diff --git "a/fold_0/test.json" "b/fold_0/test.json" new file mode 100644--- /dev/null +++ "b/fold_0/test.json" @@ -0,0 +1,18338 @@ +[ + { + "local_env": "P4/mmm\nAl (1a) [Ti@@]123[Ti@]45[Al]673[Al]389%10[Al]%11%122[Ti@]21[Ti@@]14[Al]453[Ti@@]37[Ti]69%12[Ti@@]5%11[Al]821[Ti]%10435\nTi (1d) [Ti]1234[Al@@]56[Al@]73[Ti]389[Al@@]%102[Al@]21[Ti]1%115[Ti]5%1243[Al]38%10[Al@]2%11[Ti]2%123[Al@@]61[Al]7952", + "composition": "AlTi", + "cif_symmetrized": "data_TiAl\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiAl\n_chemical_formula_sum 'Ti1 Al1'\n_cell_volume 32.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAl\n_chemical_formula_sum 'Ti1 Al1'\n_cell_volume 32.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nAl 1 2.8", + "mbid": "mb-log-kvrh-00006", + "atom_sequences": "Ti Al", + "atom_sequences_plusplus": "Ti Al 2.82 2.82 4.06 90 90 90", + "crystal_text_llm": "2.8 2.8 4.1\n90 90 90\nTi\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00", + "slices": "Ti Al 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Cmcm\nMg (2a) [O][Mg][O].[O].[O].[O].[O]\nS (2c) [O]S(=O)(=O)[O]\nO (4f) [Mg]O[S]\nO (4g) O=S", + "composition": "Mg2O8S2", + "cif_symmetrized": "data_MgSO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.22\n_cell_length_b 8.01\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural MgSO4\n_chemical_formula_sum 'Mg4 S4 O16'\n_cell_volume 276.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n S S1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.25 0.07 1.0\n O O3 8 0.23 0.46 0.25 1.0\n", + "cif_p1": "data_MgSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSO4\n_chemical_formula_sum 'Mg2 S2 O8'\n_cell_volume 138.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.0 0.0 0.0 1.0\n Mg Mg9 1 0.0 0.0 0.5 1.0\n S S10 1 0.35 0.65 0.75 1.0\n S S11 1 0.65 0.35 0.25 1.0\n O O0 1 0.22 0.31 0.75 1.0\n O O1 1 0.78 0.69 0.25 1.0\n O O2 1 0.31 0.22 0.25 1.0\n O O3 1 0.69 0.78 0.75 1.0\n O O4 1 0.25 0.75 0.93 1.0\n O O5 1 0.75 0.25 0.43 1.0\n O O6 1 0.75 0.25 0.07 1.0\n O O7 1 0.25 0.75 0.57 1.0\n", + "zmatrix": "Mg\nMg 1 3.3\nS 2 3.3 1 120\nS 2 3.3 1 60 3 -50\nO 3 1.5 2 32 4 -116\nO 4 1.5 3 70 5 -180\nO 4 1.5 1 32 2 -21\nO 3 1.5 5 108 6 -59\nO 3 1.5 5 109 8 -118\nO 4 1.5 7 109 6 118\nO 4 1.5 7 109 6 -118\nO 3 1.5 5 109 8 118", + "mbid": "mb-log-kvrh-00010", + "atom_sequences": "Mg Mg S S O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg S S O O O O O O O O 4.78 4.78 6.61 90 90 113", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 113\nMg\n0.00 0.00 0.00\nMg\n0.00 0.00 0.50\nS\n0.35 0.65 0.75\nS\n0.65 0.35 0.25\nO\n0.22 0.31 0.75\nO\n0.78 0.69 0.25\nO\n0.31 0.22 0.25\nO\n0.69 0.78 0.75\nO\n0.25 0.75 0.93\nO\n0.75 0.25 0.43\nO\n0.75 0.25 0.07\nO\n0.25 0.75 0.57", + "slices": "Mg Mg S S O O O O O O O O 0 7 - - - 0 5 - - o 0 10 - o o 0 8 o - - 0 4 o o - 0 6 o o o 1 5 - - o 1 7 - - o 1 9 - o o 1 11 o - o 1 6 o o o 1 4 o o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 10 o o o 3 9 o o o " + }, + { + "local_env": "I-42d\nCu (2a) [Se][Cu]([Se])([Se])[Se]\nB (2b) [Se][B]([Se])([Se])[Se]\nSe (4d) [B][Se][B].[Cu].[Cu]", + "composition": "B2Cu2Se4", + "cif_symmetrized": "data_CuBSe2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 9.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CuBSe2\n_chemical_formula_sum 'Cu4 B4 Se8'\n_cell_volume 275.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.0 0.5 1.0\n Se Se2 8 0.2 0.25 0.62 1.0\n", + "cif_p1": "data_CuBSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 6.15\n_cell_angle_alpha 115.69\n_cell_angle_beta 115.69\n_cell_angle_gamma 89.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBSe2\n_chemical_formula_sum 'Cu2 B2 Se4'\n_cell_volume 137.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n B B2 1 0.5 0.5 0.0 1.0\n B B3 1 0.75 0.25 0.5 1.0\n Se Se4 1 0.83 0.87 0.25 1.0\n Se Se5 1 0.42 0.38 0.25 1.0\n Se Se6 1 0.63 0.17 0.75 1.0\n Se Se7 1 0.12 0.58 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 3.6\nB 2 3.6 1 63\nB 3 3.6 1 59 2 76\nSe 3 2.1 2 89 4 -95\nSe 3 2.1 4 31 2 -34\nSe 4 2.1 6 110 1 -56\nSe 2 2.4 7 56 6 147", + "mbid": "mb-log-kvrh-00040", + "atom_sequences": "Cu Cu B B Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu B B Se Se Se Se 5.33 5.33 6.15 115 115 89", + "crystal_text_llm": "5.3 5.3 6.2\n115 115 89\nCu\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nB\n0.50 0.50 0.00\nB\n0.75 0.25 0.50\nSe\n0.83 0.87 0.25\nSe\n0.42 0.38 0.25\nSe\n0.63 0.17 0.75\nSe\n0.12 0.58 0.75", + "slices": "Cu Cu B B Se Se Se Se 0 4 - - o 0 6 - o - 0 7 o - - 0 5 o o o 1 7 o o o 1 4 - o o 1 5 o o o 1 6 o + o 2 5 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 6 o o o 3 5 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "Pnma\nEr (4c) F[Er](F)(F)(F)(F)F.[F].[F]\nF (4c) F[Er](F)(F)(F)F.F[Er](F)(F)F.[F].[F]\nF (8d) F[Er](F)(F)F.F[Er](F)F.F[Er]F.[F]", + "composition": "Er4F12", + "cif_symmetrized": "data_ErF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.13\n_cell_length_b 6.85\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ErF3\n_chemical_formula_sum 'Er4 F12'\n_cell_volume 199.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.14 0.75 0.54 1.0\n F F1 8 0.16 0.06 0.35 1.0\n F F2 4 0.04 0.25 0.87 1.0\n", + "cif_p1": "data_ErF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 6.13\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErF3\n_chemical_formula_sum 'Er4 F12'\n_cell_volume 199.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er12 1 0.96 0.64 0.75 1.0\n Er Er13 1 0.46 0.86 0.25 1.0\n Er Er14 1 0.54 0.14 0.75 1.0\n Er Er15 1 0.04 0.36 0.25 1.0\n F F0 1 0.35 0.16 0.44 1.0\n F F1 1 0.85 0.34 0.56 1.0\n F F2 1 0.15 0.66 0.06 1.0\n F F3 1 0.65 0.84 0.94 1.0\n F F4 1 0.63 0.54 0.25 1.0\n F F5 1 0.13 0.96 0.75 1.0\n F F6 1 0.87 0.04 0.25 1.0\n F F7 1 0.37 0.46 0.75 1.0\n F F8 1 0.35 0.16 0.06 1.0\n F F9 1 0.85 0.34 0.94 1.0\n F F10 1 0.15 0.66 0.44 1.0\n F F11 1 0.65 0.84 0.56 1.0\n", + "zmatrix": "Er\nEr 1 4.4\nEr 1 3.7 2 88\nEr 2 3.7 3 51 1 180\nF 4 2.3 3 19 2 114\nF 1 2.3 3 37 5 -45\nF 4 2.3 2 37 5 -147\nF 1 2.3 6 126 3 -42\nF 2 2.2 6 31 7 -40\nF 8 2.9 2 53 1 -161\nF 6 2.8 5 62 9 -82\nF 3 2.2 6 75 5 -82\nF 4 2.3 5 67 11 23\nF 1 2.3 3 37 6 -134\nF 4 2.3 2 37 7 -134\nF 1 2.3 2 19 8 -17", + "mbid": "mb-log-kvrh-00047", + "atom_sequences": "Er Er Er Er F F F F F F F F F F F F", + "atom_sequences_plusplus": "Er Er Er Er F F F F F F F F F F F F 4.74 6.13 6.85 90 90 90", + "crystal_text_llm": "4.7 6.1 6.9\n90 90 90\nEr\n0.96 0.64 0.75\nEr\n0.46 0.86 0.25\nEr\n0.54 0.14 0.75\nEr\n0.04 0.36 0.25\nF\n0.35 0.16 0.44\nF\n0.85 0.34 0.56\nF\n0.15 0.66 0.06\nF\n0.65 0.84 0.94\nF\n0.63 0.54 0.25\nF\n0.13 0.96 0.75\nF\n0.87 0.04 0.25\nF\n0.37 0.46 0.75\nF\n0.35 0.16 0.06\nF\n0.85 0.34 0.94\nF\n0.15 0.66 0.44\nF\n0.65 0.84 0.56", + "slices": "Er Er Er Er F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 15 o o o 0 7 o o o 0 11 + o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 7 o o - 1 15 o o o 1 8 o o o 1 10 o + o 2 9 o - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o 3 8 - o o 3 12 o o o 3 4 o o o 3 6 o o o 3 14 o o o 4 10 - o o 4 10 o o o 4 9 o - o 4 5 - o o 4 5 o o o 4 15 o - o 4 12 o o o 4 8 o o o 4 11 o o o 5 8 o o o 5 11 o o o 5 11 + o o 5 10 o o o 5 9 + - o 5 14 + o o 5 13 o o o 6 13 - o - 6 8 - o o 6 8 o o o 6 9 o o - 6 7 - o - 6 7 o o - 6 10 - + o 6 11 o o - 6 14 o o o 7 11 o o o 7 8 o o + 7 9 o o o 7 9 + o o 7 12 o + + 7 15 o o o 7 10 o + + 8 14 o o o 8 14 + o o 8 13 o o - 8 15 o o o 8 12 o o o 9 15 - o o 9 15 o o o 9 14 o o o 9 12 o + + 9 13 - + o 10 15 o - o 10 12 o o o 10 12 + o o 10 13 o o - 10 14 + - o 11 12 o o + 11 13 - o o 11 13 o o o 11 14 o o o 11 15 o o o 12 13 - o - 12 13 o o - 14 15 - o o 14 15 o o o " + }, + { + "local_env": "C2/m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nPd (2g) [O][Pd]([O])([O])([O])([O])[O]\nLi (2h) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Pd]O[Pd].[Li][Li].[Li].[Li]\nO (4j) [Li][Pd]O[Pd].[Li][Li].[Li]", + "composition": "Li4O6Pd2", + "cif_symmetrized": "data_Li2PdO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.19\n_cell_length_b 9.01\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2PdO3\n_chemical_formula_sum 'Li8 Pd4 O12'\n_cell_volume 227.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.17 0.5 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Li Li2 2 0.0 0.5 0.5 1.0\n Pd Pd3 4 0.0 0.33 0.0 1.0\n O O4 8 0.25 0.17 0.23 1.0\n O O5 4 0.23 0.5 0.24 1.0\n", + "cif_p1": "data_Li2PdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.2\n_cell_length_c 5.14\n_cell_angle_alpha 80.5\n_cell_angle_beta 99.5\n_cell_angle_gamma 59.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PdO3\n_chemical_formula_sum 'Li4 Pd2 O6'\n_cell_volume 113.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Li Li1 1 0.17 0.17 0.5 1.0\n Li Li2 1 0.83 0.83 0.5 1.0\n Li Li3 1 0.0 0.0 0.0 1.0\n Pd Pd4 1 0.33 0.33 0.0 1.0\n Pd Pd5 1 0.67 0.67 0.0 1.0\n O O6 1 0.27 0.73 0.76 1.0\n O O7 1 0.08 0.58 0.23 1.0\n O O8 1 0.42 0.92 0.23 1.0\n O O9 1 0.92 0.42 0.77 1.0\n O O10 1 0.58 0.08 0.77 1.0\n O O11 1 0.73 0.27 0.24 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nLi 1 3.0 2 180\nLi 2 3.0 1 121 3 0\nPd 2 3.0 1 60 4 0\nPd 3 3.0 1 60 5 0\nO 1 2.1 2 90 3 -169\nO 5 2.0 2 45 1 -58\nO 6 2.0 3 45 1 58\nO 3 2.1 1 47 7 85\nO 2 2.1 1 47 7 -85\nO 6 2.0 5 43 1 54", + "mbid": "mb-log-kvrh-00049", + "atom_sequences": "Li Li Li Li Pd Pd O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Pd Pd O O O O O O 5.2 5.2 5.14 80 99 59", + "crystal_text_llm": "5.2 5.2 5.1\n80 99 59\nLi\n0.50 0.50 0.50\nLi\n0.17 0.17 0.50\nLi\n0.83 0.83 0.50\nLi\n0.00 0.00 0.00\nPd\n0.33 0.33 0.00\nPd\n0.67 0.67 0.00\nO\n0.27 0.73 0.76\nO\n0.08 0.58 0.23\nO\n0.42 0.92 0.23\nO\n0.92 0.42 0.77\nO\n0.58 0.08 0.77\nO\n0.73 0.27 0.24", + "slices": "Li Li Li Li Pd Pd O O O O O O 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 o o o 1 6 o - o 1 11 - o o 1 9 - o o 1 8 o - o 1 10 o o o 1 7 o o o 2 9 o o o 2 8 o o o 2 10 o + o 2 7 + o o 2 6 + o o 2 11 o + o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 8 o - o 4 9 - o - 4 7 o o o 4 10 o o - 4 11 o o o 4 6 o o - 5 11 o o o 5 6 o o - 5 8 o o o 5 9 o o - 5 7 + o o 5 10 o + - " + }, + { + "local_env": "R-3m\nRb (1a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O][Rb].[O][Rb].[O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Lu]O[Lu].[Rb][Rb].[Rb].[Lu]", + "composition": "LuO2Rb", + "cif_symmetrized": "data_RbLuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 19.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural RbLuO2\n_chemical_formula_sum 'Rb3 Lu3 O6'\n_cell_volume 198.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.0 1.0\n Lu Lu1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_RbLuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 29.03\n_cell_angle_beta 29.03\n_cell_angle_gamma 29.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLuO2\n_chemical_formula_sum 'Rb1 Lu1 O2'\n_cell_volume 66.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n Lu Lu3 1 0.5 0.5 0.5 1.0\n O O0 1 0.78 0.78 0.78 1.0\n O O1 1 0.22 0.22 0.22 1.0\n", + "zmatrix": "Rb\nLu 1 9.8\nO 2 5.4 1 180\nO 1 4.4 2 0 3 90", + "mbid": "mb-log-kvrh-00052", + "atom_sequences": "Rb Lu O O", + "atom_sequences_plusplus": "Rb Lu O O 6.82 6.82 6.82 29 29 29", + "crystal_text_llm": "6.8 6.8 6.8\n29 29 29\nRb\n0.00 0.00 0.00\nLu\n0.50 0.50 0.50\nO\n0.78 0.78 0.78\nO\n0.22 0.22 0.22", + "slices": "Rb Lu O O 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "C2/m\nAs (2i) [As]1[As][Nb]2345[As][Nb]675[As][Nb@@]51[As][As][Nb]184[As]2[Nb]71([As]5)([As]36)[As]8\nAs (2i) [As][As]1[Nb]2[Nb]1[As][Nb][As]2\nNb (2i) [As][Nb]12[As][Nb]([As]1)([As]2)([As])([As])[As].[As]", + "composition": "As4Nb2", + "cif_symmetrized": "data_NbAs2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.45\n_cell_length_b 3.42\n_cell_length_c 7.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbAs2\n_chemical_formula_sum 'Nb4 As8'\n_cell_volume 221.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.16 0.0 0.2 1.0\n As As1 4 0.09 0.5 0.89 1.0\n As As2 4 0.14 0.0 0.53 1.0\n", + "cif_p1": "data_NbAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.03\n_cell_length_c 7.13\n_cell_angle_alpha 78.79\n_cell_angle_beta 76.14\n_cell_angle_gamma 70.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAs2\n_chemical_formula_sum 'Nb2 As4'\n_cell_volume 110.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.16 0.88 0.8 1.0\n Nb Nb5 1 0.84 0.12 0.2 1.0\n As As0 1 0.86 0.75 0.53 1.0\n As As1 1 0.14 0.25 0.47 1.0\n As As2 1 0.59 0.7 0.11 1.0\n As As3 1 0.41 0.3 0.89 1.0\n", + "zmatrix": "Nb\nNb 1 5.9\nAs 1 2.7 2 44\nAs 2 2.7 3 69 1 0\nAs 2 2.8 3 52 4 96\nAs 1 2.8 4 52 3 -96", + "mbid": "mb-log-kvrh-00057", + "atom_sequences": "Nb Nb As As As As", + "atom_sequences_plusplus": "Nb Nb As As As As 3.42 5.03 7.13 78 76 70", + "crystal_text_llm": "3.4 5.0 7.1\n78 76 70\nNb\n0.16 0.88 0.80\nNb\n0.84 0.12 0.20\nAs\n0.86 0.75 0.53\nAs\n0.14 0.25 0.47\nAs\n0.59 0.70 0.11\nAs\n0.41 0.30 0.89", + "slices": "Nb Nb As As As As 0 2 - o o 0 2 o o o 0 5 o o o 0 5 - + o 0 5 o + o 0 4 - o + 0 4 o o + 0 1 - + + 0 3 o + o 1 4 o - o 1 4 + - o 1 4 o o o 1 2 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 + o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o o - 4 5 + o - 4 5 o + - " + }, + { + "local_env": "P2_1\nAg (2a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3\nAg (2a) [Ag][S@@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2\nS (2a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34", + "composition": "Ag4S2", + "cif_symmetrized": "data_Ag2S\n_symmetry_space_group_name_H-M P2_1\n_cell_length_a 4.35\n_cell_length_b 5.9\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 4\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 146.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.02 0.48 0.49 1.0\n Ag Ag1 2 0.09 0.55 0.01 1.0\n S S2 2 0.29 0.23 0.8 1.0\n", + "cif_p1": "data_Ag2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.9\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 146.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag2 1 0.91 0.45 0.01 1.0\n Ag Ag3 1 0.09 0.95 0.99 1.0\n Ag Ag4 1 0.47 0.52 0.49 1.0\n Ag Ag5 1 0.53 0.02 0.51 1.0\n S S0 1 0.51 0.77 0.8 1.0\n S S1 1 0.49 0.27 0.2 1.0\n", + "zmatrix": "Ag\nAg 1 9.0\nAg 1 4.3 2 14\nAg 3 3.0 1 83 2 -171\nS 3 2.4 2 22 4 -108\nS 4 2.4 3 53 1 -24", + "mbid": "mb-log-kvrh-00071", + "atom_sequences": "Ag Ag Ag Ag S S", + "atom_sequences_plusplus": "Ag Ag Ag Ag S S 4.35 5.9 6.37 90 116 90", + "crystal_text_llm": "4.3 5.9 6.4\n90 116 90\nAg\n0.91 0.45 0.01\nAg\n0.09 0.95 0.99\nAg\n0.47 0.52 0.49\nAg\n0.53 0.02 0.51\nS\n0.51 0.77 0.80\nS\n0.49 0.27 0.20", + "slices": "Ag Ag Ag Ag S S 0 5 o o o 0 5 + o o 0 4 o o - 0 2 o o - 0 2 + o o 0 1 + - - 0 1 + o - 1 4 - o o 1 4 o o o 1 3 - + o 1 3 o + + 1 5 o + + 2 5 o o o 2 3 o o o 2 3 o + o 2 4 o o o 3 4 o - o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Zn]1=[Si][Zn]=[Si][Zn]=[Si]1.[Sr][Si]1=[Zn][Si]=[Zn][Si]=[Zn]1\nZn (2c) [Sr][Si]1([Sr])([Sr])[Sr][Si@]23[Zn]1[Si]([Sr]2)[Sr]3\nSi (2d) [Sr][Zn]1([Sr])[Sr][Zn@]23[Si@]1([Sr])[Zn]([Sr]2)[Sr]3", + "composition": "Si2Sr2Zn2", + "cif_symmetrized": "data_SrZnSi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrZnSi\n_chemical_formula_sum 'Sr2 Zn2 Si2'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.25 1.0\n Si Si2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_SrZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnSi\n_chemical_formula_sum 'Sr2 Zn2 Si2'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.5 1.0\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.25 1.0\n Zn Zn3 1 0.67 0.33 0.75 1.0\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 4.5\nZn 1 3.4 2 48\nZn 1 3.4 3 100 2 139\nSi 3 2.5 1 68 2 -69\nSi 4 2.5 1 68 3 70", + "mbid": "mb-log-kvrh-00077", + "atom_sequences": "Sr Sr Zn Zn Si Si", + "atom_sequences_plusplus": "Sr Sr Zn Zn Si Si 4.32 4.32 9.01 90 90 120", + "crystal_text_llm": "4.3 4.3 9.0\n90 90 120\nSr\n0.00 0.00 0.50\nSr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.25\nZn\n0.67 0.33 0.75\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75", + "slices": "Sr Sr Zn Zn Si Si 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P-62m\nBi (1a) [Na][Bi]([Na])[Na].[Na][Na].[Na][Ba].[Ba].[Ba]\nBi (2d) [Na][Bi]([Na])[Na].[Ba][Ba][Ba].[Ba][Ba].[Ba]\nBa (3f) [Na][Bi]([Na])[Na].[Na][Bi].[Na][Bi].[Ba][Bi].[Na].[Bi]\nNa (3g) [Ba][Bi]([Ba])[Ba].[Na][Bi][Ba][Bi]([Ba][Bi]([Na])[Na])[Ba]", + "composition": "Ba3Bi3Na3", + "cif_symmetrized": "data_BaNaBi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.74\n_cell_length_b 8.74\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural BaNaBi\n_chemical_formula_sum 'Ba3 Na3 Bi3'\n_cell_volume 342.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.42 0.0 1.0\n Na Na1 3 0.0 0.76 0.5 1.0\n Bi Bi2 2 0.33 0.67 0.5 1.0\n Bi Bi3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaNaBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.74\n_cell_length_b 8.74\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaBi\n_chemical_formula_sum 'Ba3 Na3 Bi3'\n_cell_volume 342.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.42 0.0 0.0 1.0\n Ba Ba4 1 0.58 0.58 0.0 1.0\n Ba Ba5 1 0.0 0.42 0.0 1.0\n Na Na0 1 0.76 0.0 0.5 1.0\n Na Na1 1 0.0 0.76 0.5 1.0\n Na Na2 1 0.24 0.24 0.5 1.0\n Bi Bi6 1 0.0 0.0 0.0 1.0\n Bi Bi7 1 0.33 0.67 0.5 1.0\n Bi Bi8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 4.5\nBa 2 4.5 1 88\nNa 1 4.0 2 101 3 -138\nNa 3 4.0 2 101 1 138\nNa 2 4.0 1 57 3 51\nBi 6 3.3 1 58 3 40\nBi 5 3.4 6 30 2 -41\nBi 4 3.4 6 30 2 41", + "mbid": "mb-log-kvrh-00090", + "atom_sequences": "Ba Ba Ba Na Na Na Bi Bi Bi", + "atom_sequences_plusplus": "Ba Ba Ba Na Na Na Bi Bi Bi 8.74 8.74 5.17 90 90 120", + "crystal_text_llm": "8.7 8.7 5.2\n90 90 119\nBa\n0.42 0.00 0.00\nBa\n0.58 0.58 0.00\nBa\n0.00 0.42 0.00\nNa\n0.76 0.00 0.50\nNa\n0.00 0.76 0.50\nNa\n0.24 0.24 0.50\nBi\n0.00 0.00 0.00\nBi\n0.33 0.67 0.50\nBi\n0.67 0.33 0.50", + "slices": "Ba Ba Ba Na Na Na Bi Bi Bi 0 4 o - - 0 4 o - o 0 2 o - o 0 2 + o o 0 5 o o - 0 5 o o o 0 6 o o o 0 1 o o o 0 1 o - o 0 7 o - - 0 7 o - o 0 8 o o - 0 8 o o o 0 3 o o - 0 3 o o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 + o o 1 3 o + - 1 3 o + o 1 7 o o - 1 7 o o o 1 8 o o - 1 8 o o o 1 4 + o - 1 4 + o o 1 6 + + o 2 8 - o - 2 8 - o o 2 3 - o - 2 3 - o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 6 o o o 2 7 o o - 2 7 o o o 3 7 o - o 3 8 o o o 3 4 + - o 3 6 + o o 3 6 + o + 3 5 + o o 4 8 - o o 4 6 o + o 4 6 o + + 4 7 o o o 4 5 o + o 5 6 o o o 5 6 o o + 5 7 o o o 5 8 o o o " + }, + { + "local_env": "Cmcm\nAg (2b) [Sb]1[Ag][Ag]21[Sb][Ag]2.[K][K].[K][K]\nSb (2c) [K][Sb]1[Ag][Ag]1.[K][K].[K][K].[K][K].[K]\nK (4g) [K][Sb]1[Ag][Ag]1.[K][Sb]([Ag]=[Ag][Sb]([K])[K])[K].[K][Sb][K].[K]", + "composition": "Ag2K4Sb2", + "cif_symmetrized": "data_K2AgSb\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.61\n_cell_length_b 8.38\n_cell_length_c 6.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2AgSb\n_chemical_formula_sum 'K8 Ag4 Sb4'\n_cell_volume 565.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.15 0.75 1.0\n Ag Ag1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.23 0.25 1.0\n", + "cif_p1": "data_K2AgSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.76\n_cell_length_c 6.76\n_cell_angle_alpha 103.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AgSb\n_chemical_formula_sum 'K4 Ag2 Sb2'\n_cell_volume 282.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.68 0.02 1.0\n K K1 1 0.75 0.32 0.98 1.0\n K K2 1 0.25 0.02 0.68 1.0\n K K3 1 0.75 0.98 0.32 1.0\n Ag Ag4 1 0.0 0.5 0.5 1.0\n Ag Ag5 1 0.5 0.5 0.5 1.0\n Sb Sb6 1 0.25 0.23 0.23 1.0\n Sb Sb7 1 0.75 0.77 0.77 1.0\n", + "zmatrix": "K\nK 1 8.0\nK 2 4.0 1 60\nK 1 4.0 2 60 3 180\nAg 1 4.0 3 30 4 -104\nAg 5 3.2 2 38 3 -119\nSb 6 2.7 5 54 3 70\nSb 6 2.7 2 61 4 -19", + "mbid": "mb-log-kvrh-00097", + "atom_sequences": "K K K K Ag Ag Sb Sb", + "atom_sequences_plusplus": "K K K K Ag Ag Sb Sb 6.36 6.76 6.76 103 90 90", + "crystal_text_llm": "6.4 6.8 6.8\n103 90 90\nK\n0.25 0.68 0.02\nK\n0.75 0.32 0.98\nK\n0.25 0.02 0.68\nK\n0.75 0.98 0.32\nAg\n0.00 0.50 0.50\nAg\n0.50 0.50 0.50\nSb\n0.25 0.23 0.23\nSb\n0.75 0.77 0.77", + "slices": "K K K K Ag Ag Sb Sb 0 2 o o - 0 2 o + - 0 2 o + o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o + o 0 1 - o - 0 1 o o - 0 7 - o - 0 7 o o - 0 3 - o o 0 3 o o o 0 5 o o - 0 5 o o o 1 2 o o o 1 2 + o o 1 7 o - o 1 7 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 6 o o + 1 6 + o + 1 5 o o o 1 5 o o + 1 4 + o o 1 4 + o + 2 4 o - o 2 4 o o o 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 o - o 2 5 o o o 2 6 o o o 2 6 o o + 3 5 o o o 3 5 o + o 3 6 o + o 3 6 + + o 3 7 o o - 3 7 o o o 3 4 + o o 3 4 + + o 4 5 - o o 4 5 o o o 4 7 - o o 4 6 o o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "Pna2_1\nO (4a) [Al]O[Al].[Na][Na]\nO (4a) [Na][Al]O[Al][Na]\nAl (4a) [O][Al]([O])([O])[O]\nNa (4a) [O][Na].[O].[O].[O].[O]", + "composition": "Al4Na4O8", + "cif_symmetrized": "data_NaAlO2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.46\n_cell_length_b 7.06\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na4 Al4 O8'\n_cell_volume 204.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.07 0.62 0.99 1.0\n Al Al1 4 0.06 0.13 0.0 1.0\n O O2 4 0.03 0.08 0.33 1.0\n O O3 4 0.13 0.67 0.43 1.0\n", + "cif_p1": "data_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.46\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na4 Al4 O8'\n_cell_volume 204.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na8 1 0.49 0.43 0.12 1.0\n Na Na9 1 0.99 0.07 0.62 1.0\n Na Na10 1 0.99 0.57 0.88 1.0\n Na Na11 1 0.49 0.93 0.38 1.0\n Al Al12 1 0.0 0.56 0.37 1.0\n Al Al13 1 0.5 0.44 0.63 1.0\n Al Al14 1 0.5 0.94 0.87 1.0\n Al Al15 1 0.0 0.06 0.13 1.0\n O O0 1 0.93 0.87 0.33 1.0\n O O1 1 0.43 0.13 0.67 1.0\n O O2 1 0.43 0.63 0.83 1.0\n O O3 1 0.93 0.37 0.17 1.0\n O O4 1 0.33 0.53 0.42 1.0\n O O5 1 0.33 0.03 0.08 1.0\n O O6 1 0.83 0.97 0.92 1.0\n O O7 1 0.83 0.47 0.58 1.0\n", + "zmatrix": "Na\nNa 1 4.8\nNa 2 3.3 1 94\nNa 1 3.3 3 54 2 180\nAl 1 3.2 4 61 2 100\nAl 3 3.2 4 41 5 11\nAl 6 3.2 3 61 4 -57\nAl 5 3.2 1 61 6 -113\nO 4 2.4 1 79 6 92\nO 6 1.8 2 65 5 70\nO 6 1.8 7 25 10 13\nO 1 2.4 9 53 2 -50\nO 6 1.8 5 24 1 24\nO 8 1.8 1 44 13 -130\nO 7 1.8 3 44 11 177\nO 6 1.8 3 46 2 -53", + "mbid": "mb-log-kvrh-00098", + "atom_sequences": "Na Na Na Na Al Al Al Al O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Al Al Al Al O O O O O O O O 5.29 5.46 7.06 90 90 90", + "crystal_text_llm": "5.3 5.5 7.1\n90 90 90\nNa\n0.49 0.43 0.12\nNa\n0.99 0.07 0.62\nNa\n0.99 0.57 0.88\nNa\n0.49 0.93 0.38\nAl\n0.00 0.56 0.37\nAl\n0.50 0.44 0.63\nAl\n0.50 0.94 0.87\nAl\n0.00 0.06 0.13\nO\n0.93 0.87 0.33\nO\n0.43 0.13 0.67\nO\n0.43 0.63 0.83\nO\n0.93 0.37 0.17\nO\n0.33 0.53 0.42\nO\n0.33 0.03 0.08\nO\n0.83 0.97 0.92\nO\n0.83 0.47 0.58", + "slices": "Na Na Na Na Al Al Al Al O O O O O O O O 0 13 o o o 0 10 o o - 0 12 o o o 0 11 o o o 1 8 o - o 1 14 o - o 1 15 o o o 1 9 + o o 2 15 o o o 2 11 o o + 2 14 o o o 2 10 + o o 3 12 o o o 3 13 o + o 3 9 o + o 3 8 o o o 4 11 - o o 4 15 - o o 4 8 - o o 4 12 o o o 5 9 o o o 5 12 o o o 5 10 o o o 5 15 o o o 6 10 o o o 6 9 o + o 6 13 o + + 6 14 o o o 7 14 - - - 7 8 - - o 7 11 - o o 7 13 o o o " + }, + { + "local_env": "Immm\nBa (1b) [Ba]1[Al]2[Al][Sn@]34[Ba][Sn@@]5([Al]1[Al][Sn@]1([Ba][Sn@]2([Al]=[Al]4)[Ba]1)[Al]=[Al]5)[Ba]3\nBa (2i) [Al]1[Sn][Ba][Sn]2([Ba][Sn]1)[Ba][Sn]1[Al][Sn]([Ba]2)[Ba]1\nSn (2i) [Ba][Ba][Al]123[Ba][Sn@@]43[Al]([Ba]1)([Ba]2)([Ba]4)[Ba]\nAl (2j) [Al][Al]([Sn])[Sn]", + "composition": "Al2Ba3Sn2", + "cif_symmetrized": "data_Ba3(AlSn)2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.63\n_cell_length_b 5.28\n_cell_length_c 20.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ba3(AlSn)2\n_chemical_formula_sum 'Ba6 Al4 Sn4'\n_cell_volume 509.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.18 1.0\n Ba Ba1 2 0.0 0.5 0.5 1.0\n Al Al2 4 0.0 0.5 0.06 1.0\n Sn Sn3 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ba3(AlSn)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 5.28\n_cell_length_c 11.0\n_cell_angle_alpha 103.88\n_cell_angle_beta 102.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(AlSn)2\n_chemical_formula_sum 'Ba3 Al2 Sn2'\n_cell_volume 254.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.5 0.0 0.0 1.0\n Ba Ba5 1 0.82 0.82 0.64 1.0\n Ba Ba6 1 0.18 0.18 0.36 1.0\n Al Al0 1 0.94 0.44 0.88 1.0\n Al Al1 1 0.06 0.56 0.12 1.0\n Sn Sn2 1 0.36 0.36 0.73 1.0\n Sn Sn3 1 0.64 0.64 0.27 1.0\n", + "zmatrix": "Ba\nBa 1 7.1\nBa 1 4.4 2 38\nAl 2 3.6 3 91 1 -127\nAl 3 3.6 1 54 2 79\nSn 4 2.8 2 67 3 -33\nSn 5 2.8 3 67 2 33", + "mbid": "mb-log-kvrh-00102", + "atom_sequences": "Ba Ba Ba Al Al Sn Sn", + "atom_sequences_plusplus": "Ba Ba Ba Al Al Sn Sn 4.63 5.28 11.0 103 102 90", + "crystal_text_llm": "4.6 5.3 11.0\n103 102 89\nBa\n0.50 0.00 0.00\nBa\n0.82 0.82 0.64\nBa\n0.18 0.18 0.36\nAl\n0.94 0.44 0.88\nAl\n0.06 0.56 0.12\nSn\n0.36 0.36 0.73\nSn\n0.64 0.64 0.27", + "slices": "Ba Ba Ba Al Al Sn Sn 0 5 o - - 0 5 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 o - - 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 6 o - o 0 6 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o " + }, + { + "local_env": "Ibam\nAl (2a) [P][Al]([P])([P])[P]\nNa (2b) [Na]P([Al]P([K])[Na])[K].[K][P][Al]P([K])[Na]\nK (4j) [K]P([K])[K].[Na][P][Al][P]([Al][P][Na])([K])[K].[P]\nP (4j) [K][Al](P([K])([Al])([Na])[Na])[K].[K]", + "composition": "Al2K4Na2P4", + "cif_symmetrized": "data_K2NaAlP2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.67\n_cell_length_b 14.7\n_cell_length_c 6.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural K2NaAlP2\n_chemical_formula_sum 'K8 Na4 Al4 P8'\n_cell_volume 619.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.24 0.32 0.0 1.0\n Na Na1 4 0.0 0.5 0.25 1.0\n Al Al2 4 0.0 0.0 0.25 1.0\n P P3 8 0.2 0.09 0.0 1.0\n", + "cif_p1": "data_K2NaAlP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32\n_cell_length_b 6.67\n_cell_length_c 8.67\n_cell_angle_alpha 112.62\n_cell_angle_beta 111.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2NaAlP2\n_chemical_formula_sum 'K4 Na2 Al2 P4'\n_cell_volume 309.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K8 1 0.82 0.08 0.65 1.0\n K K9 1 0.18 0.92 0.35 1.0\n K K10 1 0.68 0.43 0.35 1.0\n K K11 1 0.32 0.57 0.65 1.0\n Na Na0 1 0.25 0.5 0.0 1.0\n Na Na1 1 0.75 0.5 0.0 1.0\n Al Al2 1 0.75 0.0 0.0 1.0\n Al Al3 1 0.25 0.0 0.0 1.0\n P P4 1 0.09 0.29 0.18 1.0\n P P5 1 0.59 0.89 0.18 1.0\n P P6 1 0.41 0.11 0.82 1.0\n P P7 1 0.91 0.71 0.82 1.0\n", + "zmatrix": "K\nK 1 7.6\nK 1 4.0 2 28\nK 3 3.8 2 56 1 0\nNa 2 3.4 3 49 4 -133\nNa 5 3.2 3 63 2 126\nAl 6 3.3 3 62 5 -106\nAl 7 3.2 5 47 3 91\nP 8 2.5 5 58 3 81\nP 5 2.9 6 57 2 24\nP 1 3.4 4 56 9 -113\nP 4 3.4 3 56 1 69", + "mbid": "mb-log-kvrh-00117", + "atom_sequences": "K K K K Na Na Al Al P P P P", + "atom_sequences_plusplus": "K K K K Na Na Al Al P P P P 6.32 6.67 8.67 112 111 90", + "crystal_text_llm": "6.3 6.7 8.7\n112 111 90\nK\n0.82 0.08 0.65\nK\n0.18 0.92 0.35\nK\n0.68 0.43 0.35\nK\n0.32 0.57 0.65\nNa\n0.25 0.50 0.00\nNa\n0.75 0.50 0.00\nAl\n0.75 0.00 0.00\nAl\n0.25 0.00 0.00\nP\n0.09 0.29 0.18\nP\n0.59 0.89 0.18\nP\n0.41 0.11 0.82\nP\n0.91 0.71 0.82", + "slices": "K K K K Na Na Al Al P P P P 0 9 o - o 0 2 o - o 0 2 o o o 0 1 o - o 0 1 + - o 0 6 o o + 0 11 o o o 0 11 o - o 0 5 o o + 0 10 o o o 0 10 + o o 0 7 + o + 0 8 + o + 0 4 + o + 1 9 - o o 1 9 o o o 1 5 - o o 1 11 - o - 1 8 o + o 1 8 o o o 1 6 - + o 1 4 o o o 1 3 o o o 1 3 o + o 1 7 o + o 1 10 o + o 2 7 o o o 2 10 o o - 2 8 o o o 2 8 + o o 2 9 o o o 2 9 o - o 2 4 o o o 2 3 o o o 2 3 + o o 2 6 o o o 2 5 o o o 2 11 o o o 3 8 o o o 3 4 o o + 3 10 o + o 3 10 o o o 3 7 o + + 3 11 - o o 3 11 o o o 3 5 o o + 3 6 o + + 3 9 o o + 4 8 o o o 4 7 o + o 4 7 o o o 4 11 - o - 4 5 - o o 4 5 o o o 4 10 o o - 4 9 o o o 5 10 o o - 5 6 o + o 5 6 o o o 5 9 o o o 5 8 + o o 5 11 o o - 6 9 o - o 6 10 o o - 6 11 o - - 6 8 + o o 7 11 - - - 7 8 o o o 7 9 o - o 7 10 o o - " + }, + { + "local_env": "R-3m\nK (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Y]O[Y].[K][K].[K].[Y]", + "composition": "KO2Y", + "cif_symmetrized": "data_KYO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 18.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural KYO2\n_chemical_formula_sum 'K3 Y3 O6'\n_cell_volume 198.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.0 1.0\n Y Y1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_KYO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.58\n_cell_length_b 6.58\n_cell_length_c 6.58\n_cell_angle_alpha 30.76\n_cell_angle_beta 30.76\n_cell_angle_gamma 30.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYO2\n_chemical_formula_sum 'K1 Y1 O2'\n_cell_volume 66.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.0 0.0 1.0\n Y Y3 1 0.5 0.5 0.5 1.0\n O O0 1 0.23 0.23 0.23 1.0\n O O1 1 0.77 0.77 0.77 1.0\n", + "zmatrix": "K\nY 1 9.4\nO 1 4.3 2 0\nO 2 5.1 3 180 1 90", + "mbid": "mb-log-kvrh-00120", + "atom_sequences": "K Y O O", + "atom_sequences_plusplus": "K Y O O 6.58 6.58 6.58 30 30 30", + "crystal_text_llm": "6.6 6.6 6.6\n30 30 30\nK\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nO\n0.23 0.23 0.23\nO\n0.77 0.77 0.77", + "slices": "K Y O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "I-4\nAs (1a) [O][As]([O])[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[As]", + "composition": "AsBO4", + "cif_symmetrized": "data_BAsO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural BAsO4\n_chemical_formula_sum 'B2 As2 O8'\n_cell_volume 144.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.0 0.5 0.75 1.0\n As As1 2 0.0 0.0 0.0 1.0\n O O2 8 0.16 0.28 0.87 1.0\n", + "cif_p1": "data_BAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.73\n_cell_angle_alpha 119.02\n_cell_angle_beta 119.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsO4\n_chemical_formula_sum 'B1 As1 O4'\n_cell_volume 72.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25 0.75 0.5 1.0\n As As5 1 0.0 0.0 0.0 1.0\n O O1 1 0.14 0.71 0.73 1.0\n O O2 1 0.29 0.41 0.27 1.0\n O O3 1 0.59 0.02 0.73 1.0\n O O4 1 0.98 0.86 0.27 1.0\n", + "zmatrix": "B\nAs 1 2.9\nO 1 1.5 2 87\nO 1 1.5 2 29 3 136\nO 2 3.1 4 79 3 -78\nO 4 3.8 1 92 2 163", + "mbid": "mb-log-kvrh-00124", + "atom_sequences": "B As O O O O", + "atom_sequences_plusplus": "B As O O O O 4.59 4.59 4.73 119 119 90", + "crystal_text_llm": "4.6 4.6 4.7\n119 119 90\nB\n0.25 0.75 0.50\nAs\n0.00 0.00 0.00\nO\n0.14 0.71 0.73\nO\n0.29 0.41 0.27\nO\n0.59 0.02 0.73\nO\n0.98 0.86 0.27", + "slices": "B As O O O O 0 2 o o o 0 5 - o o 0 3 o o o 0 4 o + o 1 4 - o - 1 2 o - - 1 5 - - o 1 3 o o o " + }, + { + "local_env": "Cmcm\nAu (2a) [S][Au][S]\nS (2c) [Au]S[Au]\nRb (2c) [Rb][S]([Au])[Au].[Rb]S[Au].[Rb]S[Au].[Au]S[Au].[S]", + "composition": "Au2Rb2S2", + "cif_symmetrized": "data_RbAuS\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.74\n_cell_length_b 8.16\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural RbAuS\n_chemical_formula_sum 'Rb4 Au4 S4'\n_cell_volume 390.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.38 0.25 1.0\n Au Au1 4 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.19 0.75 1.0\n", + "cif_p1": "data_RbAuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAuS\n_chemical_formula_sum 'Rb2 Au2 S2'\n_cell_volume 195.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.62 0.38 0.25 1.0\n Rb Rb3 1 0.38 0.62 0.75 1.0\n Au Au4 1 0.0 0.0 0.0 1.0\n Au Au5 1 0.0 0.0 0.5 1.0\n S S0 1 0.19 0.81 0.25 1.0\n S S1 1 0.81 0.19 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 4.1\nAu 1 3.9 2 105\nAu 3 3.5 1 63 2 -30\nS 1 3.6 2 60 3 62\nS 2 3.6 1 60 4 90", + "mbid": "mb-log-kvrh-00126", + "atom_sequences": "Rb Rb Au Au S S", + "atom_sequences_plusplus": "Rb Rb Au Au S S 5.29 5.29 7.1 90 90 100", + "crystal_text_llm": "5.3 5.3 7.1\n90 90 100\nRb\n0.62 0.38 0.25\nRb\n0.38 0.62 0.75\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nS\n0.19 0.81 0.25\nS\n0.81 0.19 0.75", + "slices": "Rb Rb Au Au S S 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o - o 0 4 o o o 0 4 + o o 0 1 o o - 0 1 o o o 0 5 o o - 0 5 o o o 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + + + 1 5 - o o 1 5 o o o 1 5 o + o 1 4 o o o 1 4 o o + 2 5 - o - 2 4 o - o 3 5 - o o 3 4 o - o " + }, + { + "local_env": "P-62m\nAs (2e) [Ca][As]1[Ca][As]([Ca]1)[As]([Ca])[Ca].[Ca]\nCa (3f) [As]1[As][Ca]1.[As][As].[As].[As]\nCa (3g) [As]1[As][Ca]1.[As].[As].[As].[As]\nAs (4h) [Ca][As]1[Ca][Ca][As]2[As]([Ca][Ca]1)[Ca]2", + "composition": "As6Ca6", + "cif_symmetrized": "data_CaAs\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.92\n_cell_length_b 7.92\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural CaAs\n_chemical_formula_sum 'Ca6 As6'\n_cell_volume 321.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.32 0.0 1.0\n Ca Ca1 3 0.0 0.65 0.5 1.0\n As As2 4 0.33 0.67 0.22 1.0\n As As3 2 0.0 0.0 0.29 1.0\n", + "cif_p1": "data_CaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92\n_cell_length_b 7.92\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAs\n_chemical_formula_sum 'Ca6 As6'\n_cell_volume 321.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.32 0.0 0.0 1.0\n Ca Ca1 1 0.68 0.68 0.0 1.0\n Ca Ca2 1 0.0 0.32 0.0 1.0\n Ca Ca3 1 0.65 0.0 0.5 1.0\n Ca Ca4 1 0.35 0.35 0.5 1.0\n Ca Ca5 1 0.0 0.65 0.5 1.0\n As As6 1 0.0 0.0 0.29 1.0\n As As7 1 0.0 0.0 0.71 1.0\n As As8 1 0.33 0.67 0.22 1.0\n As As9 1 0.33 0.67 0.78 1.0\n As As10 1 0.67 0.33 0.78 1.0\n As As11 1 0.67 0.33 0.22 1.0\n", + "zmatrix": "Ca\nCa 1 4.7\nCa 1 4.3 2 62\nCa 1 4.0 2 88 3 -132\nCa 2 4.0 1 54 3 68\nCa 3 4.0 5 68 2 -105\nAs 3 3.0 1 44 5 -64\nAs 7 2.5 5 65 1 133\nAs 2 3.0 3 39 5 -69\nAs 5 3.1 6 43 9 104\nAs 5 3.1 4 43 10 4\nAs 2 3.0 1 39 5 69", + "mbid": "mb-log-kvrh-00139", + "atom_sequences": "Ca Ca Ca Ca Ca Ca As As As As As As", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca As As As As As As 7.92 7.92 5.92 90 90 120", + "crystal_text_llm": "7.9 7.9 5.9\n90 90 119\nCa\n0.32 0.00 0.00\nCa\n0.68 0.68 0.00\nCa\n0.00 0.32 0.00\nCa\n0.65 0.00 0.50\nCa\n0.35 0.35 0.50\nCa\n0.00 0.65 0.50\nAs\n0.00 0.00 0.29\nAs\n0.00 0.00 0.71\nAs\n0.33 0.67 0.22\nAs\n0.33 0.67 0.78\nAs\n0.67 0.33 0.78\nAs\n0.67 0.33 0.22", + "slices": "Ca Ca Ca Ca Ca Ca As As As As As As 0 7 o o - 0 6 o o o 0 9 o - - 0 8 o - o 0 10 o o - 0 11 o o o 1 9 o o - 1 8 o o o 1 10 o o - 1 11 o o o 1 7 + + - 1 6 + + o 2 10 - o - 2 11 - o o 2 7 o o - 2 6 o o o 2 9 o o - 2 8 o o o 3 8 o - o 3 9 o - o 3 11 o o o 3 10 o o o 3 6 + o o 3 7 + o o 4 6 o o o 4 7 o o o 4 8 o o o 4 9 o o o 4 11 o o o 4 10 o o o 5 11 - o o 5 10 - o o 5 6 o + o 5 7 o + o 5 8 o o o 5 9 o o o 6 7 o o - 6 7 o o o 8 9 o o - 8 9 o o o 10 11 o o o 10 11 o o + " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Ba]1[Ba][N]21[Ba][Ba]2.[Ba].[Ba]\nNa (2c) [Ba]1[Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba][Ba][Ba][Ba].[Na].[Ba]\nBa (6h) [N][Ba][N]", + "composition": "Ba6N2Na2", + "cif_symmetrized": "data_Ba3NaN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 8.52\n_cell_length_b 8.52\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ba3NaN\n_chemical_formula_sum 'Ba6 Na2 N2'\n_cell_volume 440.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 6 0.14 0.29 0.75 1.0\n Na Na1 2 0.33 0.67 0.25 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ba3NaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52\n_cell_length_b 8.52\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3NaN\n_chemical_formula_sum 'Ba6 Na2 N2'\n_cell_volume 440.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.86 0.71 0.25 1.0\n Ba Ba5 1 0.71 0.86 0.75 1.0\n Ba Ba6 1 0.86 0.14 0.25 1.0\n Ba Ba7 1 0.14 0.86 0.75 1.0\n Ba Ba8 1 0.14 0.29 0.75 1.0\n Ba Ba9 1 0.29 0.14 0.25 1.0\n Na Na2 1 0.67 0.33 0.75 1.0\n Na Na3 1 0.33 0.67 0.25 1.0\n N N0 1 0.0 0.0 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nBa 1 4.8 2 117\nBa 2 4.8 1 117 3 -112\nBa 2 4.8 4 60 1 -73\nBa 5 4.1 3 35 1 89\nNa 5 4.3 2 55 6 59\nNa 1 4.3 6 55 2 -59\nN 6 2.8 5 42 7 129\nN 6 2.8 9 79 8 -93", + "mbid": "mb-log-kvrh-00141", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Na Na N N", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Na Na N N 8.52 8.52 7.0 90 90 120", + "crystal_text_llm": "8.5 8.5 7.0\n90 90 119\nBa\n0.86 0.71 0.25\nBa\n0.71 0.86 0.75\nBa\n0.86 0.14 0.25\nBa\n0.14 0.86 0.75\nBa\n0.14 0.29 0.75\nBa\n0.29 0.14 0.25\nNa\n0.67 0.33 0.75\nNa\n0.33 0.67 0.25\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", + "slices": "Ba Ba Ba Ba Ba Ba Na Na N N 0 9 + + o 0 8 + + o 0 6 o o o 0 6 o o - 0 7 + o o 0 7 o o o 1 8 + + o 1 9 + + + 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o o o 2 9 + o o 2 8 + o o 2 6 o o o 2 6 o o - 2 7 + o o 2 7 o - o 3 8 o + o 3 9 o + + 3 6 o + o 3 6 - o o 3 7 o o + 3 7 o o o 4 8 o o o 4 9 o o + 4 6 o o o 4 6 - o o 4 7 o o + 4 7 o o o 5 9 o o o 5 8 o o o 5 6 o o o 5 6 o o - 5 7 o - o 5 7 o o o " + }, + { + "local_env": "R-3m\nTl (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Tl]\nSb (1b) F[Sb](F)F.[F].[F].[F]\nF (6h) F[Sb](F)F", + "composition": "F6SbTl", + "cif_symmetrized": "data_TlSbF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TlSbF6\n_chemical_formula_sum 'Tl3 Sb3 F18'\n_cell_volume 439.39\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 3 0.0 0.0 0.0 1.0\n Sb Sb1 3 0.0 0.0 0.5 1.0\n F F2 18 0.11 0.55 0.31 1.0\n", + "cif_p1": "data_TlSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 96.9\n_cell_angle_beta 96.9\n_cell_angle_gamma 96.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbF6\n_chemical_formula_sum 'Tl1 Sb1 F6'\n_cell_volume 146.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl7 1 0.0 0.0 0.0 1.0\n Sb Sb6 1 0.5 0.5 0.5 1.0\n F F0 1 0.75 0.75 0.42 1.0\n F F1 1 0.75 0.42 0.75 1.0\n F F2 1 0.25 0.58 0.25 1.0\n F F3 1 0.25 0.25 0.58 1.0\n F F4 1 0.58 0.25 0.25 1.0\n F F5 1 0.42 0.75 0.75 1.0\n", + "zmatrix": "Tl\nSb 1 4.0\nF 2 1.9 1 126\nF 2 1.9 3 89 1 136\nF 2 1.9 3 91 1 -44\nF 2 1.9 5 89 4 -6\nF 2 1.9 5 89 6 89\nF 2 1.9 4 89 3 -89", + "mbid": "mb-log-kvrh-00142", + "atom_sequences": "Tl Sb F F F F F F", + "atom_sequences_plusplus": "Tl Sb F F F F F F 5.31 5.31 5.31 96 96 96", + "crystal_text_llm": "5.3 5.3 5.3\n96 96 96\nTl\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nF\n0.75 0.75 0.42\nF\n0.75 0.42 0.75\nF\n0.25 0.58 0.25\nF\n0.25 0.25 0.58\nF\n0.58 0.25 0.25\nF\n0.42 0.75 0.75", + "slices": "Tl Sb F F F F F F 0 7 - - - 0 7 o - - 0 3 - - - 0 3 - o - 0 2 - - - 0 2 - - o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 6 o o o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "R-3m\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nTi (1b) F[Ti](F)(F)(F)(F)F\nF (6h) F[Ti](F)F", + "composition": "BaF6Ti", + "cif_symmetrized": "data_BaTiF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.54\n_cell_length_b 7.54\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural BaTiF6\n_chemical_formula_sum 'Ba3 Ti3 F18'\n_cell_volume 361.63\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.0 1.0\n Ti Ti1 3 0.0 0.0 0.5 1.0\n F F2 18 0.1 0.55 0.32 1.0\n", + "cif_p1": "data_BaTiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 97.96\n_cell_angle_beta 97.96\n_cell_angle_gamma 97.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiF6\n_chemical_formula_sum 'Ba1 Ti1 F6'\n_cell_volume 120.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba7 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.5 0.5 0.5 1.0\n F F0 1 0.42 0.77 0.77 1.0\n F F1 1 0.77 0.77 0.42 1.0\n F F2 1 0.58 0.23 0.23 1.0\n F F3 1 0.23 0.58 0.23 1.0\n F F4 1 0.23 0.23 0.58 1.0\n F F5 1 0.77 0.42 0.77 1.0\n", + "zmatrix": "Ba\nTi 1 3.7\nF 2 1.9 1 127\nF 2 1.9 3 87 1 136\nF 2 1.9 4 93 1 44\nF 2 1.9 5 87 4 92\nF 2 1.9 5 87 6 88\nF 2 1.9 3 87 4 88", + "mbid": "mb-log-kvrh-00156", + "atom_sequences": "Ba Ti F F F F F F", + "atom_sequences_plusplus": "Ba Ti F F F F F F 4.99 4.99 4.99 97 97 97", + "crystal_text_llm": "5.0 5.0 5.0\n97 97 97\nBa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nF\n0.42 0.77 0.77\nF\n0.77 0.77 0.42\nF\n0.58 0.23 0.23\nF\n0.23 0.58 0.23\nF\n0.23 0.23 0.58\nF\n0.77 0.42 0.77", + "slices": "Ba Ti F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 4 - o o 0 4 o o o 0 5 o - o 0 5 o o o 0 6 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 2 o o o 1 4 o o o 1 7 o o o 1 3 o o o " + }, + { + "local_env": "R-3\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nSn (1b) F[Sn](F)(F)F.[F].[F]\nF (6f) F[Sn](F)F", + "composition": "BaF6Sn", + "cif_symmetrized": "data_BaSnF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 7.61\n_cell_length_b 7.61\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural BaSnF6\n_chemical_formula_sum 'Ba3 Sn3 F18'\n_cell_volume 377.97\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.0 0.5 1.0\n F F2 18 0.08 0.85 0.66 1.0\n", + "cif_p1": "data_BaSnF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 5.06\n_cell_angle_alpha 97.47\n_cell_angle_beta 97.47\n_cell_angle_gamma 97.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSnF6\n_chemical_formula_sum 'Ba1 Sn1 F6'\n_cell_volume 125.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba7 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.5 0.5 0.5 1.0\n F F0 1 0.43 0.82 0.75 1.0\n F F1 1 0.82 0.75 0.43 1.0\n F F2 1 0.25 0.57 0.18 1.0\n F F3 1 0.18 0.25 0.57 1.0\n F F4 1 0.57 0.18 0.25 1.0\n F F5 1 0.75 0.43 0.82 1.0\n", + "zmatrix": "Ba\nSn 1 3.8\nF 2 2.0 1 128\nF 2 2.0 3 86 1 137\nF 2 2.0 3 94 4 -94\nF 2 2.0 5 86 3 94\nF 2 2.0 5 86 6 86\nF 2 2.0 3 86 4 86", + "mbid": "mb-log-kvrh-00157", + "atom_sequences": "Ba Sn F F F F F F", + "atom_sequences_plusplus": "Ba Sn F F F F F F 5.06 5.06 5.06 97 97 97", + "crystal_text_llm": "5.1 5.1 5.1\n97 97 97\nBa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nF\n0.43 0.82 0.75\nF\n0.82 0.75 0.43\nF\n0.25 0.57 0.18\nF\n0.18 0.25 0.57\nF\n0.57 0.18 0.25\nF\n0.75 0.43 0.82", + "slices": "Ba Sn F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 1 7 o o o 1 3 o o o " + }, + { + "local_env": "Pnma\nTe (4c) [Li][Te][Li].[Li][Na].[Li][Na].[Na].[Na].[Na]\nNa (4c) [Li][Te][Li].[Li][Te][Li].[Li][Te].[Li][Te].[Na][Te].[Na].[Na]\nLi (4c) [Li][Te][Li].[Na][Te][Na].[Li][Te].[Na][Te].[Na].[Na].[Na]", + "composition": "Li4Na4Te4", + "cif_symmetrized": "data_NaLiTe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.74\n_cell_length_b 4.61\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NaLiTe\n_chemical_formula_sum 'Na4 Li4 Te4'\n_cell_volume 298.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.02 0.25 0.82 1.0\n Li Li1 4 0.14 0.25 0.43 1.0\n Te Te2 4 0.22 0.75 0.61 1.0\n", + "cif_p1": "data_NaLiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 7.74\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiTe\n_chemical_formula_sum 'Na4 Li4 Te4'\n_cell_volume 298.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.75 0.48 0.68 1.0\n Na Na5 1 0.25 0.02 0.18 1.0\n Na Na6 1 0.75 0.98 0.82 1.0\n Na Na7 1 0.25 0.52 0.32 1.0\n Li Li0 1 0.25 0.64 0.93 1.0\n Li Li1 1 0.25 0.14 0.57 1.0\n Li Li2 1 0.75 0.36 0.07 1.0\n Li Li3 1 0.75 0.86 0.43 1.0\n Te Te8 1 0.25 0.78 0.61 1.0\n Te Te9 1 0.25 0.28 0.89 1.0\n Te Te10 1 0.75 0.72 0.11 1.0\n Te Te11 1 0.75 0.22 0.39 1.0\n", + "zmatrix": "Na\nNa 1 6.0\nNa 1 4.0 2 141\nNa 1 3.9 2 41 3 0\nLi 1 3.3 3 59 4 -88\nLi 2 3.4 4 57 1 37\nLi 4 3.3 2 59 6 125\nLi 3 3.4 1 57 4 -37\nTe 8 2.8 5 28 4 53\nTe 5 2.9 6 32 1 -111\nTe 7 2.9 8 32 4 111\nTe 6 2.8 7 28 1 -53", + "mbid": "mb-log-kvrh-00159", + "atom_sequences": "Na Na Na Na Li Li Li Li Te Te Te Te", + "atom_sequences_plusplus": "Na Na Na Na Li Li Li Li Te Te Te Te 4.61 7.74 8.37 90 90 90", + "crystal_text_llm": "4.6 7.7 8.4\n90 90 90\nNa\n0.75 0.48 0.68\nNa\n0.25 0.02 0.18\nNa\n0.75 0.98 0.82\nNa\n0.25 0.52 0.32\nLi\n0.25 0.64 0.93\nLi\n0.25 0.14 0.57\nLi\n0.75 0.36 0.07\nLi\n0.75 0.86 0.43\nTe\n0.25 0.78 0.61\nTe\n0.25 0.28 0.89\nTe\n0.75 0.72 0.11\nTe\n0.75 0.22 0.39", + "slices": "Na Na Na Na Li Li Li Li Te Te Te Te 0 5 o o o 0 5 + o o 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 6 o o + 0 7 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 7 - - o 1 7 o - o 1 6 - o o 1 6 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 9 o o - 1 5 o o o 2 8 o o o 2 8 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 9 o + o 2 9 + + o 2 7 o o o 2 10 o o + 2 6 o + + 3 6 - o o 3 6 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 5 o o o 3 4 o o - 3 8 o o o 4 6 - o + 4 6 o o + 4 10 - o + 4 10 o o + 4 9 o o o 4 8 o o o 5 7 - - o 5 7 o - o 5 11 - o o 5 11 o o o 5 8 o - o 5 9 o o o 6 9 o o - 6 9 + o - 6 11 o o o 6 10 o o o 7 8 o o o 7 8 + o o 7 10 o o o 7 11 o + o " + }, + { + "local_env": "Cmcm\nCu (2b) [Cu]1[P][Cu]21[Cu][P]2\nP (2c) [Na][Cu]1[Cu]P1[Na].[Na][Na].[Na][Na].[Na][Na]\nNa (4g) [Na]P([Cu]=[Cu]P([Na])[Na])[Na].[Cu][Cu]P([Na])[Na].[Na][P][Na]", + "composition": "Cu2Na4P2", + "cif_symmetrized": "data_Na2CuP\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.69\n_cell_length_b 6.94\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Na2CuP\n_chemical_formula_sum 'Na8 Cu4 P4'\n_cell_volume 316.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.17 0.14 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n P P2 4 0.0 0.24 0.25 1.0\n", + "cif_p1": "data_Na2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 102.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuP\n_chemical_formula_sum 'Na4 Cu2 P2'\n_cell_volume 158.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.68 0.03 1.0\n Na Na1 1 0.75 0.32 0.97 1.0\n Na Na2 1 0.25 0.03 0.68 1.0\n Na Na3 1 0.75 0.97 0.32 1.0\n Cu Cu6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.5 0.5 1.0\n P P4 1 0.75 0.76 0.76 1.0\n P P5 1 0.25 0.24 0.24 1.0\n", + "zmatrix": "Na\nNa 1 6.6\nNa 2 3.3 1 60\nNa 1 3.3 2 60 3 180\nCu 1 3.3 2 0 4 -10\nCu 5 2.6 1 66 3 -41\nP 5 2.2 2 61 4 -20\nP 5 2.2 6 54 3 71", + "mbid": "mb-log-kvrh-00169", + "atom_sequences": "Na Na Na Na Cu Cu P P", + "atom_sequences_plusplus": "Na Na Na Na Cu Cu P P 5.25 5.56 5.56 102 90 90", + "crystal_text_llm": "5.2 5.6 5.6\n102 90 90\nNa\n0.25 0.68 0.03\nNa\n0.75 0.32 0.97\nNa\n0.25 0.03 0.68\nNa\n0.75 0.97 0.32\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nP\n0.75 0.76 0.76\nP\n0.25 0.24 0.24", + "slices": "Na Na Na Na Cu Cu P P 0 5 o o - 0 5 o o o 0 1 - o - 0 1 o o - 0 6 - o - 0 6 o o - 0 3 - o o 0 3 o o o 0 4 o o - 0 4 o o o 0 2 o o - 0 2 o + - 0 2 o + o 0 7 o o o 0 7 o + o 1 2 o o o 1 2 + o o 1 7 o o + 1 7 + o + 1 4 o o o 1 4 o o + 1 6 o - o 1 6 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 5 + o o 1 5 + o + 2 5 o - o 2 5 o o o 2 3 - - o 2 3 o - o 2 6 - - o 2 6 o - o 2 4 o - o 2 4 o o o 2 7 o o o 2 7 o o + 3 4 o o o 3 4 o + o 3 7 o + o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 + o o 3 5 + + o 4 7 o o o 4 5 o o o 4 5 + o o 4 6 o o o 5 6 - o o 5 7 o o o " + }, + { + "local_env": "Immm\nAu (1b) [K][Au]1[Au]([Au]21([K])([K])[Au]([Au]2([K])[K])[K])([K])[K]\nAu (2g) [K][Au]1([K])[Au]2([Au]1([Au]2([K])[K])[K])([K])[Au]\nK (2i) [K][Au]1=[Au]([K])[Au]=[Au][Au]=[Au]1[K].[K][Au]1[Au]2[Au]1([Au]2[K])[K]", + "composition": "Au3K2", + "cif_symmetrized": "data_K2Au3\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 4.97\n_cell_length_b 5.61\n_cell_length_c 10.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural K2Au3\n_chemical_formula_sum 'K4 Au6'\n_cell_volume 284.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.31 1.0\n Au Au1 4 0.0 0.25 0.0 1.0\n Au Au2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_K2Au3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 5.61\n_cell_length_c 6.33\n_cell_angle_alpha 116.32\n_cell_angle_beta 113.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Au3\n_chemical_formula_sum 'K2 Au3'\n_cell_volume 142.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.19 0.69 0.39 1.0\n K K1 1 0.81 0.31 0.61 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n Au Au3 1 0.5 0.25 1.0 1.0\n Au Au4 1 0.5 0.75 0.0 1.0\n", + "zmatrix": "K\nK 1 3.9\nAu 1 3.4 2 65\nAu 2 3.5 1 90 3 -90\nAu 1 3.5 3 90 2 90", + "mbid": "mb-log-kvrh-00172", + "atom_sequences": "K K Au Au Au", + "atom_sequences_plusplus": "K K Au Au Au 4.97 5.61 6.33 116 113 90", + "crystal_text_llm": "5.0 5.6 6.3\n116 113 89\nK\n0.19 0.69 0.39\nK\n0.81 0.31 0.61\nAu\n0.00 0.00 0.00\nAu\n0.50 0.25 1.00\nAu\n0.50 0.75 0.00", + "slices": "K K Au Au Au 0 2 o o o 0 2 o + o 0 2 o + + 0 2 + + + 0 3 - o - 0 3 o o - 0 3 o + o 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o o + 1 2 o o o 1 2 + o o 1 2 + o + 1 2 + + + 1 3 o o - 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o + 1 4 + o + 2 4 - - o 2 4 o - o 2 3 - o - 2 3 o o - 3 4 o o + 3 4 o - + " + }, + { + "local_env": "P4/mmm\nBa (1a) [P]1[Pd@]23[Pd@@]41[P][Pd@]14[Pd@@]3([P]2)[P]1.[Ba]1P2[Pd@@]34[Pd@@]52P1[Pd@@]15[Pd@@]4([P]3)[P]1\nPd (2e) [Pd]1[P@]23[P@]41[Pd]2[Pd]1234[Pd]3[P@@]41[P@@]23[Pd]4\nP (2h) [Pd@@]123[Pd@]45P672[Pd@@]21P346[Pd@]572.[P]", + "composition": "BaP2Pd2", + "cif_symmetrized": "data_Ba(PPd)2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ba(PPd)2\n_chemical_formula_sum 'Ba1 P2 Pd2'\n_cell_volume 106.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n P P1 2 0.5 0.5 0.29 1.0\n Pd Pd2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ba(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(PPd)2\n_chemical_formula_sum 'Ba1 P2 Pd2'\n_cell_volume 106.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n P P0 1 0.5 0.5 0.71 1.0\n P P1 1 0.5 0.5 0.29 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nP 1 5.1\nP 2 2.4 1 37\nPd 2 2.5 3 61 1 45\nPd 2 2.5 3 61 4 -90", + "mbid": "mb-log-kvrh-00173", + "atom_sequences": "Ba P P Pd Pd", + "atom_sequences_plusplus": "Ba P P Pd Pd 4.31 4.31 5.73 90 90 90", + "crystal_text_llm": "4.3 4.3 5.7\n90 90 90\nBa\n0.00 0.00 0.00\nP\n0.50 0.50 0.71\nP\n0.50 0.50 0.29\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50", + "slices": "Ba P P Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P-62m\nAs (1b) [As]12[Ru]345[Ru@]67[Ru@]83[Zr@]35[Ru]591[Ru]123[Ru@@]9([Zr@]465)[Zr@]781\nAs (2c) [As]12[Ru]345[Zr]678[Ru]9%102[Zr]236[Zr]364[Ru]4%111[Zr]573[Zr]8%10%11[Zr]9264\nRu (3f) [As]12[Ru]3456[As]7[Zr]891[Zr]127[Zr]2[Ru]7%106([As]3[Ru]35%10([As]47)[Zr]9[Zr]13)[Zr]82\nZr (3g) [Ru]1[Ru]2[As]3[Ru]4[Ru]3[As]3[Zr]56([As]1[Ru][As]25)[As]4[Ru]36", + "composition": "As3Ru3Zr3", + "cif_symmetrized": "data_ZrAsRu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ZrAsRu\n_chemical_formula_sum 'Zr3 As3 Ru3'\n_cell_volume 150.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.58 0.5 1.0\n As As1 2 0.33 0.67 0.0 1.0\n As As2 1 0.0 0.0 0.5 1.0\n Ru Ru3 3 0.0 0.24 0.0 1.0\n", + "cif_p1": "data_ZrAsRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAsRu\n_chemical_formula_sum 'Zr3 As3 Ru3'\n_cell_volume 150.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.42 0.42 0.5 1.0\n Zr Zr4 1 0.58 0.0 0.5 1.0\n Zr Zr5 1 0.0 0.58 0.5 1.0\n As As0 1 0.0 0.0 0.5 1.0\n As As1 1 0.67 0.33 0.0 1.0\n As As2 1 0.33 0.67 0.0 1.0\n Ru Ru6 1 0.0 0.24 0.0 1.0\n Ru Ru7 1 0.24 0.0 0.0 1.0\n Ru Ru8 1 0.76 0.76 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 1 3.5 2 152\nAs 1 2.8 2 76 3 0\nAs 2 2.8 1 52 4 117\nAs 3 2.8 1 52 5 -25\nRu 4 2.6 6 33 3 92\nRu 4 2.6 5 33 7 79\nRu 5 2.6 6 42 1 -105", + "mbid": "mb-log-kvrh-00179", + "atom_sequences": "Zr Zr Zr As As As Ru Ru Ru", + "atom_sequences_plusplus": "Zr Zr Zr As As As Ru Ru Ru 6.64 6.64 3.94 90 90 120", + "crystal_text_llm": "6.6 6.6 3.9\n90 90 120\nZr\n0.42 0.42 0.50\nZr\n0.58 0.00 0.50\nZr\n0.00 0.58 0.50\nAs\n0.00 0.00 0.50\nAs\n0.67 0.33 0.00\nAs\n0.33 0.67 0.00\nRu\n0.00 0.24 0.00\nRu\n0.24 0.00 0.00\nRu\n0.76 0.76 0.00", + "slices": "Zr Zr Zr As As As Ru Ru Ru 0 6 o o o 0 6 o o + 0 3 o o o 0 5 o o o 0 5 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o o + 0 8 o o o 0 8 o o + 1 5 o - o 1 5 o - + 1 2 o - o 1 2 + o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 8 o - o 1 8 o - + 1 6 + o o 1 6 + o + 1 3 + o o 2 4 - o o 2 4 - o + 2 8 - o o 2 8 - o + 2 3 o + o 2 6 o o o 2 6 o o + 2 7 o + o 2 7 o + + 2 5 o o o 2 5 o o + 3 8 - - o 3 8 - - + 3 6 o o o 3 6 o o + 3 7 o o o 3 7 o o + 4 7 o o o 4 8 o o o 4 6 + o o 5 6 o o o 5 7 o + o 5 8 o o o 6 7 o o o 6 8 - - o 7 8 - - o " + }, + { + "local_env": "P6_3/mmc\nK (2a) [Te]1[Cu][Te][Cu][Te][Cu]1.[K][Cu]1[Te][Cu][Te][Cu][Te]1\nTe (2c) [Cu][Te][Cu].[Cu]\nCu (2d) [Te][Cu]([Te])[Te]", + "composition": "Cu2K2Te2", + "cif_symmetrized": "data_KCuTe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural KCuTe\n_chemical_formula_sum 'K2 Cu2 Te2'\n_cell_volume 175.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n Te Te2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_KCuTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuTe\n_chemical_formula_sum 'K2 Cu2 Te2'\n_cell_volume 175.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.33 0.67 0.75 1.0\n Cu Cu3 1 0.67 0.33 0.25 1.0\n Te Te4 1 0.33 0.67 0.25 1.0\n Te Te5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "K\nK 1 5.1\nCu 2 3.6 1 135\nCu 2 3.6 1 45 3 -60\nTe 4 2.6 2 69 1 68\nTe 3 2.6 2 69 4 -73", + "mbid": "mb-log-kvrh-00180", + "atom_sequences": "K K Cu Cu Te Te", + "atom_sequences_plusplus": "K K Cu Cu Te Te 4.47 4.47 10.16 90 90 120", + "crystal_text_llm": "4.5 4.5 10.2\n90 90 119\nK\n0.00 0.00 0.00\nK\n0.00 0.00 0.50\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nTe\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", + "slices": "K K Cu Cu Te Te 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nP (2c) FP(F)(F)(F)F\nF (4f) F[P](F)(F)F\nF (6h) F[P]", + "composition": "F10P2", + "cif_symmetrized": "data_PF5\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PF5\n_chemical_formula_sum 'P2 F10'\n_cell_volume 182.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 2 0.33 0.67 0.25 1.0\n F F1 6 0.18 0.35 0.25 1.0\n F F2 4 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PF5\n_chemical_formula_sum 'P2 F10'\n_cell_volume 182.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P10 1 0.67 0.33 0.75 1.0\n P P11 1 0.33 0.67 0.25 1.0\n F F0 1 0.82 0.65 0.75 1.0\n F F1 1 0.18 0.82 0.25 1.0\n F F2 1 0.33 0.67 0.5 1.0\n F F3 1 0.67 0.33 0.0 1.0\n F F4 1 0.67 0.33 0.5 1.0\n F F5 1 0.33 0.67 1.0 1.0\n F F6 1 0.18 0.35 0.25 1.0\n F F7 1 0.82 0.18 0.75 1.0\n F F8 1 0.35 0.18 0.75 1.0\n F F9 1 0.65 0.82 0.25 1.0\n", + "zmatrix": "P\nP 1 4.6\nF 1 1.6 2 69\nF 2 1.6 3 126 1 127\nF 2 1.6 4 90 3 23\nF 2 3.7 5 115 1 0\nF 1 1.6 3 90 6 0\nF 5 3.2 3 61 1 91\nF 2 1.6 5 90 4 -120\nF 1 1.6 7 90 3 -120\nF 1 1.6 7 90 10 -120\nF 2 1.6 5 90 4 120", + "mbid": "mb-log-kvrh-00185", + "atom_sequences": "P P F F F F F F F F F F", + "atom_sequences_plusplus": "P P F F F F F F F F F F 5.76 5.76 6.38 90 90 120", + "crystal_text_llm": "5.8 5.8 6.4\n90 90 120\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25\nF\n0.82 0.65 0.75\nF\n0.18 0.82 0.25\nF\n0.33 0.67 0.50\nF\n0.67 0.33 0.00\nF\n0.67 0.33 0.50\nF\n0.33 0.67 1.00\nF\n0.18 0.35 0.25\nF\n0.82 0.18 0.75\nF\n0.35 0.18 0.75\nF\n0.65 0.82 0.25", + "slices": "P P F F F F F F F F F F 0 10 o o o 0 9 o o o 0 6 o o o 0 5 o o + 0 2 o o o 1 3 o o o 1 8 o o o 1 7 o o - 1 11 o o o 1 4 o o o " + }, + { + "local_env": "P6_3/mmc\nK (2a) [K][As]1[Zn]([K])[As][Zn]([As][Zn]1[K])([K])[K].[K][Zn]1=[As][Zn]=[As][Zn]=[As]1.[K]\nAs (2c) [Zn][As]([Zn])[Zn]\nZn (2d) [As][Zn]([As])[As]", + "composition": "As2K2Zn2", + "cif_symmetrized": "data_KZnAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K2 Zn2 As2'\n_cell_volume 164.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.75 1.0\n As As2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_KZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K2 Zn2 As2'\n_cell_volume 164.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.0 0.0 0.5 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n As As4 1 0.33 0.67 0.25 1.0\n As As5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "K\nK 1 5.2\nZn 2 3.6 1 137\nZn 2 3.6 1 43 3 -60\nAs 4 2.5 2 70 1 67\nAs 3 2.5 2 70 4 -74", + "mbid": "mb-log-kvrh-00209", + "atom_sequences": "K K Zn Zn As As", + "atom_sequences_plusplus": "K K Zn Zn As As 4.27 4.27 10.41 90 90 120", + "crystal_text_llm": "4.3 4.3 10.4\n90 90 120\nK\n0.00 0.00 0.00\nK\n0.00 0.00 0.50\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nAs\n0.33 0.67 0.25\nAs\n0.67 0.33 0.75", + "slices": "K K Zn Zn As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nNa (2a) [Au]1[Te][Au][Te][Au][Te]1.[Au]1[Te][Au][Te][Au][Te]1.[Na]\nAu (2c) [Na][Te][Au]([Te][Na])[Te].[Na].[Na].[Na].[Na]\nTe (2d) [Au][Te][Au].[Na].[Na].[Na].[Na].[Na].[Na].[Au]", + "composition": "Au2Na2Te2", + "cif_symmetrized": "data_NaTeAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NaTeAu\n_chemical_formula_sum 'Na2 Te2 Au2'\n_cell_volume 166.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.75 1.0\n Au Au2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NaTeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeAu\n_chemical_formula_sum 'Na2 Te2 Au2'\n_cell_volume 166.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Te Te2 1 0.33 0.67 0.75 1.0\n Te Te3 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.33 0.67 0.25 1.0\n Au Au5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Na\nNa 1 4.3\nTe 2 3.5 1 129\nTe 2 3.5 1 51 3 -60\nAu 4 2.7 2 67 1 70\nAu 3 2.7 2 67 4 -67", + "mbid": "mb-log-kvrh-00214", + "atom_sequences": "Na Na Te Te Au Au", + "atom_sequences_plusplus": "Na Na Te Te Au Au 4.71 4.71 8.69 90 90 120", + "crystal_text_llm": "4.7 4.7 8.7\n90 90 119\nNa\n0.00 0.00 0.00\nNa\n0.00 0.00 0.50\nTe\n0.33 0.67 0.75\nTe\n0.67 0.33 0.25\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", + "slices": "Na Na Te Te Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P4/nmm\nAl (2a) [Na][Ge@]12[Al][Ge]3[Al@@]42[Ge@@]([Al]1)([Na])[Al][Ge]4[Al]3.[Na].[Na]\nGe (2c) [Al][Ge]([Al])([Al])[Al].[Na][Na].[Na].[Na].[Na]\nNa (2c) [Na][Ge]([Na])([Na])[Na].[Na][Ge]1[Al][Ge][Al][Ge][Al][Ge][Al]1", + "composition": "Al2Ge2Na2", + "cif_symmetrized": "data_NaAlGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaAlGe\n_chemical_formula_sum 'Na2 Al2 Ge2'\n_cell_volume 129.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.36 1.0\n Al Al1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_NaAlGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlGe\n_chemical_formula_sum 'Na2 Al2 Ge2'\n_cell_volume 129.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.64 1.0\n Na Na1 1 0.75 0.75 0.36 1.0\n Al Al2 1 0.75 0.25 0.0 1.0\n Al Al3 1 0.25 0.75 0.0 1.0\n Ge Ge4 1 0.25 0.25 0.21 1.0\n Ge Ge5 1 0.75 0.75 0.79 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nAl 2 3.4 1 96\nAl 3 2.9 2 64 1 93\nGe 3 2.6 4 56 2 71\nGe 1 3.1 2 55 5 -180", + "mbid": "mb-log-kvrh-00216", + "atom_sequences": "Na Na Al Al Ge Ge", + "atom_sequences_plusplus": "Na Na Al Al Ge Ge 4.17 4.17 7.47 90 90 90", + "crystal_text_llm": "4.2 4.2 7.5\n90 90 90\nNa\n0.25 0.25 0.64\nNa\n0.75 0.75 0.36\nAl\n0.75 0.25 0.00\nAl\n0.25 0.75 0.00\nGe\n0.25 0.25 0.21\nGe\n0.75 0.75 0.79", + "slices": "Na Na Al Al Ge Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Sc]1234[Sc@@]56[Cu@]71[Sc]1894[Cu@]43[Sc]3%10%11%12[Cu@@]25[Sc]25%133[Cu@@]36[Sc]671[Cu@]18[Sc]784%10[Cu]9%1126[Sc]5317[Cu@]%12%138\nSc (1b) [Cu]12[Sc@]34[Cu]5[Sc@]61[Cu@@]17[Sc@@]85[Cu@@]53[Sc]39%101[Cu@@]14[Sc@@]42[Cu@@]63[Sc@@]27[Cu@@]94[Sc@]51[Cu@]8%102", + "composition": "CuSc", + "cif_symmetrized": "data_ScCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScCu\n_chemical_formula_sum 'Sc1 Cu1'\n_cell_volume 34.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCu\n_chemical_formula_sum 'Sc1 Cu1'\n_cell_volume 34.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nCu 1 2.8", + "mbid": "mb-log-kvrh-00229", + "atom_sequences": "Sc Cu", + "atom_sequences_plusplus": "Sc Cu 3.26 3.26 3.26 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nSc\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", + "slices": "Sc Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Rh]2[Rh]1[Rh]1[Rh]2[Rh]234[Rh]51([Mg]2)[Mg][Rh]1265[Rh]4([Mg]3)([Mg]1)([Mg]2)[Mg]6\nRh (1b) [Rh][Mg][Rh@]12[Mg][Rh]3[Mg][Rh][Mg][Rh][Mg][Rh@@]([Mg]1)([Mg]2)[Mg]3.[Rh]", + "composition": "MgRh", + "cif_symmetrized": "data_MgRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgRh\n_chemical_formula_sum 'Mg1 Rh1'\n_cell_volume 30.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MgRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRh\n_chemical_formula_sum 'Mg1 Rh1'\n_cell_volume 30.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mg\nRh 1 2.7", + "mbid": "mb-log-kvrh-00231", + "atom_sequences": "Mg Rh", + "atom_sequences_plusplus": "Mg Rh 3.13 3.13 3.13 90 90 90", + "crystal_text_llm": "3.1 3.1 3.1\n90 90 90\nMg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", + "slices": "Mg Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Cu]O[Cu].[Li][Li].[Li]", + "composition": "CuLiO2", + "cif_symmetrized": "data_LiCuO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.86\n_cell_length_b 2.74\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li2 Cu2 O4'\n_cell_volume 78.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.08 0.5 0.25 1.0\n", + "cif_p1": "data_LiCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 3.23\n_cell_length_c 5.07\n_cell_angle_alpha 80.99\n_cell_angle_beta 74.34\n_cell_angle_gamma 64.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li1 Cu1 O2'\n_cell_volume 39.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O1 1 0.58 0.09 0.75 1.0\n O O2 1 0.42 0.91 0.25 1.0\n", + "zmatrix": "Li\nCu 1 3.2\nO 1 2.2 2 115\nO 1 2.2 3 101 2 -103", + "mbid": "mb-log-kvrh-00234", + "atom_sequences": "Li Cu O O", + "atom_sequences_plusplus": "Li Cu O O 2.74 3.23 5.07 80 74 64", + "crystal_text_llm": "2.7 3.2 5.1\n80 74 64\nLi\n0.00 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.58 0.09 0.75\nO\n0.42 0.91 0.25", + "slices": "Li Cu O O 0 2 - o o 0 2 - + o 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Si@]23[Si]4[Au@]56[Au@@]78[Si@]91[Si]1[Au@@]%10%11[Au@@]2([Au@]23[Si]([Au@@]1%112)[Si]1[Au@]79[Au@@]451)[Si]%10[Si]68\nAu (2d) [Sr]1[Si]234[Sr][Si]561[Au]1784[Au]3[Si]38([Au]5)[Sr][Si]7([Au]2)([Au]61)[Sr]3\nSi (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", + "composition": "Au2Si2Sr", + "cif_symmetrized": "data_Sr(SiAu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 10.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(SiAu)2\n_chemical_formula_sum 'Sr2 Si4 Au4'\n_cell_volume 203.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Au Au2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sr(SiAu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 6.01\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(SiAu)2\n_chemical_formula_sum 'Sr1 Si2 Au2'\n_cell_volume 101.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Au Au3 1 0.25 0.75 0.5 1.0\n Au Au4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Sr\nSi 1 3.4\nSi 1 3.9 2 69\nAu 2 2.6 3 37 1 90\nAu 3 2.6 2 37 4 -180", + "mbid": "mb-log-kvrh-00236", + "atom_sequences": "Sr Si Si Au Au", + "atom_sequences_plusplus": "Sr Si Si Au Au 4.46 4.46 6.01 111 111 90", + "crystal_text_llm": "4.5 4.5 6.0\n111 111 89\nSr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nAu\n0.25 0.75 0.50\nAu\n0.75 0.25 0.50", + "slices": "Sr Si Si Au Au 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Cmcm\nN (2c) [Ca][V]([N]([Ca])([Ca])[Ca])[Ca]\nCa (2c) [N][Ca][Ca][N].[N][Ca][N].[N]\nV (2c) [N][V](=[N])[N]\nN (4g) [Ca][N]([V])([Ca])[Ca]\nCa (4g) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6N6V2", + "cif_symmetrized": "data_Ca3VN3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.53\n_cell_length_b 10.41\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ca3VN3\n_chemical_formula_sum 'Ca12 V4 N12'\n_cell_volume 451.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.21 0.38 0.75 1.0\n Ca Ca1 4 0.0 0.11 0.75 1.0\n V V2 4 0.0 0.3 0.25 1.0\n N N3 8 0.19 0.38 0.25 1.0\n N N4 4 0.0 0.13 0.25 1.0\n", + "cif_p1": "data_Ca3VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 6.73\n_cell_length_c 6.73\n_cell_angle_alpha 101.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3VN3\n_chemical_formula_sum 'Ca6 V2 N6'\n_cell_volume 225.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.75 0.83 0.6 1.0\n Ca Ca7 1 0.25 0.17 0.4 1.0\n Ca Ca8 1 0.25 0.11 0.89 1.0\n Ca Ca9 1 0.75 0.89 0.11 1.0\n Ca Ca10 1 0.25 0.6 0.83 1.0\n Ca Ca11 1 0.75 0.4 0.17 1.0\n V V12 1 0.25 0.7 0.3 1.0\n V V13 1 0.75 0.3 0.7 1.0\n N N0 1 0.75 0.57 0.82 1.0\n N N1 1 0.25 0.43 0.18 1.0\n N N2 1 0.75 0.13 0.87 1.0\n N N3 1 0.25 0.87 0.13 1.0\n N N4 1 0.75 0.18 0.43 1.0\n N N5 1 0.25 0.82 0.57 1.0\n", + "zmatrix": "Ca\nCa 1 5.0\nCa 2 3.4 1 91\nCa 1 3.4 2 91 3 180\nCa 3 3.4 1 28 2 -101\nCa 4 3.4 2 28 1 101\nV 6 3.2 1 56 4 -71\nV 5 3.2 2 56 3 71\nN 8 1.8 1 36 5 -65\nN 7 1.8 2 36 6 65\nN 8 1.8 3 52 9 110\nN 7 1.8 4 52 10 -110\nN 8 1.8 6 36 2 65\nN 7 1.8 5 36 1 -65", + "mbid": "mb-log-kvrh-00237", + "atom_sequences": "Ca Ca Ca Ca Ca Ca V V N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca V V N N N N N N 5.09 6.73 6.73 101 90 90", + "crystal_text_llm": "5.1 6.7 6.7\n101 90 90\nCa\n0.75 0.83 0.60\nCa\n0.25 0.17 0.40\nCa\n0.25 0.11 0.89\nCa\n0.75 0.89 0.11\nCa\n0.25 0.60 0.83\nCa\n0.75 0.40 0.17\nV\n0.25 0.70 0.30\nV\n0.75 0.30 0.70\nN\n0.75 0.57 0.82\nN\n0.25 0.43 0.18\nN\n0.75 0.13 0.87\nN\n0.25 0.87 0.13\nN\n0.75 0.18 0.43\nN\n0.25 0.82 0.57", + "slices": "Ca Ca Ca Ca Ca Ca V V N N N N N N 0 13 o o o 0 13 + o o 0 8 o o o 0 12 o + o 0 10 o + o 1 12 - o o 1 12 o o o 1 11 o - o 1 13 o - o 1 9 o o o 2 10 - o o 2 10 o o o 2 13 o - o 2 11 o - + 2 9 o o + 3 11 o o o 3 11 + o o 3 8 o o - 3 10 o + - 3 12 o + o 4 8 - o o 4 8 o o o 4 9 o o + 4 13 o o o 4 11 o o + 5 9 o o o 5 9 + o o 5 10 o o - 5 12 o o o 5 8 o o - 6 9 o o o 6 11 o o o 6 13 o o o 7 12 o o o 7 10 o o o 7 8 o o o " + }, + { + "local_env": "P-31m\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nSb (2d) [O][Sb]([O])[O].[O].[O].[O]\nO (6k) [Sb]O[Sb].[Ca]", + "composition": "CaO6Sb2", + "cif_symmetrized": "data_Ca(SbO3)2\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural Ca(SbO3)2\n_chemical_formula_sum 'Ca1 Sb2 O6'\n_cell_volume 125.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.5 1.0\n O O2 6 0.0 0.37 0.28 1.0\n", + "cif_p1": "data_Ca(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(SbO3)2\n_chemical_formula_sum 'Ca1 Sb2 O6'\n_cell_volume 125.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.0 0.0 0.0 1.0\n Sb Sb7 1 0.33 0.67 0.5 1.0\n Sb Sb8 1 0.67 0.33 0.5 1.0\n O O0 1 0.37 0.37 0.72 1.0\n O O1 1 0.63 0.0 0.72 1.0\n O O2 1 0.0 0.63 0.72 1.0\n O O3 1 0.37 0.0 0.28 1.0\n O O4 1 0.0 0.37 0.28 1.0\n O O5 1 0.63 0.63 0.28 1.0\n", + "zmatrix": "Ca\nSb 1 4.0\nSb 2 3.1 1 67\nO 2 2.0 3 41 1 102\nO 3 2.0 4 93 2 -173\nO 2 2.0 4 93 3 173\nO 3 2.0 1 29 5 28\nO 2 2.0 1 29 6 -28\nO 3 2.0 2 41 4 180", + "mbid": "mb-log-kvrh-00240", + "atom_sequences": "Ca Sb Sb O O O O O O", + "atom_sequences_plusplus": "Ca Sb Sb O O O O O O 5.32 5.32 5.11 90 90 120", + "crystal_text_llm": "5.3 5.3 5.1\n90 90 120\nCa\n0.00 0.00 0.00\nSb\n0.33 0.67 0.50\nSb\n0.67 0.33 0.50\nO\n0.37 0.37 0.72\nO\n0.63 0.00 0.72\nO\n0.00 0.63 0.72\nO\n0.37 0.00 0.28\nO\n0.00 0.37 0.28\nO\n0.63 0.63 0.28", + "slices": "Ca Sb Sb O O O O O O 0 8 - - o 0 4 - o - 0 7 o o o 0 5 o - - 0 3 o o - 0 6 o o o 1 7 o o o 1 5 o o o 1 6 o + o 1 8 o o o 1 3 o o o 1 4 o + o 2 6 o o o 2 8 o o o 2 3 o o o 2 4 o o o 2 7 + o o 2 5 + o o " + }, + { + "local_env": "Cmcm\nC (2b) [V]1[V]C2([V]1)[V][V][V]2\nAs (2c) [As]12[V@]34[V@]51[V@]13[V@]36[V]782[V@@]45[V@@]28[V@@]37[V@]162\nV (2c) [C][V]([As])([As])[C]\nV (4f) [As][V]123[C][V]([As]3)[V]([C]1)[As]2", + "composition": "C2As2V6", + "cif_symmetrized": "data_V3AsC\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.12\n_cell_length_b 10.16\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural V3AsC\n_chemical_formula_sum 'V12 As4 C4'\n_cell_volume 243.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 8 0.0 0.13 0.55 1.0\n V V1 4 0.0 0.45 0.75 1.0\n As As2 4 0.0 0.24 0.25 1.0\n C C3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_V3AsC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 5.32\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3AsC\n_chemical_formula_sum 'V6 As2 C2'\n_cell_volume 121.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.13 0.25 0.55 1.0\n V V3 1 0.55 0.09 0.25 1.0\n V V4 1 0.45 0.91 0.75 1.0\n V V5 1 0.13 0.25 0.95 1.0\n V V6 1 0.87 0.75 0.05 1.0\n V V7 1 0.87 0.75 0.45 1.0\n As As8 1 0.24 0.48 0.25 1.0\n As As9 1 0.76 0.52 0.75 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "V\nV 1 2.9\nV 1 3.7 2 126\nV 1 3.1 3 65 2 138\nV 2 3.7 1 94 3 -30\nV 3 2.9 1 54 5 -23\nAs 2 2.5 5 44 6 62\nAs 3 2.5 4 44 1 -62\nC 2 2.0 1 45 8 68\nC 2 2.0 7 101 5 -62", + "mbid": "mb-log-kvrh-00250", + "atom_sequences": "V V V V V V As As C C", + "atom_sequences_plusplus": "V V V V V V As As C C 3.12 5.32 7.69 90 90 107", + "crystal_text_llm": "3.1 5.3 7.7\n90 90 107\nV\n0.13 0.25 0.55\nV\n0.55 0.09 0.25\nV\n0.45 0.91 0.75\nV\n0.13 0.25 0.95\nV\n0.87 0.75 0.05\nV\n0.87 0.75 0.45\nAs\n0.24 0.48 0.25\nAs\n0.76 0.52 0.75\nC\n0.50 0.00 0.50\nC\n0.50 0.00 0.00", + "slices": "V V V V V V As As C C 0 8 - o o 0 8 o o o 0 6 o o o 0 7 o o o 0 7 - o o 1 9 o o o 1 8 o o o 1 6 + o o 1 6 o o o 2 8 o + o 2 9 o + + 2 7 o o o 2 7 - o o 3 9 - o + 3 9 o o + 3 6 o o + 3 7 o o o 3 7 - o o 4 9 o + o 4 9 + + o 4 6 + o o 4 6 o o o 4 7 o o - 5 8 o + o 5 8 + + o 5 6 + o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P-62m\nAu (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]\nGe (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152\nIn (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81\nYb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2[In]63", + "composition": "AuGe2In3Yb3", + "cif_symmetrized": "data_Yb3In3Ge2Au\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Yb3In3Ge2Au\n_chemical_formula_sum 'Yb3 In3 Ge2 Au1'\n_cell_volume 211.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 3 0.0 0.42 0.5 1.0\n In In1 3 0.0 0.75 0.0 1.0\n Ge Ge2 2 0.33 0.67 0.0 1.0\n Au Au3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Yb3In3Ge2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb3In3Ge2Au\n_chemical_formula_sum 'Yb3 In3 Ge2 Au1'\n_cell_volume 211.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.42 0.0 0.5 1.0\n Yb Yb1 1 1.0 0.42 0.5 1.0\n Yb Yb2 1 0.58 0.58 0.5 1.0\n In In3 1 0.75 0.0 0.0 1.0\n In In4 1 1.0 0.75 0.0 1.0\n In In5 1 0.25 0.25 0.0 1.0\n Ge Ge6 1 0.33 0.67 0.0 1.0\n Ge Ge7 1 0.67 0.33 0.0 1.0\n Au Au8 1 1.0 0.0 0.5 1.0\n", + "zmatrix": "Yb\nYb 1 3.8\nYb 1 3.8 2 60\nIn 1 3.3 2 58 3 127\nIn 2 3.3 3 58 4 87\nIn 3 3.3 1 58 5 87\nGe 6 2.8 3 61 5 -87\nGe 5 2.8 4 30 6 0\nAu 4 2.9 2 57 1 -101", + "mbid": "mb-log-kvrh-00255", + "atom_sequences": "Yb Yb Yb In In In Ge Ge Au", + "atom_sequences_plusplus": "Yb Yb Yb In In In Ge Ge Au 7.39 7.39 4.46 90 90 120", + "crystal_text_llm": "7.4 7.4 4.5\n90 90 120\nYb\n0.42 0.00 0.50\nYb\n1.00 0.42 0.50\nYb\n0.58 0.58 0.50\nIn\n0.75 0.00 0.00\nIn\n1.00 0.75 0.00\nIn\n0.25 0.25 0.00\nGe\n0.33 0.67 0.00\nGe\n0.67 0.33 0.00\nAu\n1.00 0.00 0.50", + "slices": "Yb Yb Yb In In In Ge Ge Au 0 4 - - o 0 4 - - + 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o o + 0 2 o o o 0 2 o - o 0 8 - o o 0 6 o - o 0 6 o - + 0 3 o o o 0 3 o o + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + o o 1 6 + o + 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 8 o + o 3 6 o - o 3 7 o o o 3 4 o - o 3 8 o o - 3 8 o o o 3 5 + o o 4 7 o o o 4 8 o + - 4 8 o + o 4 5 + + o 4 6 + o o 5 8 - o - 5 8 - o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P-3m1\nNb (1a) F[Nb](F)(F)(F)(F)F\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Nb](F)F", + "composition": "Cs2F6Nb", + "cif_symmetrized": "data_Cs2NbF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Cs2NbF6\n_chemical_formula_sum 'Cs2 Nb1 F6'\n_cell_volume 185.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.7 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n F F2 6 0.15 0.31 0.21 1.0\n", + "cif_p1": "data_Cs2NbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2NbF6\n_chemical_formula_sum 'Cs2 Nb1 F6'\n_cell_volume 185.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs7 1 0.67 0.33 0.3 1.0\n Cs Cs8 1 0.33 0.67 0.7 1.0\n Nb Nb6 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.79 1.0\n F F1 1 0.85 0.69 0.79 1.0\n F F2 1 0.31 0.15 0.79 1.0\n F F3 1 0.15 0.85 0.21 1.0\n F F4 1 0.15 0.31 0.21 1.0\n F F5 1 0.69 0.85 0.21 1.0\n", + "zmatrix": "Cs\nCs 1 4.3\nNb 1 4.1 2 76\nF 1 3.2 2 102 3 -124\nF 1 3.2 2 50 4 -46\nF 1 3.2 2 50 5 92\nF 2 3.2 3 73 1 122\nF 3 2.0 2 12 1 -87\nF 2 3.2 1 50 5 88", + "mbid": "mb-log-kvrh-00257", + "atom_sequences": "Cs Cs Nb F F F F F F", + "atom_sequences_plusplus": "Cs Cs Nb F F F F F F 6.53 6.53 5.03 90 90 120", + "crystal_text_llm": "6.5 6.5 5.0\n90 90 120\nCs\n0.67 0.33 0.30\nCs\n0.33 0.67 0.70\nNb\n0.00 0.00 0.00\nF\n0.85 0.15 0.79\nF\n0.85 0.69 0.79\nF\n0.31 0.15 0.79\nF\n0.15 0.85 0.21\nF\n0.15 0.31 0.21\nF\n0.69 0.85 0.21", + "slices": "Cs Cs Nb F F F F F F 0 7 o o o 0 7 + o o 0 5 o o - 0 5 o o o 0 6 o - o 0 6 + o o 0 8 o o o 0 8 o - o 0 4 o o - 0 4 o o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o + o 1 6 o o o 1 6 o o + 1 5 o + o 1 5 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "Pa-3\nPt (4a) [P][Pt]([P])([P])([P])([P])[P]\nP (8c) [P][P]([Pt])([Pt])[Pt]", + "composition": "P8Pt4", + "cif_symmetrized": "data_P2Pt\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural P2Pt\n_chemical_formula_sum 'P8 Pt4'\n_cell_volume 190.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 8 0.11 0.61 0.89 1.0\n Pt Pt1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_P2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Pt\n_chemical_formula_sum 'P8 Pt4'\n_cell_volume 190.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.39 0.39 0.39 1.0\n P P1 1 0.11 0.61 0.89 1.0\n P P2 1 0.89 0.11 0.61 1.0\n P P3 1 0.61 0.89 0.11 1.0\n P P4 1 0.61 0.61 0.61 1.0\n P P5 1 0.89 0.39 0.11 1.0\n P P6 1 0.11 0.89 0.39 1.0\n P P7 1 0.39 0.11 0.89 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n Pt Pt10 1 0.5 0.5 0.0 1.0\n Pt Pt11 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "P\nP 1 3.5\nP 1 3.5 2 104\nP 1 3.5 2 104 3 -109\nP 1 2.2 2 66 3 -54\nP 1 3.3 3 58 4 36\nP 2 3.3 1 58 4 36\nP 1 3.3 3 58 2 -36\nPt 1 3.9 6 103 7 111\nPt 1 2.4 3 43 8 -60\nPt 1 2.4 4 43 6 -60\nPt 1 2.4 2 43 7 -60", + "mbid": "mb-log-kvrh-00258", + "atom_sequences": "P P P P P P P P Pt Pt Pt Pt", + "atom_sequences_plusplus": "P P P P P P P P Pt Pt Pt Pt 5.75 5.75 5.75 90 90 90", + "crystal_text_llm": "5.8 5.8 5.8\n90 90 90\nP\n0.39 0.39 0.39\nP\n0.11 0.61 0.89\nP\n0.89 0.11 0.61\nP\n0.61 0.89 0.11\nP\n0.61 0.61 0.61\nP\n0.89 0.39 0.11\nP\n0.11 0.89 0.39\nP\n0.39 0.11 0.89\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.50", + "slices": "P P P P P P P P Pt Pt Pt Pt 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + " + }, + { + "local_env": "I4/mmm\nHg (1a) F[Hg]F.[F].[F].[F].[F]\nF (2c) [Cs][Hg][Cs].F[Cs].[Cs][Hg]\nCs (2e) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Hg].[Cs]", + "composition": "Cs2F4Hg", + "cif_symmetrized": "data_Cs2HgF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 14.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2HgF4\n_chemical_formula_sum 'Cs4 Hg2 F8'\n_cell_volume 331.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Hg Hg1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.16 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2HgF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 8.06\n_cell_angle_alpha 107.14\n_cell_angle_beta 107.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HgF4\n_chemical_formula_sum 'Cs2 Hg1 F4'\n_cell_volume 165.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.36 0.36 0.71 1.0\n Cs Cs5 1 0.64 0.64 0.29 1.0\n Hg Hg6 1 0.0 0.0 0.0 1.0\n F F0 1 0.16 0.16 0.31 1.0\n F F1 1 0.84 0.84 0.69 1.0\n F F2 1 0.5 0.0 0.0 1.0\n F F3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 4.6\nHg 2 4.0 1 75\nF 3 2.3 1 0 2 0\nF 2 3.0 1 47 4 180\nF 3 2.4 2 53 4 -118\nF 3 2.4 2 53 4 118", + "mbid": "mb-log-kvrh-00268", + "atom_sequences": "Cs Cs Hg F F F F", + "atom_sequences_plusplus": "Cs Cs Hg F F F F 4.75 4.75 8.06 107 107 90", + "crystal_text_llm": "4.8 4.8 8.1\n107 107 89\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nHg\n0.00 0.00 0.00\nF\n0.16 0.16 0.31\nF\n0.84 0.84 0.69\nF\n0.50 0.00 0.00\nF\n0.00 0.50 0.00", + "slices": "Cs Cs Hg F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o " + }, + { + "local_env": "Pmc2_1\nPt (2a) [Pt]1[Si]2[Pt][Si]3[Pt]4562[Si]1[Mo@@]34[Mo]([Si]5)[Si]6\nSi (2a) [Si]1[Pt]2[Pt]3[Si]4562[Mo]21[Si][Pt]5[Pt]6[Pt]342\nMo (2a) [Si][Pt]1[Si][Mo]23([Si]1)([Si][Pt][Si]2)[Si][Pt][Si]3\nPt (2b) [Pt]1[Si]2[Pt]3[Si][Pt]4562[Si@@]1([Pt][Si]34)[Pt]([Si]5)[Si]6\nSi (2b) [Si]1[Mo]234[Mo]561[Si]1784[Pt]2[Mo]231[Mo]68([Pt]57)[Si]2\nSi (2b) [Si]1[Pt]23[Si][Mo]456[Mo]71([Si]1834[Pt]2([Pt]71)[Pt]68)[Si]5", + "composition": "Mo2Pt4Si6", + "cif_symmetrized": "data_Si3MoPt2\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 3.51\n_cell_length_b 9.25\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural Si3MoPt2\n_chemical_formula_sum 'Si6 Mo2 Pt4'\n_cell_volume 179.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.0 0.13 0.34 1.0\n Si Si1 2 0.5 0.22 0.68 1.0\n Si Si2 2 0.5 0.44 0.17 1.0\n Mo Mo3 2 0.0 0.39 0.5 1.0\n Pt Pt4 2 0.0 0.29 1.0 1.0\n Pt Pt5 2 0.5 0.03 0.0 1.0\n", + "cif_p1": "data_Si3MoPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 9.25\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3MoPt2\n_chemical_formula_sum 'Si6 Mo2 Pt4'\n_cell_volume 179.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.44 0.17 1.0\n Si Si1 1 0.5 0.78 0.18 1.0\n Si Si2 1 0.0 0.13 0.34 1.0\n Si Si3 1 0.5 0.56 0.67 1.0\n Si Si4 1 0.5 0.22 0.68 1.0\n Si Si5 1 0.0 0.87 0.84 1.0\n Mo Mo6 1 0.0 0.61 1.0 1.0\n Mo Mo7 1 0.0 0.39 0.5 1.0\n Pt Pt8 1 0.0 0.29 1.0 1.0\n Pt Pt9 1 0.5 0.03 0.0 1.0\n Pt Pt10 1 0.0 0.71 0.5 1.0\n Pt Pt11 1 0.5 0.97 0.5 1.0\n", + "zmatrix": "Si\nSi 1 3.2\nSi 1 3.5 2 144\nSi 1 3.0 2 65 3 -60\nSi 3 2.7 4 39 1 120\nSi 4 3.5 2 75 1 -149\nMo 4 2.6 6 49 5 -22\nMo 4 2.5 1 54 5 -59\nPt 5 2.5 8 70 7 43\nPt 3 2.7 1 76 5 -108\nPt 6 2.4 4 44 2 46\nPt 2 2.5 6 40 11 171", + "mbid": "mb-log-kvrh-00296", + "atom_sequences": "Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt", + "atom_sequences_plusplus": "Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 3.51 9.25 5.54 90 90 90", + "crystal_text_llm": "3.5 9.3 5.5\n90 90 90\nSi\n0.50 0.44 0.17\nSi\n0.50 0.78 0.18\nSi\n0.00 0.13 0.34\nSi\n0.50 0.56 0.67\nSi\n0.50 0.22 0.68\nSi\n0.00 0.87 0.84\nMo\n0.00 0.61 1.00\nMo\n0.00 0.39 0.50\nPt\n0.00 0.29 1.00\nPt\n0.50 0.03 0.00\nPt\n0.00 0.71 0.50\nPt\n0.50 0.97 0.50", + "slices": "Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 0 8 o o - 0 8 + o - 0 7 o o o 0 7 + o o 0 6 o o - 0 6 + o - 1 6 o o - 1 6 + o - 1 10 o o o 1 10 + o o 1 5 o o - 1 5 + o - 1 9 o + o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - - o 2 11 o - o 2 4 - o o 2 4 o o o 2 8 o o - 2 7 o o o 3 7 o o o 3 7 + o o 3 10 o o o 3 10 + o o 3 6 o o o 3 6 + o o 4 7 o o o 4 7 + o o 4 8 o o o 4 8 + o o 4 11 o - o 4 9 o o + 5 11 - o o 5 11 o o o 5 9 - + + 5 9 o + + 5 10 o o o 5 6 o o o 6 8 o o o 6 10 o o o 6 10 o o + 7 8 o o - 7 8 o o o 7 10 o o o 8 9 - o + 8 9 o o + 9 11 o - - 9 11 o - o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "Cmcm\nAg (2b) [Ag]1[P][Ag]21[Ag][P]2\nP (2c) [K][P]1([K])[Ag][Ag]1.[K][K]\nK (4g) [K][P]1([K])[Ag][Ag]1.[K]P([Ag]=[Ag]P([K])[K])[K].[K][P][K]", + "composition": "Ag2K4P2", + "cif_symmetrized": "data_K2AgP\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 9.94\n_cell_length_b 7.75\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2AgP\n_chemical_formula_sum 'K8 Ag4 P4'\n_cell_volume 466.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.14 0.75 1.0\n Ag Ag1 4 0.0 0.5 0.0 1.0\n P P2 4 0.0 0.25 0.25 1.0\n", + "cif_p1": "data_K2AgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 6.3\n_cell_length_c 6.3\n_cell_angle_alpha 104.13\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AgP\n_chemical_formula_sum 'K4 Ag2 P2'\n_cell_volume 233.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.31 0.97 1.0\n K K3 1 0.75 0.97 0.31 1.0\n K K4 1 0.25 0.69 0.03 1.0\n K K5 1 0.25 0.03 0.69 1.0\n Ag Ag6 1 0.5 0.5 0.5 1.0\n Ag Ag7 1 0.0 0.5 0.5 1.0\n P P0 1 0.75 0.75 0.75 1.0\n P P1 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "K\nK 1 6.5\nK 2 3.7 1 90\nK 1 3.7 3 60 2 180\nAg 1 3.8 2 30 3 0\nAg 5 3.0 3 66 4 -40\nP 5 2.5 1 62 2 -19\nP 5 2.5 6 52 3 -72", + "mbid": "mb-log-kvrh-00306", + "atom_sequences": "K K K K Ag Ag P P", + "atom_sequences_plusplus": "K K K K Ag Ag P P 6.05 6.3 6.3 104 90 90", + "crystal_text_llm": "6.1 6.3 6.3\n104 90 90\nK\n0.75 0.31 0.97\nK\n0.75 0.97 0.31\nK\n0.25 0.69 0.03\nK\n0.25 0.03 0.69\nAg\n0.50 0.50 0.50\nAg\n0.00 0.50 0.50\nP\n0.75 0.75 0.75\nP\n0.25 0.25 0.25", + "slices": "K K K K Ag Ag P P 0 3 o o o 0 3 + o o 0 7 o o + 0 7 + o + 0 2 o o + 0 2 + o + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o o o 0 1 o - o 0 1 o - + 0 1 o o + 0 5 + o o 0 5 + o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 7 o + o 1 7 + + o 1 3 o + o 1 3 + + o 1 6 o o - 1 6 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 5 o o o 2 6 - o - 2 6 o o - 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o + - 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 6 - - o 3 6 o - o 3 4 o - o 3 4 o o o 3 7 o o o 3 7 o o + 4 7 o o o 4 6 o o o 5 6 - o o 5 7 o o o " + }, + { + "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Si].[Si]\nTe (1a) [Cu][Te][Cu].[Si].[Si]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nSi (1a) [Te][Si]([Te])([Te])[Te]\nSi (1a) [Te][Si]([Te])([Te])[Te]", + "composition": "Cu4Si2Te6", + "cif_symmetrized": "data_Cu2SiTe3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.3\n_cell_length_b 12.67\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2SiTe3\n_chemical_formula_sum 'Cu8 Si4 Te12'\n_cell_volume 638.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.41 0.42 0.5 1.0\n Cu Cu1 4 0.42 0.25 1.0 1.0\n Si Si2 4 0.43 0.91 0.01 1.0\n Te Te3 4 0.29 0.08 0.13 1.0\n Te Te4 4 0.3 0.25 0.63 1.0\n Te Te5 4 0.3 0.42 0.12 1.0\n", + "cif_p1": "data_Cu2SiTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.46\n_cell_length_b 12.65\n_cell_length_c 7.3\n_cell_angle_alpha 30.06\n_cell_angle_beta 54.64\n_cell_angle_gamma 59.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiTe3\n_chemical_formula_sum 'Cu4 Si2 Te6'\n_cell_volume 319.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 1.0 0.0 1.0\n Cu Cu1 1 1.0 0.67 0.01 1.0\n Cu Cu2 1 0.5 0.33 0.99 1.0\n Cu Cu3 1 0.5 0.67 0.0 1.0\n Si Si4 1 0.01 0.34 1.0 1.0\n Si Si5 1 0.51 1.0 1.0 1.0\n Te Te6 1 0.13 1.0 0.25 1.0\n Te Te7 1 0.12 0.33 0.26 1.0\n Te Te8 1 0.62 1.0 0.26 1.0\n Te Te9 1 0.13 0.66 0.26 1.0\n Te Te10 1 0.63 0.34 0.24 1.0\n Te Te11 1 0.63 0.67 0.24 1.0\n", + "zmatrix": "Cu\nCu 1 4.1\nCu 2 4.2 1 91\nCu 3 4.1 2 61 1 124\nSi 3 4.1 4 61 2 180\nSi 1 5.9 3 91 2 -178\nTe 5 4.9 4 65 3 75\nTe 5 4.9 4 66 3 -144\nTe 1 2.6 7 23 6 -1\nTe 5 2.5 4 36 8 -68\nTe 4 2.6 10 108 8 -28\nTe 4 2.6 2 35 3 37", + "mbid": "mb-log-kvrh-00313", + "atom_sequences": "Cu Cu Cu Cu Si Si Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cu Cu Cu Cu Si Si Te Te Te Te Te Te 8.46 12.65 7.3 30 54 59", + "crystal_text_llm": "8.5 12.6 7.3\n30 54 59\nCu\n1.00 1.00 0.00\nCu\n1.00 0.67 0.01\nCu\n0.50 0.33 0.99\nCu\n0.50 0.67 0.00\nSi\n0.01 0.34 1.00\nSi\n0.51 1.00 1.00\nTe\n0.13 1.00 0.25\nTe\n0.12 0.33 0.26\nTe\n0.62 1.00 0.26\nTe\n0.13 0.66 0.26\nTe\n0.63 0.34 0.24\nTe\n0.63 0.67 0.24", + "slices": "Cu Cu Cu Cu Si Si Te Te Te Te Te Te 0 8 o o o 0 9 + o o 0 7 + + - 0 6 + o o 1 11 o o o 1 7 + o o 1 9 + o o 1 6 + o - 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 8 o o - 3 11 o o o 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o + 5 11 o o + 5 10 o + o 5 8 o o + " + }, + { + "local_env": "P6/mmm\nTb (1a) [Tb]B1[B]B2[Tb][B@]34B5[Tb]B1[B]B2[Tb]3B5B([B]([B]4)([Tb])[Tb])[Tb]\nB (2d) [B]B([B])[B]", + "composition": "B2Tb", + "cif_symmetrized": "data_TbB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbB2\n_chemical_formula_sum 'Tb1 B2'\n_cell_volume 36.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TbB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbB2\n_chemical_formula_sum 'Tb1 B2'\n_cell_volume 36.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Tb\nB 1 2.7\nB 2 1.9 1 70", + "mbid": "mb-log-kvrh-00319", + "atom_sequences": "Tb B B", + "atom_sequences_plusplus": "Tb B B 3.31 3.31 3.9 90 90 120", + "crystal_text_llm": "3.3 3.3 3.9\n90 90 119\nTb\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Tb B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "C2/m\nO (1c) [Si]O[Si]\nEr (2g) [O][Er]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Er].[Er]\nO (4j) [Si]O[Er].[Er]", + "composition": "Er2O7Si2", + "cif_symmetrized": "data_Er2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.86\n_cell_length_b 9.0\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Er2Si2O7\n_chemical_formula_sum 'Er4 Si4 O14'\n_cell_volume 288.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.41 1.0\n O O2 8 0.24 0.15 0.22 1.0\n O O3 4 0.12 0.5 0.29 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Er2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 105.37\n_cell_angle_beta 97.29\n_cell_angle_gamma 97.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Si2O7\n_chemical_formula_sum 'Er2 Si2 O7'\n_cell_volume 144.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.0 0.31 0.69 1.0\n Er Er10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.78 0.92 0.61 1.0\n O O1 1 0.22 0.39 0.08 1.0\n O O2 1 0.22 0.08 0.39 1.0\n O O3 1 0.78 0.61 0.92 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.29 0.62 0.62 1.0\n O O6 1 0.71 0.38 0.38 1.0\n", + "zmatrix": "Er\nEr 1 3.5\nSi 1 3.5 2 60\nSi 1 3.5 2 61 3 77\nO 4 1.6 2 87 3 88\nO 3 1.6 2 34 1 147\nO 3 1.6 1 34 6 -130\nO 4 1.6 5 110 1 110\nO 3 1.6 7 108 6 -118\nO 4 1.6 1 30 2 -8\nO 3 1.6 9 105 7 120", + "mbid": "mb-log-kvrh-00329", + "atom_sequences": "Er Er Si Si O O O O O O O", + "atom_sequences_plusplus": "Er Er Si Si O O O O O O O 4.77 5.66 5.66 105 97 97", + "crystal_text_llm": "4.8 5.7 5.7\n105 97 97\nEr\n0.00 0.31 0.69\nEr\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.78 0.92 0.61\nO\n0.22 0.39 0.08\nO\n0.22 0.08 0.39\nO\n0.78 0.61 0.92\nO\n0.50 0.00 0.00\nO\n0.29 0.62 0.62\nO\n0.71 0.38 0.38", + "slices": "Er Er Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pbca\nZn (8c) [Sb][Zn]12([Sb])[Sb][Zn]2[Sb]1\nSb (8c) [Zn][Zn][Sb]([Zn])[Zn].[Sb]", + "composition": "Sb8Zn8", + "cif_symmetrized": "data_ZnSb\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 6.28\n_cell_length_b 7.82\n_cell_length_c 8.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural ZnSb\n_chemical_formula_sum 'Zn8 Sb8'\n_cell_volume 404.68\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.04 0.61 0.87 1.0\n Sb Sb1 8 0.14 0.08 0.11 1.0\n", + "cif_p1": "data_ZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 7.82\n_cell_length_c 8.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSb\n_chemical_formula_sum 'Zn8 Sb8'\n_cell_volume 404.68\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.46 0.11 0.87 1.0\n Zn Zn1 1 0.96 0.39 0.13 1.0\n Zn Zn2 1 0.54 0.61 0.63 1.0\n Zn Zn3 1 0.04 0.89 0.37 1.0\n Zn Zn4 1 0.54 0.89 0.13 1.0\n Zn Zn5 1 0.04 0.61 0.87 1.0\n Zn Zn6 1 0.46 0.39 0.37 1.0\n Zn Zn7 1 0.96 0.11 0.63 1.0\n Sb Sb8 1 0.14 0.08 0.11 1.0\n Sb Sb9 1 0.64 0.42 0.89 1.0\n Sb Sb10 1 0.86 0.58 0.39 1.0\n Sb Sb11 1 0.36 0.92 0.61 1.0\n Sb Sb12 1 0.86 0.92 0.89 1.0\n Sb Sb13 1 0.36 0.58 0.11 1.0\n Sb Sb14 1 0.14 0.42 0.61 1.0\n Sb Sb15 1 0.64 0.08 0.39 1.0\n", + "zmatrix": "Zn\nZn 1 7.3\nZn 1 4.4 2 45\nZn 3 4.4 2 99 1 -128\nZn 4 3.7 3 70 2 -29\nZn 3 3.7 4 70 1 -44\nZn 3 2.7 2 44 5 91\nZn 1 3.7 7 62 2 0\nSb 7 3.8 2 98 3 -179\nSb 1 2.7 3 35 8 85\nSb 2 2.7 3 20 7 167\nSb 3 2.7 4 38 6 -84\nSb 3 3.8 12 71 10 -53\nSb 5 2.7 7 35 4 -85\nSb 6 2.7 7 20 3 -167\nSb 7 2.7 8 38 2 84", + "mbid": "mb-log-kvrh-00342", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 6.28 7.82 8.23 90 90 90", + "crystal_text_llm": "6.3 7.8 8.2\n90 90 90\nZn\n0.46 0.11 0.87\nZn\n0.96 0.39 0.13\nZn\n0.54 0.61 0.63\nZn\n0.04 0.89 0.37\nZn\n0.54 0.89 0.13\nZn\n0.04 0.61 0.87\nZn\n0.46 0.39 0.37\nZn\n0.96 0.11 0.63\nSb\n0.14 0.08 0.11\nSb\n0.64 0.42 0.89\nSb\n0.86 0.58 0.39\nSb\n0.36 0.92 0.61\nSb\n0.86 0.92 0.89\nSb\n0.36 0.58 0.11\nSb\n0.14 0.42 0.61\nSb\n0.64 0.08 0.39", + "slices": "Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 0 11 o - o 0 8 o o + 0 4 o - + 0 12 o - o 0 9 o o o 1 9 o o - 1 10 o o o 1 8 + o o 1 13 + o o 1 5 + o - 2 14 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 15 - + o 3 7 - + o 3 8 o + o 3 11 o o o 4 13 o o o 4 8 o + o 4 12 o o - 4 15 o + o 5 9 - o o 5 12 - o o 5 14 o o o 5 13 o o + 6 13 o o o 6 14 o o o 6 15 o o o 6 10 o o o 7 15 o o o 7 12 o - o 7 11 + - o 7 14 + o o 8 12 - - - 9 13 o o + 10 14 + o o 11 15 o + o " + }, + { + "local_env": "P4/nbm\nPt (2a) [Pb][Pt]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb]\nPb (8m) [Pb][Pb]1[Pt@@]2([Pb])[Pb][Pb][Pt@@]1([Pb]2)[Pb].[Pb][Pb].[Pb]", + "composition": "Pb8Pt2", + "cif_symmetrized": "data_PtPb4\n_symmetry_space_group_name_H-M P4/nbm\n_cell_length_a 6.8\n_cell_length_b 6.8\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 125\n_chemical_formula_structural PtPb4\n_chemical_formula_sum 'Pt2 Pb8'\n_cell_volume 284.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y+1/2, -x+1/2, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y+1/2, x+1/2, -z'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.0 0.0 0.0 1.0\n Pb Pb1 8 0.17 0.33 0.75 1.0\n", + "cif_p1": "data_PtPb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.8\n_cell_length_c 6.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPb4\n_chemical_formula_sum 'Pt2 Pb8'\n_cell_volume 284.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.75 0.75 1.0\n Pt Pt1 1 0.0 0.25 0.25 1.0\n Pb Pb2 1 0.25 0.92 0.08 1.0\n Pb Pb3 1 0.25 0.08 0.58 1.0\n Pb Pb4 1 0.75 0.42 0.58 1.0\n Pb Pb5 1 0.75 0.08 0.92 1.0\n Pb Pb6 1 0.75 0.92 0.42 1.0\n Pb Pb7 1 0.75 0.58 0.08 1.0\n Pb Pb8 1 0.25 0.58 0.42 1.0\n Pb Pb9 1 0.25 0.42 0.92 1.0\n", + "zmatrix": "Pt\nPt 1 4.8\nPb 1 5.0 2 61\nPb 2 2.9 1 76 3 127\nPb 4 3.9 2 100 1 -66\nPb 5 3.4 4 64 1 114\nPb 5 3.6 3 42 1 -100\nPb 7 3.4 5 62 3 -53\nPb 2 2.9 1 35 3 44\nPb 1 2.9 4 41 9 -125", + "mbid": "mb-log-kvrh-00353", + "atom_sequences": "Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb", + "atom_sequences_plusplus": "Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 6.14 6.8 6.8 90 90 90", + "crystal_text_llm": "6.1 6.8 6.8\n90 90 90\nPt\n0.00 0.75 0.75\nPt\n0.00 0.25 0.25\nPb\n0.25 0.92 0.08\nPb\n0.25 0.08 0.58\nPb\n0.75 0.42 0.58\nPb\n0.75 0.08 0.92\nPb\n0.75 0.92 0.42\nPb\n0.75 0.58 0.08\nPb\n0.25 0.58 0.42\nPb\n0.25 0.42 0.92", + "slices": "Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 0 4 - o o 0 7 - o + 0 6 - o o 0 5 - + o 0 8 o o o 0 9 o o o 0 3 o + o 0 2 o o + 1 5 - o - 1 6 - - o 1 7 - o o 1 4 - o o 1 2 o - o 1 3 o o o 1 9 o o - 1 8 o o o 2 5 - + - 2 5 o + - 2 9 o o - 2 9 o + - 2 8 o o o 2 7 o o o 2 3 o + - 2 3 o + o 2 6 o o o 3 6 - - o 3 6 o - o 3 8 o - o 3 8 o o o 3 9 o o o 3 5 o o o 3 4 o o o 4 8 o o o 4 8 + o o 4 9 o o o 4 6 o - o 4 6 o o o 4 5 o o o 4 7 o o o 4 7 o o + 5 9 o o o 5 6 o - o 5 6 o - + 5 7 o - + 5 7 o o + 6 8 o o o 6 7 o o o 7 9 o o - 7 9 + o - 7 8 o o o 8 9 o o - 8 9 o o o " + }, + { + "local_env": "P4_12_12\nMg (4a) [As][Mg][As].[As].[As].[As].[As]\nAs (8b) [As][As]([As])[As].[Mg]\nAs (8b) [Mg][As]([As])[As].[Mg]", + "composition": "As16Mg4", + "cif_symmetrized": "data_MgAs4\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 16.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural MgAs4\n_chemical_formula_sum 'Mg4 As16'\n_cell_volume 482.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.2 0.2 0.0 1.0\n As As1 8 0.02 0.9 0.13 1.0\n As As2 8 0.07 0.68 0.8 1.0\n", + "cif_p1": "data_MgAs4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 16.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAs4\n_chemical_formula_sum 'Mg4 As16'\n_cell_volume 482.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8 0.8 0.5 1.0\n Mg Mg1 1 0.7 0.3 0.75 1.0\n Mg Mg2 1 0.3 0.7 0.25 1.0\n Mg Mg3 1 0.2 0.2 0.0 1.0\n As As4 1 0.4 0.48 0.88 1.0\n As As5 1 0.9 0.02 0.87 1.0\n As As6 1 0.98 0.1 0.63 1.0\n As As7 1 0.02 0.9 0.13 1.0\n As As8 1 0.68 0.07 0.2 1.0\n As As9 1 0.43 0.18 0.45 1.0\n As As10 1 0.57 0.82 0.95 1.0\n As As11 1 0.18 0.43 0.55 1.0\n As As12 1 0.82 0.57 0.05 1.0\n As As13 1 0.32 0.93 0.7 1.0\n As As14 1 0.07 0.68 0.8 1.0\n As As15 1 0.93 0.32 0.3 1.0\n As As16 1 0.6 0.52 0.38 1.0\n As As17 1 0.48 0.4 0.12 1.0\n As As18 1 0.52 0.6 0.62 1.0\n As As19 1 0.1 0.98 0.37 1.0\n", + "zmatrix": "Mg\nMg 1 4.9\nMg 1 4.9 2 123\nMg 3 4.9 1 144 2 -80\nAs 2 2.8 1 119 3 -94\nAs 2 2.8 5 84 1 158\nAs 2 2.8 6 95 1 44\nAs 3 2.8 4 64 1 162\nAs 3 4.1 4 56 8 -170\nAs 1 4.1 7 57 9 39\nAs 5 2.5 2 115 6 87\nAs 10 2.5 1 72 2 65\nAs 9 3.8 4 60 3 -74\nAs 5 3.8 12 44 2 108\nAs 5 2.5 14 41 11 114\nAs 9 2.5 10 62 3 83\nAs 10 2.5 16 40 3 -39\nAs 13 2.5 9 40 3 -39\nAs 12 2.5 14 40 2 -39\nAs 3 2.8 17 84 8 -73", + "mbid": "mb-log-kvrh-00370", + "atom_sequences": "Mg Mg Mg Mg As As As As As As As As As As As As As As As As", + "atom_sequences_plusplus": "Mg Mg Mg Mg As As As As As As As As As As As As As As As As 5.47 5.47 16.1 90 90 90", + "crystal_text_llm": "5.5 5.5 16.1\n90 90 90\nMg\n0.80 0.80 0.50\nMg\n0.70 0.30 0.75\nMg\n0.30 0.70 0.25\nMg\n0.20 0.20 0.00\nAs\n0.40 0.48 0.88\nAs\n0.90 0.02 0.87\nAs\n0.98 0.10 0.63\nAs\n0.02 0.90 0.13\nAs\n0.68 0.07 0.20\nAs\n0.43 0.18 0.45\nAs\n0.57 0.82 0.95\nAs\n0.18 0.43 0.55\nAs\n0.82 0.57 0.05\nAs\n0.32 0.93 0.70\nAs\n0.07 0.68 0.80\nAs\n0.93 0.32 0.30\nAs\n0.60 0.52 0.38\nAs\n0.48 0.40 0.12\nAs\n0.52 0.60 0.62\nAs\n0.10 0.98 0.37", + "slices": "Mg Mg Mg Mg As As As As As As As As As As As As As As As As 0 16 o o o 0 18 o o o 0 9 o + o 0 11 + o o 0 19 + o o 0 6 o + o 1 13 o - o 1 18 o o o 1 4 o o o 1 6 o o o 1 5 o o o 1 14 + o o 2 15 - o o 2 7 o o o 2 19 o o o 2 17 o o o 2 16 o o o 2 8 o + o 3 5 - o - 3 7 o - o 3 12 - o o 3 10 o - - 3 4 o o - 3 17 o o o 4 14 o o o 4 10 o o o 5 10 o - o 5 14 + - o 6 13 + - o 6 11 + o o 7 12 - o o 7 8 - + o 8 17 o o o 8 15 o o o 9 19 o - o 9 11 o o o 9 16 o o o 10 12 o o + 11 18 o o o 12 17 o o o 13 14 o o o 13 18 o o o 15 16 o o o 15 19 + - o " + }, + { + "local_env": "C2/c\nSr (2e) [P][Sr][P].[P].[P].[P].[P]\nP (4f) [Al]P([Sr])([Sr])([Sr])[Sr].[Al]\nAl (4f) [P][Al]([P])([P])[P]\nSr (4f) [P][Al][P][Sr][P].[P].[P].[P]\nP (4f) [Sr][Al]P1([Al])([Sr])[Sr][Sr]1", + "composition": "Al4P8Sr6", + "cif_symmetrized": "data_Sr3(AlP2)2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 13.23\n_cell_length_b 10.22\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Sr3(AlP2)2\n_chemical_formula_sum 'Sr12 Al8 P16'\n_cell_volume 906.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 8 0.12 0.13 0.54 1.0\n Sr Sr1 4 0.0 0.4 0.25 1.0\n Al Al2 8 0.21 0.38 0.92 1.0\n P P3 8 0.12 0.18 0.02 1.0\n P P4 8 0.16 0.42 0.58 1.0\n", + "cif_p1": "data_Sr3(AlP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71\n_cell_length_b 8.36\n_cell_length_c 8.36\n_cell_angle_alpha 75.36\n_cell_angle_beta 89.1\n_cell_angle_gamma 89.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(AlP2)2\n_chemical_formula_sum 'Sr6 Al4 P8'\n_cell_volume 453.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.54 0.01 0.75 1.0\n Sr Sr13 1 0.96 0.25 0.99 1.0\n Sr Sr14 1 0.46 0.99 0.25 1.0\n Sr Sr15 1 0.04 0.75 0.01 1.0\n Sr Sr16 1 0.25 0.4 0.6 1.0\n Sr Sr17 1 0.75 0.6 0.4 1.0\n Al Al0 1 0.42 0.42 0.17 1.0\n Al Al1 1 0.08 0.83 0.58 1.0\n Al Al2 1 0.58 0.58 0.83 1.0\n Al Al3 1 0.92 0.17 0.42 1.0\n P P4 1 0.48 0.3 0.94 1.0\n P P5 1 0.02 0.06 0.7 1.0\n P P6 1 0.92 0.58 0.74 1.0\n P P7 1 0.58 0.26 0.42 1.0\n P P8 1 0.08 0.42 0.26 1.0\n P P9 1 0.42 0.74 0.58 1.0\n P P10 1 0.98 0.94 0.3 1.0\n P P11 1 0.52 0.7 0.06 1.0\n", + "zmatrix": "Sr\nSr 1 4.3\nSr 1 8.2 2 75\nSr 3 4.3 1 75 2 180\nSr 1 3.8 3 28 4 -59\nSr 3 3.8 5 48 1 0\nAl 6 3.5 5 59 4 -44\nAl 5 3.7 3 45 4 -96\nAl 5 3.5 6 59 2 44\nAl 6 3.7 1 45 7 -82\nP 9 2.4 5 61 1 -37\nP 5 3.2 1 60 11 -110\nP 9 2.4 2 54 6 -45\nP 10 2.4 7 29 1 -13\nP 7 2.4 4 54 5 45\nP 8 2.4 9 29 3 13\nP 6 3.2 3 60 13 -70\nP 7 2.4 6 61 3 37", + "mbid": "mb-log-kvrh-00373", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 6.71 8.36 8.36 75 89 89", + "crystal_text_llm": "6.7 8.4 8.4\n75 89 89\nSr\n0.54 0.01 0.75\nSr\n0.96 0.25 0.99\nSr\n0.46 0.99 0.25\nSr\n0.04 0.75 0.01\nSr\n0.25 0.40 0.60\nSr\n0.75 0.60 0.40\nAl\n0.42 0.42 0.17\nAl\n0.08 0.83 0.58\nAl\n0.58 0.58 0.83\nAl\n0.92 0.17 0.42\nP\n0.48 0.30 0.94\nP\n0.02 0.06 0.70\nP\n0.92 0.58 0.74\nP\n0.58 0.26 0.42\nP\n0.08 0.42 0.26\nP\n0.42 0.74 0.58\nP\n0.98 0.94 0.30\nP\n0.52 0.70 0.06", + "slices": "Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 0 15 o - o 0 17 o - + 0 11 o o o 0 11 + o o 0 4 o o o 0 10 o o o 0 8 o - o 0 13 o o o 0 9 o o o 1 9 o o + 1 12 o o o 1 10 o o o 1 10 + o o 1 8 o o o 1 11 + o o 1 16 o - + 1 4 + o o 1 14 + o + 2 15 o o o 2 7 o o o 2 16 - o o 2 16 o o o 2 6 o + o 2 17 o o o 2 5 o o o 2 10 o + - 2 13 o + o 3 12 - o - 3 17 - o o 3 17 o o o 3 5 - o o 3 11 o + - 3 16 - o o 3 14 o o o 3 6 o o o 3 7 o o - 4 9 - o o 4 11 o o o 4 14 o o o 4 7 o o o 4 12 - o o 4 13 o o o 4 10 o o o 4 6 o o o 4 15 o o o 4 8 o o o 5 13 o o o 5 6 o o o 5 8 o o o 5 17 o o o 5 15 o o o 5 14 + o o 5 9 o o o 5 12 o o o 5 16 o o o 5 7 + o o 6 14 o o o 6 10 o o - 6 13 o o o 6 17 o o o 7 12 - o o 7 16 - o o 7 11 o + o 7 15 o o o 8 10 o o o 8 15 o o o 8 17 o o + 8 12 o o o 9 13 o o o 9 16 o - o 9 11 + o o 9 14 + o o " + }, + { + "local_env": "P6/mmm\nCe (1a) [Hg]12[Hg]3[Ce]4562[Hg]1[Hg@]15[Hg@]6([Hg]34)[Ce]2341[Hg@]15[Hg@@]64[Ce]4785[Hg@]2([Hg@]34[Hg]68)[Hg]17\nHg (2d) [Hg]12[Ce@@]34[Ce@@]56[Hg]783[Ce@]31[Ce]197[Hg]7%103[Ce]3%112[Hg]245[Hg]8173[Ce]%10%112[Hg]69", + "composition": "CeHg2", + "cif_symmetrized": "data_CeHg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CeHg2\n_chemical_formula_sum 'Ce1 Hg2'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CeHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeHg2\n_chemical_formula_sum 'Ce1 Hg2'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.33 0.67 0.5 1.0\n Hg Hg2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ce\nHg 1 3.4\nHg 2 2.9 1 64", + "mbid": "mb-log-kvrh-00382", + "atom_sequences": "Ce Hg Hg", + "atom_sequences_plusplus": "Ce Hg Hg 5.09 5.09 3.4 90 90 120", + "crystal_text_llm": "5.1 5.1 3.4\n90 90 120\nCe\n0.00 0.00 0.00\nHg\n0.33 0.67 0.50\nHg\n0.67 0.33 0.50", + "slices": "Ce Hg Hg 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "I4/mmm\nNb (1a) Cl[Nb](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) Cl[Nb]\nCl (4h) Cl[Nb]", + "composition": "Cl6NbRb2", + "cif_symmetrized": "data_Rb2NbCl6\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 10.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2NbCl6\n_chemical_formula_sum 'Rb4 Nb2 Cl12'\n_cell_volume 548.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.5 0.25 1.0\n Nb Nb1 2 0.0 0.0 0.0 1.0\n Cl Cl2 8 0.23 0.23 0.0 1.0\n Cl Cl3 4 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_Rb2NbCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.26\n_cell_length_b 7.26\n_cell_length_c 7.26\n_cell_angle_alpha 91.78\n_cell_angle_beta 118.98\n_cell_angle_gamma 118.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2NbCl6\n_chemical_formula_sum 'Rb2 Nb1 Cl6'\n_cell_volume 274.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.75 0.25 1.0\n Rb Rb1 1 0.5 0.25 0.75 1.0\n Nb Nb2 1 0.0 0.0 0.0 1.0\n Cl Cl3 1 0.0 0.24 0.24 1.0\n Cl Cl4 1 0.0 0.76 0.76 1.0\n Cl Cl5 1 0.0 0.77 0.23 1.0\n Cl Cl6 1 0.53 0.77 0.77 1.0\n Cl Cl7 1 0.0 0.23 0.77 1.0\n Cl Cl8 1 0.47 0.23 0.23 1.0\n", + "zmatrix": "Rb\nRb 1 5.2\nNb 1 4.5 2 54\nCl 3 2.4 1 56 2 61\nCl 4 5.2 1 89 2 89\nCl 1 3.6 5 33 4 92\nCl 1 3.6 2 44 5 30\nCl 2 3.6 4 63 5 37\nCl 3 2.4 4 90 2 -45", + "mbid": "mb-log-kvrh-00395", + "atom_sequences": "Rb Rb Nb Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Nb Cl Cl Cl Cl Cl Cl 7.26 7.26 7.26 91 118 118", + "crystal_text_llm": "7.3 7.3 7.3\n91 118 118\nRb\n0.50 0.75 0.25\nRb\n0.50 0.25 0.75\nNb\n0.00 0.00 0.00\nCl\n0.00 0.24 0.24\nCl\n0.00 0.76 0.76\nCl\n0.00 0.77 0.23\nCl\n0.53 0.77 0.77\nCl\n0.00 0.23 0.77\nCl\n0.47 0.23 0.23", + "slices": "Rb Rb Nb Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 + + o 0 3 o o o 0 3 + + o 0 8 o + o 0 8 o o o 0 4 o o - 0 4 + o o 0 5 o o o 0 5 + o o 0 6 o o - 0 6 o o o 1 8 o o o 1 8 o o + 1 5 o - o 1 5 + o + 1 3 o o o 1 3 + o + 1 7 o o o 1 7 + o o 1 4 o - o 1 4 + o o 1 6 o o o 1 6 o - o 2 6 - - - 2 7 o o - 2 3 o o o 2 4 o - - 2 5 o - o 2 8 o o o " + }, + { + "local_env": "P2/m\nAu (1a) [Te][Au]([Te])([Te])[Te].[Te].[Te]\nCr (1f) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTe (2m) [Cr][Te][Cr].[Te].[Te].[Te].[Au]\nTe (2n) [Au][Te][Au].[Cr].[Te].[Te]", + "composition": "AuCrTe4", + "cif_symmetrized": "data_CrTe4Au\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.56\n_cell_length_b 4.08\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural CrTe4Au\n_chemical_formula_sum 'Cr1 Te4 Au1'\n_cell_volume 171.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.5 0.5 1.0\n Te Te1 2 0.22 0.5 0.82 1.0\n Te Te2 2 0.29 0.0 0.38 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CrTe4Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 5.56\n_cell_length_c 7.57\n_cell_angle_alpha 90.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrTe4Au\n_chemical_formula_sum 'Cr1 Te4 Au1'\n_cell_volume 171.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.0 0.5 1.0\n Te Te1 1 0.5 0.78 0.18 1.0\n Te Te2 1 0.0 0.71 0.62 1.0\n Te Te3 1 0.5 0.22 0.82 1.0\n Te Te4 1 0.0 0.29 0.38 1.0\n Au Au5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cr\nTe 1 5.0\nTe 2 3.9 1 59\nTe 1 2.7 3 56 2 133\nTe 1 2.8 3 38 2 -70\nAu 5 3.3 1 89 2 89", + "mbid": "mb-log-kvrh-00404", + "atom_sequences": "Cr Te Te Te Te Au", + "atom_sequences_plusplus": "Cr Te Te Te Te Au 4.08 5.56 7.57 90 90 90", + "crystal_text_llm": "4.1 5.6 7.6\n90 90 90\nCr\n0.50 0.00 0.50\nTe\n0.50 0.78 0.18\nTe\n0.00 0.71 0.62\nTe\n0.50 0.22 0.82\nTe\n0.00 0.29 0.38\nAu\n0.00 0.00 0.00", + "slices": "Cr Te Te Te Te Au 0 2 o - o 0 2 + - o 0 4 o o o 0 4 + o o 0 1 o - o 0 3 o o o 1 5 o + o 1 5 + + o 2 4 o o o 2 5 o + + 3 5 o o + 3 5 + o + 4 5 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Zr]1O[Zr]2O[Zr]3O[Zr](O1)(O2)O3\nZr (4e) [O][Zr]([O])([O])([O])([O])[O].[O]\nO (4e) [O][Zr]1O[Zr]([O])O[Zr](O1)([O])[O]", + "composition": "O8Zr4", + "cif_symmetrized": "data_ZrO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.23\n_cell_length_b 5.27\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 147.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.28 0.04 0.21 1.0\n O O1 4 0.06 0.18 0.85 1.0\n O O2 4 0.45 0.74 0.98 1.0\n", + "cif_p1": "data_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.27\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 147.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.72 0.96 0.79 1.0\n Zr Zr1 1 0.72 0.54 0.29 1.0\n Zr Zr2 1 0.28 0.46 0.71 1.0\n Zr Zr3 1 0.28 0.04 0.21 1.0\n O O4 1 0.06 0.18 0.85 1.0\n O O5 1 0.06 0.32 0.35 1.0\n O O6 1 0.55 0.26 0.02 1.0\n O O7 1 0.45 0.76 0.48 1.0\n O O8 1 0.55 0.24 0.52 1.0\n O O9 1 0.45 0.74 0.98 1.0\n O O10 1 0.94 0.68 0.65 1.0\n O O11 1 0.94 0.82 0.15 1.0\n", + "zmatrix": "Zr\nZr 1 3.5\nZr 1 3.5 2 62\nZr 3 3.5 2 60 1 180\nO 3 2.1 4 86 2 -164\nO 4 2.1 3 36 5 83\nO 4 2.2 2 37 6 132\nO 2 2.2 1 40 3 45\nO 3 2.2 4 40 2 -45\nO 1 2.2 3 37 8 152\nO 1 2.1 2 36 8 158\nO 2 2.1 11 83 8 108", + "mbid": "mb-log-kvrh-00409", + "atom_sequences": "Zr Zr Zr Zr O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Zr Zr O O O O O O O O 5.23 5.27 5.42 90 100 90", + "crystal_text_llm": "5.2 5.3 5.4\n90 100 90\nZr\n0.72 0.96 0.79\nZr\n0.72 0.54 0.29\nZr\n0.28 0.46 0.71\nZr\n0.28 0.04 0.21\nO\n0.06 0.18 0.85\nO\n0.06 0.32 0.35\nO\n0.55 0.26 0.02\nO\n0.45 0.76 0.48\nO\n0.55 0.24 0.52\nO\n0.45 0.74 0.98\nO\n0.94 0.68 0.65\nO\n0.94 0.82 0.15", + "slices": "Zr Zr Zr Zr O O O O O O O O 0 7 o o o 0 9 o o o 0 8 o + o 0 6 o + + 0 10 o o o 0 11 o o + 0 4 + + o 1 6 o o o 1 8 o o o 1 9 o o - 1 7 o o o 1 5 + o o 1 11 o o o 1 10 o o o 2 5 o o o 2 4 o o o 2 10 - o o 2 8 o o o 2 6 o o + 2 7 o o o 2 9 o o o 3 11 - - o 3 4 o o - 3 5 o o o 3 9 o - - 3 7 o - o 3 6 o o o 3 8 o o o 4 6 o o + 5 8 o o o 6 9 o - - 6 9 o o - 6 8 o o - 6 8 o o o 7 9 o o - 7 9 o o o 7 10 o o o 7 8 o o o 7 8 o + o 9 11 o o + " + }, + { + "local_env": "Pnma\nMg (4a) [O][Mg][O].[O].[O].[O].[O]\nO (4c) [Mg]O[Si].[Mg]\nO (4c) [Mg][Si]O[Mg].[Ca]\nCa (4c) [O][Ca][O].[O].[O].[O].[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (8d) [Mg]O[Si].[Ca]", + "composition": "Ca4Mg4O16Si4", + "cif_symmetrized": "data_CaMgSiO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.22\n_cell_length_b 6.43\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaMgSiO4\n_chemical_formula_sum 'Ca4 Mg4 Si4 O16'\n_cell_volume 351.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.22 0.25 0.52 1.0\n Mg Mg1 4 0.0 0.0 0.0 1.0\n Si Si2 4 0.08 0.75 0.59 1.0\n O O3 8 0.15 0.54 0.73 1.0\n O O4 4 0.05 0.25 0.25 1.0\n O O5 4 0.08 0.75 0.25 1.0\n", + "cif_p1": "data_CaMgSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 6.43\n_cell_length_c 11.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgSiO4\n_chemical_formula_sum 'Ca4 Mg4 Si4 O16'\n_cell_volume 351.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca24 1 0.02 0.75 0.72 1.0\n Ca Ca25 1 0.98 0.25 0.28 1.0\n Ca Ca26 1 0.48 0.75 0.22 1.0\n Ca Ca27 1 0.52 0.25 0.78 1.0\n Mg Mg16 1 0.0 0.0 0.0 1.0\n Mg Mg17 1 0.0 0.5 0.0 1.0\n Mg Mg18 1 0.5 0.0 0.5 1.0\n Mg Mg19 1 0.5 0.5 0.5 1.0\n Si Si20 1 0.09 0.25 0.58 1.0\n Si Si21 1 0.41 0.25 0.08 1.0\n Si Si22 1 0.91 0.75 0.42 1.0\n Si Si23 1 0.59 0.75 0.92 1.0\n O O0 1 0.23 0.46 0.65 1.0\n O O1 1 0.73 0.54 0.85 1.0\n O O2 1 0.77 0.96 0.35 1.0\n O O3 1 0.27 0.04 0.15 1.0\n O O4 1 0.77 0.54 0.35 1.0\n O O5 1 0.27 0.46 0.15 1.0\n O O6 1 0.23 0.04 0.65 1.0\n O O7 1 0.73 0.96 0.85 1.0\n O O8 1 0.75 0.75 0.05 1.0\n O O9 1 0.25 0.25 0.45 1.0\n O O10 1 0.25 0.25 0.95 1.0\n O O11 1 0.75 0.75 0.55 1.0\n O O12 1 0.25 0.75 0.92 1.0\n O O13 1 0.75 0.25 0.58 1.0\n O O14 1 0.75 0.25 0.08 1.0\n O O15 1 0.25 0.75 0.42 1.0\n", + "zmatrix": "Ca\nCa 1 7.6\nCa 2 4.1 1 53\nCa 1 4.1 2 53 3 -180\nMg 3 5.9 2 70 4 -104\nMg 5 3.2 3 35 2 -159\nMg 4 3.5 2 35 3 105\nMg 7 3.2 3 33 4 0\nSi 7 2.7 8 54 4 67\nSi 5 2.7 6 54 2 -9\nSi 8 2.7 3 57 2 74\nSi 1 3.5 4 56 8 -114\nO 9 1.7 8 52 1 -25\nO 12 1.7 4 29 13 -122\nO 11 1.7 3 53 8 -129\nO 10 1.7 5 52 6 133\nO 11 1.7 8 52 2 25\nO 10 1.7 6 52 3 25\nO 9 1.7 7 52 4 -54\nO 12 1.7 14 106 1 -93\nO 3 2.3 18 87 10 43\nO 9 1.7 7 51 8 53\nO 4 2.3 14 87 12 -43\nO 11 1.7 8 51 15 90\nO 12 1.6 1 40 20 127\nO 7 2.2 8 43 4 -53\nO 10 1.6 2 40 16 -127\nO 8 2.2 3 45 24 85", + "mbid": "mb-log-kvrh-00423", + "atom_sequences": "Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O 4.87 6.43 11.22 90 90 90", + "crystal_text_llm": "4.9 6.4 11.2\n90 90 90\nCa\n0.02 0.75 0.72\nCa\n0.98 0.25 0.28\nCa\n0.48 0.75 0.22\nCa\n0.52 0.25 0.78\nMg\n0.00 0.00 0.00\nMg\n0.00 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.50 0.50 0.50\nSi\n0.09 0.25 0.58\nSi\n0.41 0.25 0.08\nSi\n0.91 0.75 0.42\nSi\n0.59 0.75 0.92\nO\n0.23 0.46 0.65\nO\n0.73 0.54 0.85\nO\n0.77 0.96 0.35\nO\n0.27 0.04 0.15\nO\n0.77 0.54 0.35\nO\n0.27 0.46 0.15\nO\n0.23 0.04 0.65\nO\n0.73 0.96 0.85\nO\n0.75 0.75 0.05\nO\n0.25 0.25 0.45\nO\n0.25 0.25 0.95\nO\n0.75 0.75 0.55\nO\n0.25 0.75 0.92\nO\n0.75 0.25 0.58\nO\n0.75 0.25 0.08\nO\n0.25 0.75 0.42", + "slices": "Ca Ca Ca Ca Mg Mg Mg Mg Si Si Si Si O O O O O O O O O O O O O O O O 0 13 - o o 0 23 - o o 0 19 - o o 0 12 o o o 0 18 o + o 0 24 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 21 + o o 2 17 o o o 2 15 o + o 2 27 o o o 2 16 o o o 2 20 o o o 2 14 o o o 3 18 o o o 3 12 o o o 3 22 o o o 3 19 o - o 3 25 o o o 3 13 o o o 4 19 - - - 4 20 - - o 4 26 - o o 4 24 o - - 4 22 o o - 4 15 o o o 5 26 - o o 5 13 - o - 5 20 - o o 5 22 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 21 o o o 6 18 o o o 6 14 o - o 6 23 o - o 6 25 o o o 7 21 o o o 7 12 o o o 7 27 o o o 7 25 o o o 7 16 o o o 7 23 o o o 8 25 - o o 8 18 o o o 8 21 o o o 8 12 o o o 9 15 o o o 9 22 o o - 9 17 o o o 9 26 o o o 10 16 o o o 10 14 o o o 10 23 o o o 10 27 + o o 11 24 o o o 11 13 o o o 11 19 o o o 11 20 o o + " + }, + { + "local_env": "C2/m\nN (2i) [Ca][Co]1[Co][N]1([Ca])[Ca]\nN (2i) [Ca][N]1([Ca][Ca]1)[Co]1[Ca][Ca]1\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N][Co].[N][Co].[N].[N]\nCo (2i) [N][Co]([N])[N]", + "composition": "Ca4Co2N4", + "cif_symmetrized": "data_Ca2CoN2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.8\n_cell_length_b 4.95\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 122.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ca2CoN2\n_chemical_formula_sum 'Ca8 Co4 N8'\n_cell_volume 303.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.04 0.0 0.77 1.0\n Ca Ca1 4 0.18 0.5 0.6 1.0\n Co Co2 4 0.12 0.5 0.12 1.0\n N N3 4 0.02 0.5 0.8 1.0\n N N4 4 0.19 0.0 0.62 1.0\n", + "cif_p1": "data_Ca2CoN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 5.94\n_cell_length_c 6.47\n_cell_angle_alpha 65.33\n_cell_angle_beta 67.52\n_cell_angle_gamma 65.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CoN2\n_chemical_formula_sum 'Ca4 Co2 N4'\n_cell_volume 151.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.68 0.24 0.4 1.0\n Ca Ca1 1 0.32 0.76 0.6 1.0\n Ca Ca2 1 0.04 0.69 0.23 1.0\n Ca Ca3 1 0.96 0.31 0.77 1.0\n Co Co4 1 0.38 0.12 0.12 1.0\n Co Co5 1 0.62 0.88 0.88 1.0\n N N6 1 0.19 0.24 0.38 1.0\n N N7 1 0.81 0.76 0.62 1.0\n N N8 1 0.48 0.24 0.8 1.0\n N N9 1 0.52 0.76 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nCa 1 3.4 2 61\nCa 2 3.4 1 61 3 180\nCo 1 3.1 3 60 2 171\nCo 2 3.1 4 60 1 -171\nN 5 1.8 3 43 1 61\nN 6 1.8 4 43 2 -61\nN 1 2.4 4 47 2 -65\nN 2 2.4 3 47 1 65", + "mbid": "mb-log-kvrh-00424", + "atom_sequences": "Ca Ca Ca Ca Co Co N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Co Co N N N N 4.95 5.94 6.47 65 67 65", + "crystal_text_llm": "4.9 5.9 6.5\n65 67 65\nCa\n0.68 0.24 0.40\nCa\n0.32 0.76 0.60\nCa\n0.04 0.69 0.23\nCa\n0.96 0.31 0.77\nCo\n0.38 0.12 0.12\nCo\n0.62 0.88 0.88\nN\n0.19 0.24 0.38\nN\n0.81 0.76 0.62\nN\n0.48 0.24 0.80\nN\n0.52 0.76 0.20", + "slices": "Ca Ca Ca Ca Co Co N N N N 0 7 o - o 0 5 o - o 0 6 o o o 0 6 + o o 0 8 o o o 0 9 o o o 1 7 - o o 1 7 o o o 1 8 o o o 1 9 o o o 1 6 o + o 1 4 o + o 2 6 o o o 2 9 - o o 2 9 o o o 2 7 - o o 3 8 o o o 3 8 + o o 3 6 + o o 3 7 o o o 4 6 o o o 4 9 o - o 4 8 o o - 5 9 o o + 5 8 o + o 5 7 o o o " + }, + { + "local_env": "R-3\nSe (2c) [Ir][Se][Ir].[Se].[Ir]\nIr (3e) [Se][Ir]([Se])([Se])([Se])([Se])[Se]\nSe (6f) [Se][Se][Ir].[Se].[Se].[Ir]", + "composition": "Ir3Se8", + "cif_symmetrized": "data_Ir3Se8\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 8.61\n_cell_length_b 8.61\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Ir3Se8\n_chemical_formula_sum 'Ir9 Se24'\n_cell_volume 667.98\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 9 0.0 0.5 0.0 1.0\n Se Se1 18 0.01 0.26 0.87 1.0\n Se Se2 6 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ir3Se8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 90.49\n_cell_angle_beta 90.49\n_cell_angle_gamma 90.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir3Se8\n_chemical_formula_sum 'Ir3 Se8'\n_cell_volume 222.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir8 1 0.5 0.0 0.5 1.0\n Ir Ir9 1 0.0 0.5 0.5 1.0\n Ir Ir10 1 0.5 0.5 0.0 1.0\n Se Se0 1 0.38 0.12 0.88 1.0\n Se Se1 1 0.12 0.88 0.38 1.0\n Se Se2 1 0.88 0.38 0.12 1.0\n Se Se3 1 0.37 0.37 0.37 1.0\n Se Se4 1 0.63 0.63 0.63 1.0\n Se Se5 1 0.12 0.62 0.88 1.0\n Se Se6 1 0.88 0.12 0.62 1.0\n Se Se7 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Ir\nIr 1 4.3\nIr 1 4.3 2 60\nSe 1 2.5 2 66 3 145\nSe 2 2.5 3 66 4 126\nSe 3 2.5 1 66 4 109\nSe 3 2.5 1 31 2 19\nSe 7 2.6 6 75 5 -66\nSe 2 2.5 5 86 4 48\nSe 1 2.5 6 58 4 -61\nSe 3 2.5 5 58 6 -61", + "mbid": "mb-log-kvrh-00426", + "atom_sequences": "Ir Ir Ir Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Ir Ir Ir Se Se Se Se Se Se Se Se 6.06 6.06 6.06 90 90 90", + "crystal_text_llm": "6.1 6.1 6.1\n90 90 90\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nSe\n0.38 0.12 0.88\nSe\n0.12 0.88 0.38\nSe\n0.88 0.38 0.12\nSe\n0.37 0.37 0.37\nSe\n0.63 0.63 0.63\nSe\n0.12 0.62 0.88\nSe\n0.88 0.12 0.62\nSe\n0.62 0.88 0.12", + "slices": "Ir Ir Ir Se Se Se Se Se Se Se Se 0 4 o - o 0 6 o o o 0 3 o o o 0 10 o - o 0 7 o - o 0 9 o o o 1 5 - o o 1 9 - o o 1 7 - o o 1 6 o o o 1 4 o o o 1 8 o o o 2 3 o o - 2 6 o o o 2 8 o o - 2 5 o o o 2 7 o o - 2 10 o o o 3 10 o - + 4 9 - + o 5 8 + o - 6 7 o o o " + }, + { + "local_env": "P-62m\nGe (1b) [Mn@@]123[Nb@@]45[Mn]673[Mn]382[Nb@]21[Mn@@]14[Mn]495[Mn]21([Ge]634)[Nb]789\nGe (2c) [Nb@]123[Nb@]45[Nb@@]61[Mn]172[Nb@@]28[Mn]956[Ge@]51[Mn]134[Nb]725[Nb@]891\nMn (3f) [Nb]12[Nb]3[Nb@@]45[Ge@@]67[Mn]89%102[Mn]2%11%12%1336[Ge@]31[Nb]8[Nb]123[Ge@@]5%13[Nb@@]21[Ge@]9%11[Mn]47%10%122\nNb (3g) [Mn]1[Ge]2[Mn]3[Mn]4[Ge]1[Nb]152[Mn]2[Ge]1[Mn]1[Ge@@]34[Mn]1[Ge]52", + "composition": "Ge3Mn3Nb3", + "cif_symmetrized": "data_MnNbGe\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural MnNbGe\n_chemical_formula_sum 'Mn3 Nb3 Ge3'\n_cell_volume 133.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.24 0.0 1.0\n Nb Nb1 3 0.0 0.58 0.5 1.0\n Ge Ge2 2 0.33 0.67 0.0 1.0\n Ge Ge3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_MnNbGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbGe\n_chemical_formula_sum 'Mn3 Nb3 Ge3'\n_cell_volume 133.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.76 0.76 0.0 1.0\n Mn Mn1 1 0.24 0.0 0.0 1.0\n Mn Mn2 1 0.0 0.24 0.0 1.0\n Nb Nb6 1 0.0 0.58 0.5 1.0\n Nb Nb7 1 0.42 0.42 0.5 1.0\n Nb Nb8 1 0.58 0.0 0.5 1.0\n Ge Ge3 1 0.67 0.33 0.0 1.0\n Ge Ge4 1 0.0 0.0 0.5 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Mn\nMn 1 4.3\nMn 2 2.7 1 72\nNb 3 2.9 1 81 2 139\nNb 1 2.9 2 44 3 70\nNb 2 2.9 5 69 1 100\nGe 1 2.5 2 30 6 41\nGe 3 2.4 2 57 5 -68\nGe 3 2.5 1 30 5 110", + "mbid": "mb-log-kvrh-00467", + "atom_sequences": "Mn Mn Mn Nb Nb Nb Ge Ge Ge", + "atom_sequences_plusplus": "Mn Mn Mn Nb Nb Nb Ge Ge Ge 6.43 6.43 3.74 90 90 120", + "crystal_text_llm": "6.4 6.4 3.7\n90 90 120\nMn\n0.76 0.76 0.00\nMn\n0.24 0.00 0.00\nMn\n0.00 0.24 0.00\nNb\n0.00 0.58 0.50\nNb\n0.42 0.42 0.50\nNb\n0.58 0.00 0.50\nGe\n0.67 0.33 0.00\nGe\n0.00 0.00 0.50\nGe\n0.33 0.67 0.00", + "slices": "Mn Mn Mn Nb Nb Nb Ge Ge Ge 0 4 o o - 0 4 o o o 0 8 o o o 0 5 o + - 0 5 o + o 0 3 + o - 0 3 + o o 0 6 o o o 0 7 + + - 0 7 + + o 0 2 + + o 0 1 + + o 1 3 o - - 1 3 o - o 1 7 o o - 1 7 o o o 1 4 o o - 1 4 o o o 1 2 o o o 1 8 o - o 1 5 o o - 1 5 o o o 1 6 o o o 2 5 - o - 2 5 - o o 2 3 o o - 2 3 o o o 2 6 - o o 2 7 o o - 2 7 o o o 2 4 o o - 2 4 o o o 2 8 o o o 3 6 - o o 3 6 - o + 3 7 o + o 3 8 o o o 3 8 o o + 4 7 o o o 4 8 o o o 4 8 o o + 4 6 o o o 4 6 o o + 5 8 o - o 5 8 o - + 5 6 o o o 5 6 o o + 5 7 + o o " + }, + { + "local_env": "P4/nmm\nP (2a) [P]1[U@]23[P][U@@]45[U@@]61[P@@]34[U@]2([P]6)[P]5\nU (2c) [P][U]([Se])([Se])([P])([P])[P].[Se].[Se].[Se]\nSe (2c) [Se]1[U]2[U@@]34[Se][U@@]51[Se][U]4[U@@]2([Se]5)[Se]3", + "composition": "P2Se2U2", + "cif_symmetrized": "data_UPSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural UPSe\n_chemical_formula_sum 'U2 P2 Se2'\n_cell_volume 124.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.75 1.0\n P P1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_UPSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UPSe\n_chemical_formula_sum 'U2 P2 Se2'\n_cell_volume 124.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.75 1.0\n U U5 1 0.25 0.25 0.25 1.0\n P P0 1 0.25 0.75 0.0 1.0\n P P1 1 0.75 0.25 0.0 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n", + "zmatrix": "U\nU 1 4.9\nP 2 2.9 1 110\nP 3 2.7 2 62 1 102\nSe 1 2.9 2 37 3 149\nSe 2 2.9 1 37 5 -180", + "mbid": "mb-log-kvrh-00469", + "atom_sequences": "U U P P Se Se", + "atom_sequences_plusplus": "U U P P Se Se 3.88 3.88 8.32 90 90 90", + "crystal_text_llm": "3.9 3.9 8.3\n90 90 90\nU\n0.75 0.75 0.75\nU\n0.25 0.25 0.25\nP\n0.25 0.75 0.00\nP\n0.75 0.25 0.00\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37", + "slices": "U U P P Se Se 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o + - 2 4 o o - 2 5 o o o 2 5 - o o 3 4 + o - 3 4 o o - 3 5 o o o 3 5 o - o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "R-3\nRh (1a) F[Rh](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[Rh].[Mg]", + "composition": "F6MgRh", + "cif_symmetrized": "data_MgRhF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 13.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgRhF6\n_chemical_formula_sum 'Mg3 Rh3 F18'\n_cell_volume 316.56\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 -0.0 0.0 0.5 1.0\n Rh Rh1 3 0.0 0.0 0.0 1.0\n F F2 18 0.01 0.63 0.75 1.0\n", + "cif_p1": "data_MgRhF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 56.53\n_cell_angle_beta 56.53\n_cell_angle_gamma 56.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhF6\n_chemical_formula_sum 'Mg1 Rh1 F6'\n_cell_volume 105.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.5 0.5 0.5 1.0\n Rh Rh7 1 0.0 0.0 0.0 1.0\n F F0 1 0.37 0.12 0.76 1.0\n F F1 1 0.12 0.76 0.37 1.0\n F F2 1 0.24 0.63 0.88 1.0\n F F3 1 0.88 0.24 0.63 1.0\n F F4 1 0.63 0.88 0.24 1.0\n F F5 1 0.76 0.37 0.12 1.0\n", + "zmatrix": "Mg\nRh 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 4 90 3 -89\nF 1 2.0 3 90 5 91\nF 1 2.0 4 90 6 -132\nF 1 2.0 6 90 7 89", + "mbid": "mb-log-kvrh-00471", + "atom_sequences": "Mg Rh F F F F F F", + "atom_sequences_plusplus": "Mg Rh F F F F F F 5.45 5.45 5.45 56 56 56", + "crystal_text_llm": "5.5 5.5 5.5\n56 56 56\nMg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nF\n0.37 0.12 0.76\nF\n0.12 0.76 0.37\nF\n0.24 0.63 0.88\nF\n0.88 0.24 0.63\nF\n0.63 0.88 0.24\nF\n0.76 0.37 0.12", + "slices": "Mg Rh F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "R-3m\nPt (1a) [O][Pt][O]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Pt]", + "composition": "CoO2Pt", + "cif_symmetrized": "data_CoPtO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.85\n_cell_length_b 2.85\n_cell_length_c 17.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoPtO2\n_chemical_formula_sum 'Co3 Pt3 O6'\n_cell_volume 126.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 -0.0 -0.0 0.5 1.0\n Pt Pt1 3 -0.0 -0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CoPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 6.2\n_cell_angle_alpha 26.6\n_cell_angle_beta 26.6\n_cell_angle_gamma 26.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPtO2\n_chemical_formula_sum 'Co1 Pt1 O2'\n_cell_volume 42.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co3 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 1.0 1.0 1.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O2 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Co\nPt 1 9.0\nO 2 2.0 1 0\nO 1 7.0 3 180 2 90", + "mbid": "mb-log-kvrh-00478", + "atom_sequences": "Co Pt O O", + "atom_sequences_plusplus": "Co Pt O O 6.2 6.2 6.2 26 26 26", + "crystal_text_llm": "6.2 6.2 6.2\n26 26 26\nCo\n0.50 0.50 0.50\nPt\n1.00 1.00 1.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Co Pt O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 3 + + + " + }, + { + "local_env": "C2/m\nO (1c) [Si]O[Si]\nSc (2g) [O][Sc]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Sc].[Sc]\nO (4j) [Si]O[Sc].[Sc]", + "composition": "O7Sc2Si2", + "cif_symmetrized": "data_Sc2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.56\n_cell_length_b 8.59\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc2Si2O7\n_chemical_formula_sum 'Sc4 Si4 O14'\n_cell_volume 260.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.41 1.0\n O O2 8 0.23 0.16 0.21 1.0\n O O3 4 0.11 0.5 0.28 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sc2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 105.29\n_cell_angle_beta 97.77\n_cell_angle_gamma 97.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Si2O7\n_chemical_formula_sum 'Sc2 Si2 O7'\n_cell_volume 130.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc9 1 0.0 0.31 0.69 1.0\n Sc Sc10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.79 0.92 0.61 1.0\n O O1 1 0.21 0.39 0.08 1.0\n O O2 1 0.21 0.08 0.39 1.0\n O O3 1 0.79 0.61 0.92 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.28 0.61 0.61 1.0\n O O6 1 0.72 0.39 0.39 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nSi 2 3.3 1 61\nSi 1 3.4 2 61 3 73\nO 4 1.6 2 89 3 88\nO 3 1.6 2 35 1 147\nO 3 1.6 1 35 6 -129\nO 4 1.6 5 110 1 116\nO 3 1.6 6 108 7 118\nO 4 1.6 1 29 2 -11\nO 3 1.6 9 103 4 0", + "mbid": "mb-log-kvrh-00481", + "atom_sequences": "Sc Sc Si Si O O O O O O O", + "atom_sequences_plusplus": "Sc Sc Si Si O O O O O O O 4.74 5.4 5.4 105 97 97", + "crystal_text_llm": "4.7 5.4 5.4\n105 97 97\nSc\n0.00 0.31 0.69\nSc\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.79 0.92 0.61\nO\n0.21 0.39 0.08\nO\n0.21 0.08 0.39\nO\n0.79 0.61 0.92\nO\n0.50 0.00 0.00\nO\n0.28 0.61 0.61\nO\n0.72 0.39 0.39", + "slices": "Sc Sc Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nZn (4a) [O][Zn]([O])([O])[O].[O].[O]\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nO (8d) [S]O[Zn]", + "composition": "O16S4Zn4", + "cif_symmetrized": "data_ZnSO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.7\n_cell_length_b 6.83\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZnSO4\n_chemical_formula_sum 'Zn4 S4 O16'\n_cell_volume 288.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n S S1 4 0.18 0.75 0.53 1.0\n O O2 8 0.13 0.57 0.67 1.0\n O O3 4 0.12 0.75 0.24 1.0\n O O4 4 0.15 0.25 0.05 1.0\n", + "cif_p1": "data_ZnSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 6.83\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSO4\n_chemical_formula_sum 'Zn4 S4 O16'\n_cell_volume 288.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn20 1 0.5 0.5 0.5 1.0\n Zn Zn21 1 0.0 0.5 0.0 1.0\n Zn Zn22 1 0.5 0.0 0.5 1.0\n Zn Zn23 1 0.0 0.0 0.0 1.0\n S S16 1 0.97 0.75 0.32 1.0\n S S17 1 0.47 0.25 0.18 1.0\n S S18 1 0.03 0.25 0.68 1.0\n S S19 1 0.53 0.75 0.82 1.0\n O O0 1 0.17 0.43 0.63 1.0\n O O1 1 0.67 0.57 0.87 1.0\n O O2 1 0.83 0.93 0.37 1.0\n O O3 1 0.33 0.07 0.13 1.0\n O O4 1 0.83 0.57 0.37 1.0\n O O5 1 0.33 0.43 0.13 1.0\n O O6 1 0.17 0.07 0.63 1.0\n O O7 1 0.67 0.93 0.87 1.0\n O O8 1 0.24 0.75 0.88 1.0\n O O9 1 0.74 0.25 0.62 1.0\n O O10 1 0.76 0.25 0.12 1.0\n O O11 1 0.26 0.75 0.38 1.0\n O O12 1 0.55 0.75 0.65 1.0\n O O13 1 0.05 0.25 0.85 1.0\n O O14 1 0.45 0.25 0.35 1.0\n O O15 1 0.95 0.75 0.15 1.0\n", + "zmatrix": "Zn\nZn 1 5.0\nZn 1 3.4 2 90\nZn 2 3.4 3 56 1 180\nS 1 3.2 2 86 3 122\nS 2 3.2 4 58 1 27\nS 1 3.2 3 58 6 121\nS 1 3.3 7 84 5 -32\nO 7 1.5 1 25 8 47\nO 8 1.5 9 81 1 -87\nO 5 1.5 1 89 8 -47\nO 6 1.5 4 25 3 43\nO 5 1.5 1 25 11 180\nO 6 1.5 2 25 12 180\nO 7 1.5 3 25 9 180\nO 8 1.5 10 114 11 -92\nO 8 1.5 10 109 16 -123\nO 1 2.3 3 43 9 103\nO 6 1.5 12 109 14 -123\nO 1 2.3 13 88 11 42\nO 8 1.5 1 32 10 143\nO 7 1.5 9 107 15 117\nO 6 1.5 1 32 3 11\nO 5 1.5 13 107 11 -117", + "mbid": "mb-log-kvrh-00487", + "atom_sequences": "Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O 4.85 6.83 8.7 90 90 90", + "crystal_text_llm": "4.8 6.8 8.7\n90 90 90\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.00\nZn\n0.50 0.00 0.50\nZn\n0.00 0.00 0.00\nS\n0.97 0.75 0.32\nS\n0.47 0.25 0.18\nS\n0.03 0.25 0.68\nS\n0.53 0.75 0.82\nO\n0.17 0.43 0.63\nO\n0.67 0.57 0.87\nO\n0.83 0.93 0.37\nO\n0.33 0.07 0.13\nO\n0.83 0.57 0.37\nO\n0.33 0.43 0.13\nO\n0.17 0.07 0.63\nO\n0.67 0.93 0.87\nO\n0.24 0.75 0.88\nO\n0.74 0.25 0.62\nO\n0.76 0.25 0.12\nO\n0.26 0.75 0.38\nO\n0.55 0.75 0.65\nO\n0.05 0.25 0.85\nO\n0.45 0.25 0.35\nO\n0.95 0.75 0.15", + "slices": "Zn Zn Zn Zn S S S S O O O O O O O O O O O O O O O O 0 22 o o o 0 8 o o o 0 19 o o o 0 17 o o o 0 12 o o o 0 20 o o o 1 18 - o o 1 9 - o - 1 23 - o o 1 21 o o - 1 13 o o o 1 16 o o - 2 19 o - o 2 22 o o o 2 14 o o o 2 10 o - o 2 20 o - o 2 17 o o o 3 15 - - - 3 23 - - o 3 18 - o o 3 16 o - - 3 21 o o - 3 11 o o o 4 12 o o o 4 23 o o o 4 10 o o o 4 19 + o o 5 11 o o o 5 13 o o o 5 22 o o o 5 18 o o o 6 17 - o o 6 14 o o o 6 8 o o o 6 21 o o o 7 16 o o o 7 9 o o o 7 20 o o o 7 15 o o o " + }, + { + "local_env": "Ibam\nAl (2a) [Na][P][Al]([P][Na])([P][Na])[P][Na]\nNa (2b) [Na][P].[Na][P].[Na][P].[Na].[Na].[Na].[Na].[P]\nNa (4j) [Na]P([Al]P([Na])[Na])[Al]P([Na])[Na].[Na][P][Na]\nP (4j) [Na][Al]P([Na])([Na])([Na])[Na].[Na][Al]", + "composition": "Al2Na6P4", + "cif_symmetrized": "data_Na3AlP2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.83\n_cell_length_b 13.25\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Na3AlP2\n_chemical_formula_sum 'Na12 Al4 P8'\n_cell_volume 548.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.18 0.19 0.5 1.0\n Na Na1 4 0.0 0.5 0.25 1.0\n Al Al2 4 0.0 0.0 0.25 1.0\n P P3 8 0.2 0.1 0.0 1.0\n", + "cif_p1": "data_Na3AlP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.83\n_cell_length_c 8.05\n_cell_angle_alpha 115.12\n_cell_angle_beta 112.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3AlP2\n_chemical_formula_sum 'Na6 Al2 P4'\n_cell_volume 274.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.5 0.0 1.0\n Na Na1 1 0.25 0.5 0.0 1.0\n Na Na2 1 0.81 0.99 0.62 1.0\n Na Na3 1 0.31 0.62 0.61 1.0\n Na Na4 1 0.69 0.38 0.39 1.0\n Na Na5 1 0.19 0.01 0.38 1.0\n Al Al6 1 0.25 0.0 0.0 1.0\n Al Al7 1 0.75 0.0 0.0 1.0\n P P8 1 0.4 0.1 0.8 1.0\n P P9 1 0.6 0.9 0.2 1.0\n P P10 1 0.9 0.7 0.8 1.0\n P P11 1 0.1 0.3 0.2 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 4.5 2 70\nNa 3 3.9 2 64 1 -137\nNa 4 3.5 1 31 2 132\nNa 4 3.7 5 66 2 101\nAl 6 3.2 5 52 2 46\nAl 7 3.0 5 62 1 57\nP 6 2.9 4 83 5 109\nP 3 2.9 2 38 1 63\nP 5 2.9 3 49 4 -71\nP 7 2.4 4 25 6 101", + "mbid": "mb-log-kvrh-00488", + "atom_sequences": "Na Na Na Na Na Na Al Al P P P P", + "atom_sequences_plusplus": "Na Na Na Na Na Na Al Al P P P P 6.06 6.83 8.05 115 112 90", + "crystal_text_llm": "6.1 6.8 8.0\n115 112 90\nNa\n0.75 0.50 0.00\nNa\n0.25 0.50 0.00\nNa\n0.81 0.99 0.62\nNa\n0.31 0.62 0.61\nNa\n0.69 0.38 0.39\nNa\n0.19 0.01 0.38\nAl\n0.25 0.00 0.00\nAl\n0.75 0.00 0.00\nP\n0.40 0.10 0.80\nP\n0.60 0.90 0.20\nP\n0.90 0.70 0.80\nP\n0.10 0.30 0.20", + "slices": "Na Na Na Na Na Na Al Al P P P P 0 8 o o - 0 7 o + o 0 7 o o o 0 9 o o o 0 1 o o o 0 1 + o o 0 11 + o o 0 10 o o - 0 2 o - - 0 3 o o - 0 4 o o o 0 5 + + o 1 11 o o o 1 6 o + o 1 6 o o o 1 10 - o - 1 8 o o - 1 9 o o o 1 2 - - - 1 3 o o - 1 4 o o o 1 5 o + o 2 9 o o o 2 5 o + o 2 5 + + o 2 4 o + o 2 4 o o o 2 8 o + o 2 8 + + o 2 7 o + + 2 10 o o o 2 6 + + + 3 11 o o o 3 4 - o o 3 4 o o o 3 8 o + o 3 5 o + o 3 5 o o o 3 6 o + + 3 10 - o o 3 10 o o o 3 7 o + + 4 6 o o o 4 11 o o o 4 11 + o o 4 7 o o o 4 9 o - o 4 10 o o o 5 7 - o o 5 9 - - o 5 9 o - o 5 11 o o o 5 6 o o o 5 8 o o o 6 10 - - - 6 11 o o o 6 9 o - o 6 8 o o - 7 9 o - o 7 8 o o - 7 10 o - - 7 11 + o o " + }, + { + "local_env": "C2/c\nO (2e) [C]=O\nC (2e) [O]C(=O)[O]\nO (4f) [C]=O\nLi (4f) [Li][O].[O].[O].[O]", + "composition": "C2Li4O6", + "cif_symmetrized": "data_Li2CO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.42\n_cell_length_b 5.04\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li8 C4 O12'\n_cell_volume 245.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.2 0.45 0.34 1.0\n C C1 4 0.0 0.07 0.75 1.0\n O O2 8 0.15 0.06 0.31 1.0\n O O3 4 0.0 0.32 0.75 1.0\n", + "cif_p1": "data_Li2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 6.35\n_cell_angle_alpha 69.38\n_cell_angle_beta 69.38\n_cell_angle_gamma 61.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 122.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.65 0.75 0.16 1.0\n Li Li1 1 0.25 0.35 0.34 1.0\n Li Li2 1 0.35 0.25 0.84 1.0\n Li Li3 1 0.75 0.65 0.66 1.0\n C C4 1 0.07 0.93 0.75 1.0\n C C5 1 0.93 0.07 0.25 1.0\n O O6 1 0.32 0.68 0.75 1.0\n O O7 1 0.68 0.32 0.25 1.0\n O O8 1 0.08 0.21 0.69 1.0\n O O9 1 0.79 0.92 0.81 1.0\n O O10 1 0.92 0.79 0.31 1.0\n O O11 1 0.21 0.08 0.19 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nLi 2 3.2 1 85\nLi 3 3.1 1 49 2 -180\nC 3 2.9 4 58 1 -81\nC 1 2.9 2 58 3 81\nO 5 1.3 3 32 4 0\nO 6 1.3 1 32 2 0\nO 3 2.0 2 38 7 127\nO 4 2.0 7 110 5 48\nO 1 2.0 4 38 8 -127\nO 2 2.0 8 110 9 -120", + "mbid": "mb-log-kvrh-00495", + "atom_sequences": "Li Li Li Li C C O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li C C O O O O O O 4.91 4.91 6.35 69 69 61", + "crystal_text_llm": "4.9 4.9 6.3\n69 69 61\nLi\n0.65 0.75 0.16\nLi\n0.25 0.35 0.34\nLi\n0.35 0.25 0.84\nLi\n0.75 0.65 0.66\nC\n0.07 0.93 0.75\nC\n0.93 0.07 0.25\nO\n0.32 0.68 0.75\nO\n0.68 0.32 0.25\nO\n0.08 0.21 0.69\nO\n0.79 0.92 0.81\nO\n0.92 0.79 0.31\nO\n0.21 0.08 0.19", + "slices": "Li Li Li Li C C O O O O O O 0 7 o o o 0 11 o + o 0 9 o o - 0 10 o o o 1 11 o o o 1 8 o o o 1 10 - o o 1 7 o o o 2 8 o o o 2 11 o o + 2 9 o - o 2 6 o o o 3 6 o o o 3 8 + o o 3 10 o o o 3 9 o o o 4 9 - o o 4 6 o o o 4 8 o + o 5 10 o - o 5 7 o o o 5 11 + o o " + }, + { + "local_env": "C2/m\nTh (1a) [O][Th]([O])([O])([O])([O])[O].[O].[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [O][Ti]O[Ti][O].O=[Ti]\nO (2i) [Ti]O[Th].[Th]\nO (2i) [Ti]O[Ti].[Th]", + "composition": "O6ThTi2", + "cif_symmetrized": "data_ThTi2O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.96\n_cell_length_b 3.85\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural ThTi2O6\n_chemical_formula_sum 'Th2 Ti4 O12'\n_cell_volume 237.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.18 0.0 0.61 1.0\n O O2 4 0.02 0.0 0.69 1.0\n O O3 4 0.15 0.5 0.11 1.0\n O O4 4 0.22 0.5 0.6 1.0\n", + "cif_p1": "data_ThTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 5.34\n_cell_length_c 6.65\n_cell_angle_alpha 71.59\n_cell_angle_beta 73.19\n_cell_angle_gamma 68.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThTi2O6\n_chemical_formula_sum 'Th1 Ti2 O6'\n_cell_volume 118.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th8 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.82 0.75 0.61 1.0\n Ti Ti7 1 0.18 0.25 0.39 1.0\n O O0 1 0.28 0.85 0.6 1.0\n O O1 1 0.72 0.15 0.4 1.0\n O O2 1 0.65 0.8 0.89 1.0\n O O3 1 0.02 0.64 0.31 1.0\n O O4 1 0.98 0.36 0.69 1.0\n O O5 1 0.35 0.2 0.11 1.0\n", + "zmatrix": "Th\nTi 1 8.3\nTi 1 3.6 2 16\nO 2 2.0 3 51 1 113\nO 3 2.0 4 74 2 0\nO 2 1.9 4 87 5 -130\nO 3 1.9 4 45 5 -130\nO 2 1.9 6 96 5 -37\nO 3 1.9 1 35 5 42", + "mbid": "mb-log-kvrh-00500", + "atom_sequences": "Th Ti Ti O O O O O O", + "atom_sequences_plusplus": "Th Ti Ti O O O O O O 3.85 5.34 6.65 71 73 68", + "crystal_text_llm": "3.8 5.3 6.7\n71 73 68\nTh\n0.00 0.00 0.00\nTi\n0.82 0.75 0.61\nTi\n0.18 0.25 0.39\nO\n0.28 0.85 0.60\nO\n0.72 0.15 0.40\nO\n0.65 0.80 0.89\nO\n0.02 0.64 0.31\nO\n0.98 0.36 0.69\nO\n0.35 0.20 0.11", + "slices": "Th Ti Ti O O O O O O 0 5 - - - 0 5 o - - 0 6 o - o 0 8 - o o 0 8 o o o 0 7 - o - 1 7 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 6 + o o 1 4 o + o 2 4 - o o 2 4 o o o 2 3 o - o 2 7 - o o 2 8 o o o 2 6 o o o " + }, + { + "local_env": "C2/m\nO (1c) [Si]O[Si]\nY (2g) [O][Y]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Y].[Y]\nO (4j) [Si]O[Y]", + "composition": "O7Si2Y2", + "cif_symmetrized": "data_Y2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.93\n_cell_length_b 9.09\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Y2Si2O7\n_chemical_formula_sum 'Y4 Si4 O14'\n_cell_volume 295.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.41 1.0\n O O2 8 0.23 0.15 0.22 1.0\n O O3 4 0.12 0.5 0.29 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Y2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 105.34\n_cell_angle_beta 97.18\n_cell_angle_gamma 97.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Si2O7\n_chemical_formula_sum 'Y2 Si2 O7'\n_cell_volume 147.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y9 1 0.0 0.31 0.69 1.0\n Y Y10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.78 0.91 0.62 1.0\n O O1 1 0.22 0.38 0.09 1.0\n O O2 1 0.22 0.09 0.38 1.0\n O O3 1 0.78 0.62 0.91 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.29 0.62 0.62 1.0\n O O6 1 0.71 0.38 0.38 1.0\n", + "zmatrix": "Y\nY 1 3.5\nSi 2 3.5 1 60\nSi 1 3.5 2 60 3 77\nO 4 1.6 2 87 3 88\nO 3 1.6 2 34 1 147\nO 3 1.6 1 34 6 -130\nO 4 1.6 5 110 1 109\nO 3 1.6 6 108 7 119\nO 4 1.6 2 30 1 8\nO 3 1.6 9 106 6 -120", + "mbid": "mb-log-kvrh-00501", + "atom_sequences": "Y Y Si Si O O O O O O O", + "atom_sequences_plusplus": "Y Y Si Si O O O O O O O 4.79 5.72 5.72 105 97 97", + "crystal_text_llm": "4.8 5.7 5.7\n105 97 97\nY\n0.00 0.31 0.69\nY\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.78 0.91 0.62\nO\n0.22 0.38 0.09\nO\n0.22 0.09 0.38\nO\n0.78 0.62 0.91\nO\n0.50 0.00 0.00\nO\n0.29 0.62 0.62\nO\n0.71 0.38 0.38", + "slices": "Y Y Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O]\nZn (4c) [O][Zn]([O])([O])[O]\nO (4c) [Sr]1[Sr][Zn]231O[Zn]([Sr]2)[Sr]3\nO (4c) [Sr]1[Sr][Zn]2O[Zn]1[Sr]2", + "composition": "O8Sr4Zn4", + "cif_symmetrized": "data_SrZnO2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.92\n_cell_length_b 3.37\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrZnO2\n_chemical_formula_sum 'Sr4 Zn4 O8'\n_cell_volume 228.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.18 0.75 0.13 1.0\n Zn Zn1 4 0.2 0.25 0.37 1.0\n O O2 4 0.06 0.75 0.74 1.0\n O O3 4 0.24 0.25 0.96 1.0\n", + "cif_p1": "data_SrZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 5.92\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnO2\n_chemical_formula_sum 'Sr4 Zn4 O8'\n_cell_volume 228.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.25 0.32 0.37 1.0\n Sr Sr13 1 0.75 0.68 0.63 1.0\n Sr Sr14 1 0.25 0.82 0.13 1.0\n Sr Sr15 1 0.75 0.18 0.87 1.0\n Zn Zn8 1 0.75 0.8 0.37 1.0\n Zn Zn9 1 0.75 0.3 0.13 1.0\n Zn Zn10 1 0.25 0.2 0.63 1.0\n Zn Zn11 1 0.25 0.7 0.87 1.0\n O O0 1 0.25 0.24 0.04 1.0\n O O1 1 0.75 0.76 0.96 1.0\n O O2 1 0.25 0.74 0.46 1.0\n O O3 1 0.75 0.26 0.54 1.0\n O O4 1 0.25 0.44 0.76 1.0\n O O5 1 0.75 0.06 0.26 1.0\n O O6 1 0.25 0.94 0.74 1.0\n O O7 1 0.75 0.56 0.24 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 1 4.0 2 96\nSr 2 4.0 1 96 3 -180\nZn 2 3.1 3 17 1 126\nZn 1 3.2 3 57 5 -100\nZn 1 3.1 4 17 2 -126\nZn 2 3.2 4 57 7 100\nO 6 2.0 3 76 1 94\nO 8 2.0 4 76 2 -94\nO 5 2.0 2 57 1 54\nO 7 2.0 1 57 2 -54\nO 8 2.0 7 3 4 -39\nO 6 2.1 1 54 9 -107\nO 8 2.1 2 54 13 -128\nO 6 2.0 5 3 3 39", + "mbid": "mb-log-kvrh-00503", + "atom_sequences": "Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O 3.37 5.92 11.46 90 90 90", + "crystal_text_llm": "3.4 5.9 11.5\n90 90 90\nSr\n0.25 0.32 0.37\nSr\n0.75 0.68 0.63\nSr\n0.25 0.82 0.13\nSr\n0.75 0.18 0.87\nZn\n0.75 0.80 0.37\nZn\n0.75 0.30 0.13\nZn\n0.25 0.20 0.63\nZn\n0.25 0.70 0.87\nO\n0.25 0.24 0.04\nO\n0.75 0.76 0.96\nO\n0.25 0.74 0.46\nO\n0.75 0.26 0.54\nO\n0.25 0.44 0.76\nO\n0.75 0.06 0.26\nO\n0.25 0.94 0.74\nO\n0.75 0.56 0.24", + "slices": "Sr Sr Sr Sr Zn Zn Zn Zn O O O O O O O O 0 13 - o o 0 13 o o o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 6 o o o 0 10 o o o 1 12 o o o 1 12 + o o 1 10 o o o 1 10 + o o 1 14 o o o 1 14 + o o 1 11 o o o 1 4 o o o 2 9 - o - 2 9 o o - 2 15 - o o 2 15 o o o 2 13 - + o 2 13 o + o 2 7 o o - 2 8 o + o 3 14 o - o 3 14 + - o 3 12 o o o 3 12 + o o 3 8 o o + 3 8 + o + 3 9 o - o 3 5 o o + 4 10 o o o 4 10 + o o 4 15 o o o 4 13 o + o 5 8 o o o 5 8 + o o 5 13 o o o 5 15 o o o 6 11 - o o 6 11 o o o 6 14 o - o 6 12 o o o 7 9 - o o 7 9 o o o 7 12 o o o 7 14 o o o " + }, + { + "local_env": "Fddd\nS (2a) [O]S(=O)(=O)[O]\nAg (4f) [O][Ag]([Ag])([Ag])[O].[O].[O].[O].[O]\nO (8h) O=S", + "composition": "Ag4O8S2", + "cif_symmetrized": "data_Ag2SO4\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.7\n_cell_length_b 11.43\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Ag2SO4\n_chemical_formula_sum 'Ag16 S8 O32'\n_cell_volume 814.03\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 16 0.0 0.2 0.5 1.0\n S S1 8 0.0 0.0 0.0 1.0\n O O2 32 0.1 0.17 0.32 1.0\n", + "cif_p1": "data_Ag2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 6.39\n_cell_length_c 6.86\n_cell_angle_alpha 79.32\n_cell_angle_beta 65.47\n_cell_angle_gamma 63.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SO4\n_chemical_formula_sum 'Ag4 S2 O8'\n_cell_volume 203.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag10 1 0.18 0.65 0.25 1.0\n Ag Ag11 1 0.57 0.85 0.25 1.0\n Ag Ag12 1 0.82 0.35 0.75 1.0\n Ag Ag13 1 0.43 0.15 0.75 1.0\n S S8 1 0.88 0.25 0.25 1.0\n S S9 1 0.12 0.75 0.75 1.0\n O O0 1 0.17 0.1 0.11 1.0\n O O1 1 0.88 0.4 0.39 1.0\n O O2 1 0.73 0.1 0.39 1.0\n O O3 1 0.72 0.4 0.11 1.0\n O O4 1 0.83 0.9 0.89 1.0\n O O5 1 0.12 0.6 0.61 1.0\n O O6 1 0.28 0.6 0.89 1.0\n O O7 1 0.27 0.9 0.61 1.0\n", + "zmatrix": "Ag\nAg 1 3.1\nAg 2 4.5 1 93\nAg 3 3.1 1 53 2 -180\nS 2 3.4 4 41 3 87\nS 4 3.4 2 41 1 -87\nO 1 3.8 5 84 4 -80\nO 5 1.5 3 32 2 31\nO 5 1.5 4 32 8 161\nO 5 1.5 8 108 9 121\nO 3 3.8 8 104 6 -79\nO 6 1.5 1 32 4 -31\nO 6 1.5 12 108 3 -34\nO 6 1.5 2 32 12 -161", + "mbid": "mb-log-kvrh-00505", + "atom_sequences": "Ag Ag Ag Ag S S O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag S S O O O O O O O O 5.7 6.39 6.86 79 65 63", + "crystal_text_llm": "5.7 6.4 6.9\n79 65 63\nAg\n0.18 0.65 0.25\nAg\n0.57 0.85 0.25\nAg\n0.82 0.35 0.75\nAg\n0.43 0.15 0.75\nS\n0.88 0.25 0.25\nS\n0.12 0.75 0.75\nO\n0.17 0.10 0.11\nO\n0.88 0.40 0.39\nO\n0.73 0.10 0.39\nO\n0.72 0.40 0.11\nO\n0.83 0.90 0.89\nO\n0.12 0.60 0.61\nO\n0.28 0.60 0.89\nO\n0.27 0.90 0.61", + "slices": "Ag Ag Ag Ag S S O O O O O O O O 0 7 - o o 0 11 o o o 0 8 - + o 0 12 o o - 0 9 o o o 0 6 o + o 1 9 o o o 1 6 o + o 1 13 o o o 1 7 o o o 1 10 o o - 1 8 o + o 2 10 o - o 2 12 o o o 2 9 o o + 2 13 + - o 2 7 o o o 2 11 + o o 3 13 o - o 3 6 o o + 3 11 o o o 3 8 o o o 3 10 o - o 3 12 o o o 4 8 o o o 4 9 o o o 4 6 + o o 4 7 o o o 5 11 o o o 5 10 - o o 5 12 o o o 5 13 o o o " + }, + { + "local_env": "P6/mmm\nY (1a) [Al@@]123[Al@]45[Ni]6783[Ni]39%102[Al@]21[Al@]1%11[Ni]%12%132[Al@]29[Al@@]63[Al@]38[Ni]685[Al@]54[Al@@]41[Ni]19%145[Y]7%10%126[Ni]5%1149[Al@]%132[Al@@]%145[Al@]381\nY (2d) [Al]1234[Al]567[Ni]893[Al]32[Al]2%10%11[Al]%121[Ni]145[Al]46[Al]56%13[Al]78[Ni]786[Y]6%1491[Ni]12%12[Al]29%11[Ni]3%106[Al]79[Al]3%138[Ni]45%14[Al]123\nAl (3f) [Al]123[Ni]4567[Ni]89%101[Y]1%112[Y]2%12%10[Al]%1068[Y]685[Y]534[Al]34%11[Al]%1179%10[Ni]7123[Ni]654%11[Al]%1287\nAl (6k) [Al]123[Y]456[Ni]7893[Ni]3%10%112[Y]2%121[Al]14[Ni]4%13%146[Al]6%1557[Y]58%10[Al]7832[Ni]%1214([Al]9%11%1367)[Y]%14%1558\nNi (6l) [Ni]123[Al]4567[Al]89%102[Y]2%11%121[Al]1%1334[Y]345[Y]568[Al]68%10%12[Ni]%10791[Al]1%11%133[Ni]26[Al]458%101", + "composition": "Al9Ni6Y3", + "cif_symmetrized": "data_YAl3Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 9.02\n_cell_length_b 9.02\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural YAl3Ni2\n_chemical_formula_sum 'Y3 Al9 Ni6'\n_cell_volume 287.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.33 0.67 0.5 1.0\n Y Y1 1 0.0 0.0 0.0 1.0\n Al Al2 6 0.0 0.3 0.5 1.0\n Al Al3 3 0.0 0.5 0.0 1.0\n Ni Ni4 6 0.18 0.36 0.0 1.0\n", + "cif_p1": "data_YAl3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.02\n_cell_length_b 9.02\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3Ni2\n_chemical_formula_sum 'Y3 Al9 Ni6'\n_cell_volume 287.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y15 1 0.33 0.67 0.5 1.0\n Y Y16 1 0.67 0.33 0.5 1.0\n Y Y17 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.3 0.5 1.0\n Al Al1 1 0.0 0.5 0.0 1.0\n Al Al2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.5 0.0 0.0 1.0\n Al Al4 1 0.7 0.0 0.5 1.0\n Al Al5 1 0.7 0.7 0.5 1.0\n Al Al6 1 0.3 0.0 0.5 1.0\n Al Al7 1 0.0 0.7 0.5 1.0\n Al Al8 1 0.3 0.3 0.5 1.0\n Ni Ni9 1 0.82 0.18 0.0 1.0\n Ni Ni10 1 0.82 0.64 0.0 1.0\n Ni Ni11 1 0.18 0.82 0.0 1.0\n Ni Ni12 1 0.64 0.82 0.0 1.0\n Ni Ni13 1 0.36 0.18 0.0 1.0\n Ni Ni14 1 0.18 0.36 0.0 1.0\n", + "zmatrix": "Y\nY 1 5.2\nY 1 5.6 2 62\nAl 1 3.2 3 32 2 -130\nAl 4 2.7 1 67 3 -83\nAl 1 3.3 2 38 4 -90\nAl 2 3.3 3 54 6 -115\nAl 7 2.7 2 63 6 174\nAl 6 2.7 2 63 1 49\nAl 7 2.7 2 63 3 -41\nAl 5 2.7 1 63 4 98\nAl 4 2.7 10 30 6 -33\nNi 7 2.5 8 57 2 75\nNi 6 2.5 9 57 2 -75\nNi 5 2.5 11 57 1 -75\nNi 6 2.5 9 57 14 -86\nNi 7 2.5 6 25 10 52\nNi 5 2.5 6 25 4 -52", + "mbid": "mb-log-kvrh-00513", + "atom_sequences": "Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 9.02 9.02 4.08 90 90 120", + "crystal_text_llm": "9.0 9.0 4.1\n90 90 119\nY\n0.33 0.67 0.50\nY\n0.67 0.33 0.50\nY\n0.00 0.00 0.00\nAl\n0.00 0.30 0.50\nAl\n0.00 0.50 0.00\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.00\nAl\n0.70 0.00 0.50\nAl\n0.70 0.70 0.50\nAl\n0.30 0.00 0.50\nAl\n0.00 0.70 0.50\nAl\n0.30 0.30 0.50\nNi\n0.82 0.18 0.00\nNi\n0.82 0.64 0.00\nNi\n0.18 0.82 0.00\nNi\n0.64 0.82 0.00\nNi\n0.36 0.18 0.00\nNi\n0.18 0.36 0.00", + "slices": "Y Y Y Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 0 17 o o o 0 17 o o + 0 4 o o o 0 4 o o + 0 3 o o o 0 14 o o o 0 14 o o + 0 9 o + o 0 10 o o o 0 5 o o o 0 5 o o + 0 11 o o o 0 6 o + o 0 6 o + + 0 15 o o o 0 15 o o + 0 7 o + o 0 8 o o o 1 16 o o o 1 16 o o + 1 11 o o o 1 9 o o o 1 5 o o o 1 5 o o + 1 8 o o o 1 12 o o o 1 12 o o + 1 6 o o o 1 6 o o + 1 3 + o o 1 7 o o o 1 4 + o o 1 4 + o + 1 13 o o o 1 13 o o + 1 10 + o o 2 8 - - - 2 8 - - o 2 15 - - o 2 3 o o - 2 3 o o o 2 7 - o - 2 7 - o o 2 17 o o o 2 12 - o o 2 10 o - - 2 10 o - o 2 14 o - o 2 13 - - o 2 11 o o - 2 11 o o o 2 9 o o - 2 9 o o o 2 16 o o o 3 12 - o o 3 12 - o + 3 7 - o o 3 4 o o o 3 4 o o + 3 17 o o o 3 17 o o + 3 11 o o o 4 12 - o o 4 10 o o - 4 10 o o o 4 13 - o o 4 17 o o o 4 14 o o o 5 11 o o - 5 11 o o o 5 17 o o o 5 15 o o o 5 16 o o o 5 8 o o - 5 8 o o o 5 13 o o o 6 14 o - o 6 9 o o - 6 9 o o o 6 16 o o o 6 15 o - o 6 7 o o - 6 7 o o o 6 12 o o o 7 15 o - o 7 15 o - + 7 8 o - o 7 12 o o o 7 12 o o + 8 15 o o o 8 15 o o + 8 13 o o o 8 13 o o + 8 10 + o o 9 14 o - o 9 14 o - + 9 10 o - o 9 16 o o o 9 16 o o + 9 11 o o o 10 13 - o o 10 13 - o + 10 14 o o o 10 14 o o + 11 17 o o o 11 17 o o + 11 16 o o o 11 16 o o + 12 15 o - o 12 17 + o o 13 15 o o o 13 14 + o o 14 16 o + o 16 17 o o o " + }, + { + "local_env": "C2/c\nNa (2d) [O][Na].[O].[O].[O].[O].[O]\nNa (2e) [O][Na].[O].[O].[O].[O].[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nNa (4f) [O][Na].[O].[O].[O].[O].[O]", + "composition": "Na8O12Zr4", + "cif_symmetrized": "data_Na2ZrO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.69\n_cell_length_b 9.87\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Na2ZrO3\n_chemical_formula_sum 'Na16 Zr8 O24'\n_cell_volume 621.83\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.24 0.08 1.0 1.0\n Na Na1 4 0.0 0.08 0.25 1.0\n Na Na2 4 0.25 0.25 0.5 1.0\n Zr Zr3 4 0.0 0.25 0.75 1.0\n Zr Zr4 4 0.0 0.42 0.25 1.0\n O O5 8 0.09 0.42 0.64 1.0\n O O6 8 0.15 0.1 0.64 1.0\n O O7 8 0.15 0.27 0.14 1.0\n", + "cif_p1": "data_Na2ZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.7\n_cell_length_c 11.24\n_cell_angle_alpha 85.06\n_cell_angle_beta 80.08\n_cell_angle_gamma 60.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZrO3\n_chemical_formula_sum 'Na8 Zr4 O12'\n_cell_volume 310.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.92 0.67 0.25 1.0\n Na Na1 1 0.08 0.33 0.75 1.0\n Na Na2 1 0.0 0.0 0.0 1.0\n Na Na3 1 0.5 0.0 0.5 1.0\n Na Na4 1 0.84 0.34 0.5 1.0\n Na Na5 1 0.32 0.34 0.0 1.0\n Na Na6 1 0.16 0.66 0.5 1.0\n Na Na7 1 0.68 0.66 1.0 1.0\n Zr Zr8 1 0.58 0.34 0.25 1.0\n Zr Zr9 1 0.42 0.66 0.75 1.0\n Zr Zr10 1 0.75 1.0 0.75 1.0\n Zr Zr11 1 0.25 0.0 0.25 1.0\n O O12 1 0.68 0.33 0.86 1.0\n O O13 1 0.49 0.33 0.64 1.0\n O O14 1 0.32 0.67 0.14 1.0\n O O15 1 0.51 0.67 0.36 1.0\n O O16 1 0.88 0.04 0.36 1.0\n O O17 1 0.58 0.04 0.14 1.0\n O O18 1 0.12 0.96 0.64 1.0\n O O19 1 0.42 0.96 0.86 1.0\n O O20 1 0.95 0.3 0.14 1.0\n O O21 1 0.25 0.3 0.36 1.0\n O O22 1 0.05 0.7 0.86 1.0\n O O23 1 0.75 0.7 0.64 1.0\n", + "zmatrix": "Na\nNa 1 7.5\nNa 1 8.7 2 66\nNa 2 3.3 1 47 3 45\nNa 1 3.3 4 31 2 57\nNa 3 3.3 1 20 4 177\nNa 4 3.3 2 60 5 -56\nNa 2 5.8 5 67 7 -120\nZr 1 3.3 7 45 4 46\nZr 2 3.3 5 45 8 27\nZr 10 3.3 8 60 5 -69\nZr 9 3.3 6 60 3 -1\nO 10 2.1 8 50 2 -52\nO 10 2.1 5 45 2 8\nO 9 2.1 6 50 1 52\nO 9 2.1 7 45 1 -8\nO 9 2.1 5 44 4 -62\nO 12 2.1 9 40 6 52\nO 10 2.1 7 44 14 -175\nO 11 2.1 10 40 8 -52\nO 9 2.2 1 47 17 -82\nO 9 2.2 12 41 4 -51\nO 10 2.2 2 47 19 82\nO 10 2.2 11 41 5 -2", + "mbid": "mb-log-kvrh-00515", + "atom_sequences": "Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O 5.69 5.7 11.24 85 80 60", + "crystal_text_llm": "5.7 5.7 11.2\n85 80 60\nNa\n0.92 0.67 0.25\nNa\n0.08 0.33 0.75\nNa\n0.00 0.00 0.00\nNa\n0.50 0.00 0.50\nNa\n0.84 0.34 0.50\nNa\n0.32 0.34 0.00\nNa\n0.16 0.66 0.50\nNa\n0.68 0.66 1.00\nZr\n0.58 0.34 0.25\nZr\n0.42 0.66 0.75\nZr\n0.75 1.00 0.75\nZr\n0.25 0.00 0.25\nO\n0.68 0.33 0.86\nO\n0.49 0.33 0.64\nO\n0.32 0.67 0.14\nO\n0.51 0.67 0.36\nO\n0.88 0.04 0.36\nO\n0.58 0.04 0.14\nO\n0.12 0.96 0.64\nO\n0.42 0.96 0.86\nO\n0.95 0.30 0.14\nO\n0.25 0.30 0.36\nO\n0.05 0.70 0.86\nO\n0.75 0.70 0.64", + "slices": "Na Na Na Na Na Na Na Na Zr Zr Zr Zr O O O O O O O O O O O O 0 20 o o o 0 15 o o o 0 17 o + o 0 14 + o o 0 21 + o o 0 16 o + o 1 18 o - o 1 23 - o o 1 12 - o o 1 19 o - o 1 13 o o o 1 22 o o o 2 22 o - - 2 12 - o - 2 17 - o o 2 19 o - - 2 14 o - o 2 20 - o o 3 15 o - o 3 18 o - o 3 21 o o o 3 23 o - o 3 16 o o o 3 13 o o o 4 16 o o o 4 13 o o o 4 15 o o o 4 21 + o o 4 18 + - o 4 23 o o o 5 19 o - - 5 20 - o o 5 22 o o - 5 12 o o - 5 17 o o o 5 14 o o o 6 21 o o o 6 16 - + o 6 23 - o o 6 13 o o o 6 15 o o o 6 18 o o o 7 12 o o o 7 19 o o o 7 14 o o + 7 20 o o + 7 22 + o o 7 17 o + + 8 17 o o o 8 21 o o o 8 14 o o o 8 20 o o o 8 16 o o o 8 15 o o o 9 13 o o o 9 18 o o o 9 22 o o o 9 12 o o o 9 23 o o o 9 19 o o o 10 23 o o o 10 19 o o o 10 13 o + o 10 18 + o o 10 22 + o o 10 12 o + o 11 14 o - o 11 20 - o o 11 16 - o o 11 15 o - o 11 17 o o o 11 21 o o o " + }, + { + "local_env": "Pmn2_1\nS (2a) [Cu]S([Cd])([Ge])[Cu]\nS (2a) [Cu]S([Cd])([Ge])[Cu]\nCd (2a) [S][Cd]([S])([S])[S]\nGe (2a) [S][Ge]([S])([S])[S]\nS (4b) [Cu]S([Cd])([Ge])[Cu]\nCu (4b) [S][Cu]([S])([S])[S]", + "composition": "Cd2Cu4Ge2S8", + "cif_symmetrized": "data_CdCu2GeS4\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 7.76\n_cell_length_b 6.6\n_cell_length_c 6.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural CdCu2GeS4\n_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'\n_cell_volume 325.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.16 0.01 1.0\n Cu Cu1 4 0.25 0.33 0.51 1.0\n Ge Ge2 2 0.0 0.82 0.51 1.0\n S S3 4 0.23 0.65 0.64 1.0\n S S4 2 0.0 0.16 0.6 1.0\n S S5 2 0.0 0.79 0.15 1.0\n", + "cif_p1": "data_CdCu2GeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.6\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCu2GeS4\n_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'\n_cell_volume 325.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd14 1 0.51 0.84 0.5 1.0\n Cd Cd15 1 0.01 0.16 0.0 1.0\n Cu Cu8 1 0.01 0.67 0.25 1.0\n Cu Cu9 1 0.51 0.33 0.75 1.0\n Cu Cu10 1 0.51 0.33 0.25 1.0\n Cu Cu11 1 0.01 0.67 0.75 1.0\n Ge Ge12 1 0.01 0.18 0.5 1.0\n Ge Ge13 1 0.51 0.82 0.0 1.0\n S S0 1 0.1 0.84 0.5 1.0\n S S1 1 0.6 0.16 0.0 1.0\n S S2 1 0.65 0.21 0.5 1.0\n S S3 1 0.15 0.79 0.0 1.0\n S S4 1 0.64 0.65 0.23 1.0\n S S5 1 0.64 0.65 0.77 1.0\n S S6 1 0.14 0.35 0.73 1.0\n S S7 1 0.14 0.35 0.27 1.0\n", + "zmatrix": "Cd\nCd 1 6.8\nCu 1 3.9 2 30\nCu 1 3.9 3 90 2 -55\nCu 2 3.9 3 60 4 -35\nCu 3 3.9 1 60 4 55\nGe 3 3.8 6 59 5 54\nGe 5 3.8 3 60 1 -71\nS 3 2.3 6 34 1 -42\nS 5 2.3 2 70 8 -90\nS 4 2.3 5 32 10 20\nS 8 2.3 3 33 9 -133\nS 8 2.3 5 35 1 41\nS 4 2.3 1 39 11 120\nS 7 2.3 4 34 6 -30\nS 7 2.3 5 34 3 30", + "mbid": "mb-log-kvrh-00530", + "atom_sequences": "Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S", + "atom_sequences_plusplus": "Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S 6.34 6.6 7.76 90 90 90", + "crystal_text_llm": "6.3 6.6 7.8\n90 90 90\nCd\n0.51 0.84 0.50\nCd\n0.01 0.16 0.00\nCu\n0.01 0.67 0.25\nCu\n0.51 0.33 0.75\nCu\n0.51 0.33 0.25\nCu\n0.01 0.67 0.75\nGe\n0.01 0.18 0.50\nGe\n0.51 0.82 0.00\nS\n0.10 0.84 0.50\nS\n0.60 0.16 0.00\nS\n0.65 0.21 0.50\nS\n0.15 0.79 0.00\nS\n0.64 0.65 0.23\nS\n0.64 0.65 0.77\nS\n0.14 0.35 0.73\nS\n0.14 0.35 0.27", + "slices": "Cd Cd Cu Cu Cu Cu Ge Ge S S S S S S S S 0 8 o o o 0 12 o o o 0 13 o o o 0 10 o + o 1 9 - o o 1 11 o - o 1 14 o o - 1 15 o o o 2 12 - o o 2 15 o o o 2 11 o o o 2 8 o o o 3 14 o o o 3 10 o o o 3 9 o o + 3 13 o o o 4 15 o o o 4 9 o o o 4 10 o o o 4 12 o o o 5 13 - o o 5 14 o o o 5 8 o o o 5 11 o o + 6 10 - o o 6 8 o - o 6 15 o o o 6 14 o o o 7 11 o o o 7 13 o o - 7 12 o o o 7 9 o + o " + }, + { + "local_env": "I4/mmm\nCa (1a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) Cl[Ca][Cs].[Cs][Ca][Cs].[Cs]\nCl (2e) Cl[Ca].[Cs]\nCs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "CaCl4Cs2", + "cif_symmetrized": "data_Cs2CaCl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 17.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2CaCl4\n_chemical_formula_sum 'Cs4 Ca2 Cl8'\n_cell_volume 517.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n Cl Cl2 4 0.0 0.0 0.16 1.0\n Cl Cl3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2CaCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 9.56\n_cell_angle_alpha 106.52\n_cell_angle_beta 106.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaCl4\n_chemical_formula_sum 'Cs2 Ca1 Cl4'\n_cell_volume 258.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.36 0.36 0.71 1.0\n Cs Cs1 1 0.64 0.64 0.29 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Cl Cl3 1 0.16 0.16 0.31 1.0\n Cl Cl4 1 0.84 0.84 0.69 1.0\n Cl Cl5 1 0.0 0.5 0.0 1.0\n Cl Cl6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 5.3\nCa 2 4.6 1 77\nCl 3 2.7 1 0 2 180\nCl 2 3.5 1 46 4 -180\nCl 3 2.7 2 54 4 119\nCl 3 2.7 2 54 6 122", + "mbid": "mb-log-kvrh-00534", + "atom_sequences": "Cs Cs Ca Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Ca Cl Cl Cl Cl 5.44 5.44 9.56 106 106 90", + "crystal_text_llm": "5.4 5.4 9.6\n106 106 90\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nCa\n0.00 0.00 0.00\nCl\n0.16 0.16 0.31\nCl\n0.84 0.84 0.69\nCl\n0.00 0.50 0.00\nCl\n0.50 0.00 0.00", + "slices": "Cs Cs Ca Cl Cl Cl Cl 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "P-1\nSr (2i) [N][Sr][N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N]\nZr (2i) [N][Zr]([N])([N])[N]\nN (2i) [Sr][N]1([Zr])[Sr][Sr]1\nN (2i) [Sr][Sr][N]([Zr][Sr])([Sr])[Sr]\nN (2i) [Sr][Zr]([N]1([Sr])[Sr][Sr]1)[Sr]\nN (2i) [Sr][Zr][N]1([Sr])[Sr][Sr]1.[Sr]", + "composition": "N8Sr8Zr2", + "cif_symmetrized": "data_Sr4ZrN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.5\n_cell_length_b 6.51\n_cell_length_c 9.81\n_cell_angle_alpha 80.51\n_cell_angle_beta 71.13\n_cell_angle_gamma 67.98\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr4ZrN4\n_chemical_formula_sum 'Sr8 Zr2 N8'\n_cell_volume 363.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.05 0.76 0.4 1.0\n Sr Sr1 2 0.24 0.75 0.99 1.0\n Sr Sr2 2 0.39 0.26 0.82 1.0\n Sr Sr3 2 0.48 0.73 0.57 1.0\n Zr Zr4 2 0.15 0.28 0.24 1.0\n N N5 2 0.15 0.14 0.06 1.0\n N N6 2 0.17 0.52 0.63 1.0\n N N7 2 0.3 0.02 0.38 1.0\n N N8 2 0.36 0.48 0.2 1.0\n", + "cif_p1": "data_Sr4ZrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.5\n_cell_length_c 9.81\n_cell_angle_alpha 71.13\n_cell_angle_beta 80.51\n_cell_angle_gamma 67.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4ZrN4\n_chemical_formula_sum 'Sr8 Zr2 N8'\n_cell_volume 363.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.74 0.61 0.18 1.0\n Sr Sr1 1 0.26 0.39 0.82 1.0\n Sr Sr2 1 0.75 0.24 0.99 1.0\n Sr Sr3 1 0.25 0.76 0.01 1.0\n Sr Sr4 1 0.73 0.48 0.57 1.0\n Sr Sr5 1 0.27 0.52 0.43 1.0\n Sr Sr6 1 0.24 0.95 0.6 1.0\n Sr Sr7 1 0.76 0.05 0.4 1.0\n Zr Zr8 1 0.72 0.85 0.76 1.0\n Zr Zr9 1 0.28 0.15 0.24 1.0\n N N10 1 0.98 0.7 0.62 1.0\n N N11 1 0.02 0.3 0.38 1.0\n N N12 1 0.86 0.85 0.94 1.0\n N N13 1 0.14 0.15 0.06 1.0\n N N14 1 0.52 0.64 0.8 1.0\n N N15 1 0.48 0.36 0.2 1.0\n N N16 1 0.48 0.83 0.37 1.0\n N N17 1 0.52 0.17 0.63 1.0\n", + "zmatrix": "Sr\nSr 1 6.5\nSr 2 3.5 1 92\nSr 1 3.5 2 92 3 -180\nSr 1 3.6 2 28 3 -9\nSr 5 3.5 2 61 1 0\nSr 2 3.5 5 59 6 -74\nSr 1 3.5 6 59 5 74\nZr 5 3.4 7 59 3 -56\nZr 6 3.4 8 59 4 56\nN 9 2.1 5 51 3 111\nN 10 2.1 6 51 4 -111\nN 9 2.1 11 110 3 83\nN 10 2.1 12 110 4 -83\nN 9 2.1 7 51 2 -4\nN 10 2.1 8 51 1 4\nN 5 2.7 1 47 6 -60\nN 6 2.7 2 47 5 60", + "mbid": "mb-log-kvrh-00564", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N 6.51 6.5 9.81 71 80 67", + "crystal_text_llm": "6.5 6.5 9.8\n71 80 67\nSr\n0.74 0.61 0.18\nSr\n0.26 0.39 0.82\nSr\n0.75 0.24 0.99\nSr\n0.25 0.76 0.01\nSr\n0.73 0.48 0.57\nSr\n0.27 0.52 0.43\nSr\n0.24 0.95 0.60\nSr\n0.76 0.05 0.40\nZr\n0.72 0.85 0.76\nZr\n0.28 0.15 0.24\nN\n0.98 0.70 0.62\nN\n0.02 0.30 0.38\nN\n0.86 0.85 0.94\nN\n0.14 0.15 0.06\nN\n0.52 0.64 0.80\nN\n0.48 0.36 0.20\nN\n0.48 0.83 0.37\nN\n0.52 0.17 0.63", + "slices": "Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr N N N N N N N N 0 15 o o o 0 16 o o o 0 11 + o o 0 12 o o - 1 13 o o + 1 10 - o o 1 17 o o o 1 14 o o o 2 12 o - o 2 14 o o o 2 15 o o + 2 13 + o + 3 12 - o - 3 14 o o - 3 15 o o o 3 13 o + o 4 17 o o o 4 16 o o o 4 14 o o o 4 11 + o o 4 10 o o o 5 11 o o o 5 10 - o o 5 15 o o o 5 17 o o o 5 16 o o o 6 10 - o o 6 11 o + o 6 16 o o o 6 14 o o o 6 17 o + o 7 16 o - o 7 15 o o o 7 17 o o o 7 10 o - o 7 11 + o o 8 14 o o o 8 17 o + o 8 10 o o o 8 12 o o o 9 13 o o o 9 11 o o o 9 16 o - o 9 15 o o o " + }, + { + "local_env": "Cmcm\nAg (2c) [Pr]1234[Pr]567[Si]893[Ag]3%101[Ag]1%11%129[Si]945[Ag@@]42[Si]23%11[Pr]35%10[Ag]681[Si]1%125[Ag@@]79[Pr]4231\nPr (2c) [Pr]1[Si]2[Si][Si]3[Ag@]45[Si]6[Si][Si]1[Si][Si]1[Ag@@]7([Si]([Si]2)[Ag@@]347)[Ag@@]561\nSi (2c) [Pr][Si]123[Pr@]45[Pr]673[Pr@]31[Ag@@]18[Si]9%102[Ag@@]41[Ag]569[Ag]738%10\nSi (2c) [Pr][Si]1[Pr]2[Si@]34[Si]1([Pr])([Pr])[Si]1[Pr@@]23[Pr]41", + "composition": "Ag2Pr2Si4", + "cif_symmetrized": "data_PrSi2Ag\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.29\n_cell_length_b 17.65\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural PrSi2Ag\n_chemical_formula_sum 'Pr4 Si8 Ag4'\n_cell_volume 321.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.4 0.25 1.0\n Si Si1 4 0.0 0.03 0.25 1.0\n Si Si2 4 0.0 0.16 0.25 1.0\n Ag Ag3 4 0.0 0.25 0.75 1.0\n", + "cif_p1": "data_PrSi2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.29\n_cell_length_c 9.08\n_cell_angle_alpha 103.66\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSi2Ag\n_chemical_formula_sum 'Pr2 Si4 Ag2'\n_cell_volume 160.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.4 0.81 1.0\n Pr Pr1 1 0.75 0.6 0.19 1.0\n Si Si2 1 0.25 0.03 0.07 1.0\n Si Si3 1 0.75 0.97 0.93 1.0\n Si Si4 1 0.25 0.16 0.33 1.0\n Si Si5 1 0.75 0.84 0.67 1.0\n Ag Ag6 1 0.25 0.75 0.5 1.0\n Ag Ag7 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Pr\nPr 1 6.2\nSi 2 3.2 1 81\nSi 1 3.2 2 81 3 -180\nSi 3 2.3 2 69 1 0\nSi 4 2.3 1 69 2 0\nAg 5 2.6 6 35 2 -89\nAg 6 2.6 5 35 7 180", + "mbid": "mb-log-kvrh-00572", + "atom_sequences": "Pr Pr Si Si Si Si Ag Ag", + "atom_sequences_plusplus": "Pr Pr Si Si Si Si Ag Ag 4.25 4.29 9.08 103 90 90", + "crystal_text_llm": "4.2 4.3 9.1\n103 90 90\nPr\n0.25 0.40 0.81\nPr\n0.75 0.60 0.19\nSi\n0.25 0.03 0.07\nSi\n0.75 0.97 0.93\nSi\n0.25 0.16 0.33\nSi\n0.75 0.84 0.67\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50", + "slices": "Pr Pr Si Si Si Si Ag Ag 0 7 - o o 0 7 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o - o 0 6 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 6 o o o 1 6 + o o 1 3 o - - 1 3 o o - 1 7 o o o 1 7 o + o 2 3 - - - 2 3 o - - 2 4 o o o 3 5 o o o 4 7 - o o 4 7 o o o 4 6 o - o 4 6 o o o 5 6 o o o 5 6 + o o 5 7 o o o 5 7 o + o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "C2/m\nTa (2g) [O][Ta]([O])([O])([O])([O])[O]\nRb (2h) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nO (2i) O=[Ta]\nRb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nTa (2i) [O][Ta]([O])([O])([O])([O])[O]\nO (2i) [Ta]1O[Ta]O[Ta]O1.[Rb]\nO (4j) [Ta]O[Ta]\nO (4j) [Ta]O[Ta]", + "composition": "O12Rb4Ta4", + "cif_symmetrized": "data_RbTaO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.72\n_cell_length_b 8.59\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb8 Ta8 O24'\n_cell_volume 688.78\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.24 0.5 1.0\n Rb Rb1 4 0.16 0.5 0.24 1.0\n Ta Ta2 4 0.0 0.19 0.0 1.0\n Ta Ta3 4 0.24 0.5 0.8 1.0\n O O4 8 0.11 0.34 0.9 1.0\n O O5 8 0.12 0.17 0.21 1.0\n O O6 4 0.12 0.0 0.95 1.0\n O O7 4 0.17 0.5 0.59 1.0\n", + "cif_p1": "data_RbTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 8.27\n_cell_angle_alpha 86.45\n_cell_angle_beta 86.45\n_cell_angle_gamma 82.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb4 Ta4 O12'\n_cell_volume 344.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.66 0.66 0.76 1.0\n Rb Rb13 1 0.34 0.34 0.24 1.0\n Rb Rb14 1 0.24 0.76 0.5 1.0\n Rb Rb15 1 0.76 0.24 0.5 1.0\n Ta Ta16 1 0.19 0.81 0.0 1.0\n Ta Ta17 1 0.81 0.19 0.0 1.0\n Ta Ta18 1 0.74 0.74 0.2 1.0\n Ta Ta19 1 0.26 0.26 0.8 1.0\n O O0 1 0.12 0.12 0.05 1.0\n O O1 1 0.88 0.88 0.95 1.0\n O O2 1 0.77 0.45 0.1 1.0\n O O3 1 0.55 0.23 0.9 1.0\n O O4 1 0.23 0.55 0.9 1.0\n O O5 1 0.45 0.77 0.1 1.0\n O O6 1 0.33 0.33 0.59 1.0\n O O7 1 0.67 0.67 0.41 1.0\n O O8 1 0.29 0.95 0.79 1.0\n O O9 1 0.05 0.71 0.21 1.0\n O O10 1 0.71 0.05 0.21 1.0\n O O11 1 0.95 0.29 0.79 1.0\n", + "zmatrix": "Rb\nRb 1 5.6\nRb 1 3.6 2 39\nRb 2 3.6 1 39 3 -180\nTa 2 3.6 3 70 4 -136\nTa 2 3.6 4 70 5 82\nTa 2 3.9 5 64 6 57\nTa 1 3.9 3 64 4 -67\nO 2 2.7 5 91 6 -91\nO 1 2.7 3 138 4 156\nO 6 1.9 7 2 2 -50\nO 8 2.0 1 53 4 78\nO 8 2.0 12 85 1 -47\nO 5 1.9 7 2 11 98\nO 8 1.8 3 41 4 -37\nO 7 1.8 4 41 3 37\nO 13 2.8 3 51 1 68\nO 5 2.0 14 90 3 -18\nO 6 2.0 11 90 4 18\nO 12 2.8 4 51 1 -68", + "mbid": "mb-log-kvrh-00590", + "atom_sequences": "Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O 6.49 6.49 8.27 86 86 82", + "crystal_text_llm": "6.5 6.5 8.3\n86 86 82\nRb\n0.66 0.66 0.76\nRb\n0.34 0.34 0.24\nRb\n0.24 0.76 0.50\nRb\n0.76 0.24 0.50\nTa\n0.19 0.81 0.00\nTa\n0.81 0.19 0.00\nTa\n0.74 0.74 0.20\nTa\n0.26 0.26 0.80\nO\n0.12 0.12 0.05\nO\n0.88 0.88 0.95\nO\n0.77 0.45 0.10\nO\n0.55 0.23 0.90\nO\n0.23 0.55 0.90\nO\n0.45 0.77 0.10\nO\n0.33 0.33 0.59\nO\n0.67 0.67 0.41\nO\n0.29 0.95 0.79\nO\n0.05 0.71 0.21\nO\n0.71 0.05 0.21\nO\n0.95 0.29 0.79", + "slices": "Rb Rb Rb Rb Ta Ta Ta Ta O O O O O O O O O O O O 0 12 o o o 0 11 o o o 0 13 o o + 0 16 o o o 0 10 o o + 0 19 o o o 0 15 o o o 0 9 o o o 1 8 o o o 1 14 o o o 1 17 o o o 1 12 o o - 1 18 o o o 1 11 o o - 1 13 o o o 1 10 o o o 2 17 o o o 2 15 o o o 2 14 o o o 2 16 o o o 3 18 o o o 3 15 o o o 3 14 o o o 3 19 o o o 4 17 o o o 4 9 - o - 4 8 o + o 4 12 o o - 4 13 o o o 4 16 o o - 5 18 o o o 5 11 o o - 5 10 o o o 5 9 o - - 5 8 + o o 5 19 o o - 6 10 o o o 6 15 o o o 6 13 o o o 6 17 + o o 6 18 o + o 6 9 o o - 7 16 o - o 7 19 - o o 7 11 o o o 7 14 o o o 7 12 o o o 7 8 o o + 8 9 - - - 8 19 - o - 8 16 o - - 9 18 o + + 9 17 + o + " + }, + { + "local_env": "P2_1/c\nMo (2d) [Mo]12[Si]345[Mo]6[Si]782[Mo]29%105[Si]5%111[Y]14[Y]43[Si]362[Y]28[Y]7%11[Si]6%102[Mo]5[Si]914[Mo]36\nY (4e) [Mo]12[Si]3[Y]4[Mo@]53[Si@@]36[Y]789%10[Si]1[Si@@]27[Mo]3[Si]%10[Mo]([Si]48)[Si@@]569\nSi (4e) [Mo]12[Y@]34[Y]5[Mo]678[Mo]9%101[Si]1%1126[Mo]263[Y]491[Y]7%102[Si]58%116\nMo (4e) [Si][Mo]1234[Si][Mo]5[Si]1[Si]2[Y]1[Si]3[Si@@]451\nSi (4e) [Y]12[Mo]345[Y]678[Mo@]93[Si]3%10%115[Si]5%121[Mo]123[Y]7%12([Mo]46%105)[Mo]89%111", + "composition": "Mo6Si8Y4", + "cif_symmetrized": "data_Y2Si4Mo3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.87\n_cell_length_b 6.94\n_cell_length_c 6.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Y2Si4Mo3\n_chemical_formula_sum 'Y4 Si8 Mo6'\n_cell_volume 304.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.19 0.67 0.56 1.0\n Si Si1 4 0.09 0.04 0.37 1.0\n Si Si2 4 0.5 0.13 0.13 1.0\n Mo Mo3 4 0.25 0.16 0.75 1.0\n Mo Mo4 2 0.5 0.0 0.5 1.0\n", + "cif_p1": "data_Y2Si4Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76\n_cell_length_b 6.87\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Si4Mo3\n_chemical_formula_sum 'Y4 Si8 Mo6'\n_cell_volume 304.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y8 1 0.06 0.19 0.83 1.0\n Y Y9 1 0.56 0.19 0.67 1.0\n Y Y10 1 0.94 0.81 0.17 1.0\n Y Y11 1 0.44 0.81 0.33 1.0\n Si Si0 1 0.87 0.09 0.46 1.0\n Si Si1 1 0.37 0.5 0.63 1.0\n Si Si2 1 0.13 0.5 0.13 1.0\n Si Si3 1 0.63 0.91 0.96 1.0\n Si Si4 1 0.87 0.5 0.87 1.0\n Si Si5 1 0.63 0.5 0.37 1.0\n Si Si6 1 0.37 0.09 0.04 1.0\n Si Si7 1 0.13 0.91 0.54 1.0\n Mo Mo12 1 0.75 0.25 0.16 1.0\n Mo Mo13 1 0.75 0.75 0.66 1.0\n Mo Mo14 1 0.25 0.75 0.84 1.0\n Mo Mo15 1 0.25 0.25 0.34 1.0\n Mo Mo16 1 0.0 0.5 0.5 1.0\n Mo Mo17 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.6\nY 2 5.4 1 114\nY 3 3.6 2 66 1 0\nSi 2 2.8 3 70 1 159\nSi 1 2.8 2 52 4 -13\nSi 4 2.8 6 84 3 108\nSi 6 3.6 4 88 2 111\nSi 2 2.8 8 43 6 160\nSi 6 2.5 3 25 4 127\nSi 10 3.6 7 61 5 20\nSi 4 2.8 6 81 7 92\nMo 10 2.5 5 44 11 -41\nMo 9 2.5 8 44 6 55\nMo 6 2.5 12 44 8 41\nMo 7 2.5 11 44 10 -55\nMo 6 2.7 12 46 7 -51\nMo 7 2.7 11 46 10 58", + "mbid": "mb-log-kvrh-00595", + "atom_sequences": "Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo 6.76 6.87 6.94 90 90 108", + "crystal_text_llm": "6.8 6.9 6.9\n90 90 108\nY\n0.06 0.19 0.83\nY\n0.56 0.19 0.67\nY\n0.94 0.81 0.17\nY\n0.44 0.81 0.33\nSi\n0.87 0.09 0.46\nSi\n0.37 0.50 0.63\nSi\n0.13 0.50 0.13\nSi\n0.63 0.91 0.96\nSi\n0.87 0.50 0.87\nSi\n0.63 0.50 0.37\nSi\n0.37 0.09 0.04\nSi\n0.13 0.91 0.54\nMo\n0.75 0.25 0.16\nMo\n0.75 0.75 0.66\nMo\n0.25 0.75 0.84\nMo\n0.25 0.25 0.34\nMo\n0.00 0.50 0.50\nMo\n0.50 0.50 0.00", + "slices": "Y Y Y Y Si Si Si Si Si Si Si Si Mo Mo Mo Mo Mo Mo 0 4 - o o 0 13 - - o 0 7 - - o 0 16 o o o 0 6 o o + 0 12 - o + 0 8 - o o 0 11 o - o 0 10 o o + 0 2 - - + 0 5 o o o 0 17 o o + 1 11 o - o 1 10 o o + 1 14 o - o 1 15 o o o 1 9 o o o 1 5 o o o 1 17 o o + 1 4 o o o 1 3 o - o 1 7 o - o 1 16 + o o 1 8 o o o 2 17 o o o 2 9 o o o 2 7 o o - 2 4 o + o 2 6 + o o 2 14 + o - 2 8 o o - 2 16 + o o 2 10 + + o 2 15 + + o 2 11 + o o 3 6 o o o 3 16 o o o 3 10 o + o 3 11 o o o 3 17 o o o 3 13 o o o 3 9 o o o 3 5 o o o 3 12 o + o 3 7 o o - 3 4 o + o 4 13 o - o 4 12 o o o 4 16 + o o 4 11 + - o 4 15 + o o 5 16 o o o 5 15 o o o 5 14 o o o 5 9 o o o 5 17 o o + 5 13 o o o 6 12 - o o 6 8 - o - 6 16 o o o 6 15 o o o 6 17 o o o 6 14 o o - 7 14 o o o 7 10 o + + 7 13 o o o 7 17 o o + 7 12 o + + 8 17 o o + 8 12 o o + 8 13 o o o 8 16 + o o 8 14 + o o 9 15 o o o 9 17 o o o 9 12 o o o 9 16 + o o 9 13 o o o 10 14 o - - 10 17 o o o 10 15 o o o 10 12 o o o 11 13 - o o 11 16 o o o 11 14 o o o 11 15 o + o 12 17 o o o 12 16 + o o 13 17 o o + 13 16 + o o 14 16 o o o 14 17 o o + 15 16 o o o 15 17 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Ni]1[Th]2[Th@@]34[Si]562[Si]271([Th][Si]37([Th]2)[Th]46)[Th]5\nTh (2c) [Si]1[Ni]2[Si]3[Si][Si]4[Ni]1[Si]1[Th]5634[Si]2[Ni]2[Si]6[Si][Si]5[Ni]1[Si]2\nNi (2c) [Th]12[Si]3[Th@]45[Si]672[Ni]283[Si]1[Th@@]16[Th]47([Si]52)[Si]81\nSi (2c) [Th][Si]123([Th])[Ni][Th@]45[Ni]2[Th@]5([Ni]1)[Ni]34", + "composition": "Ni2Si4Th2", + "cif_symmetrized": "data_ThSi2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.15\n_cell_length_b 16.35\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ThSi2Ni\n_chemical_formula_sum 'Th4 Si8 Ni4'\n_cell_volume 279.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.39 0.25 1.0\n Si Si1 4 0.0 0.04 0.25 1.0\n Si Si2 4 0.0 0.25 0.75 1.0\n Ni Ni3 4 0.0 0.18 0.25 1.0\n", + "cif_p1": "data_ThSi2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.15\n_cell_length_c 8.43\n_cell_angle_alpha 104.25\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSi2Ni\n_chemical_formula_sum 'Th2 Si4 Ni2'\n_cell_volume 139.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.25 0.39 0.79 1.0\n Th Th1 1 0.75 0.61 0.21 1.0\n Si Si2 1 0.25 0.04 0.08 1.0\n Si Si3 1 0.75 0.96 0.92 1.0\n Si Si4 1 0.25 0.75 0.5 1.0\n Si Si5 1 0.75 0.25 0.5 1.0\n Ni Ni6 1 0.25 0.18 0.36 1.0\n Ni Ni7 1 0.75 0.82 0.64 1.0\n", + "zmatrix": "Th\nTh 1 5.6\nSi 2 3.1 1 79\nSi 1 3.1 2 79 3 -180\nSi 2 3.1 1 28 3 90\nSi 5 2.9 1 62 2 0\nNi 3 2.3 6 31 5 -50\nNi 4 2.3 5 31 6 50", + "mbid": "mb-log-kvrh-00606", + "atom_sequences": "Th Th Si Si Si Si Ni Ni", + "atom_sequences_plusplus": "Th Th Si Si Si Si Ni Ni 4.12 4.15 8.43 104 90 90", + "crystal_text_llm": "4.1 4.2 8.4\n104 90 90\nTh\n0.25 0.39 0.79\nTh\n0.75 0.61 0.21\nSi\n0.25 0.04 0.08\nSi\n0.75 0.96 0.92\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50\nNi\n0.25 0.18 0.36\nNi\n0.75 0.82 0.64", + "slices": "Th Th Si Si Si Si Ni Ni 0 5 - o o 0 5 o o o 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 6 o o o 0 4 o - o 0 4 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 4 o o o 1 4 + o o 1 3 o - - 1 3 o o - 1 5 o o o 1 5 o + o 1 7 o o o 2 3 - - - 2 3 o - - 2 6 o o o 3 7 o o o 4 7 - o o 4 7 o o o 4 6 o o o 4 6 o + o 5 6 o o o 5 6 + o o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "Pnma\nPb (4c) [Ca][Mg][Pb]1([Mg][Ca])[Mg][Ca][Mg]1.[Ca].[Ca]\nCa (4c) [Ca][Pb]1[Mg][Pb]2[Mg][Pb]3[Mg][Pb@@]4([Mg]1)[Ca][Pb@]([Mg]2)([Ca]4)[Mg]3\nMg (4c) [Mg]1[Pb@]23[Ca][Pb@]41[Mg][Pb@@]1([Mg]2)[Ca][Pb@@]([Ca]3)([Ca]4)[Ca]1.[Ca]", + "composition": "Ca4Mg4Pb4", + "cif_symmetrized": "data_CaMgPb\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.97\n_cell_length_b 4.77\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaMgPb\n_chemical_formula_sum 'Ca4 Mg4 Pb4'\n_cell_volume 339.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.02 0.25 0.82 1.0\n Mg Mg1 4 0.14 0.25 0.44 1.0\n Pb Pb2 4 0.24 0.75 0.62 1.0\n", + "cif_p1": "data_CaMgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 4.77\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgPb\n_chemical_formula_sum 'Ca4 Mg4 Pb4'\n_cell_volume 339.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.98 0.75 0.18 1.0\n Ca Ca1 1 0.48 0.75 0.32 1.0\n Ca Ca2 1 0.52 0.25 0.68 1.0\n Ca Ca3 1 0.02 0.25 0.82 1.0\n Mg Mg4 1 0.64 0.25 0.06 1.0\n Mg Mg5 1 0.14 0.25 0.44 1.0\n Mg Mg6 1 0.86 0.75 0.56 1.0\n Mg Mg7 1 0.36 0.75 0.94 1.0\n Pb Pb8 1 0.26 0.25 0.12 1.0\n Pb Pb9 1 0.76 0.25 0.38 1.0\n Pb Pb10 1 0.24 0.75 0.62 1.0\n Pb Pb11 1 0.74 0.75 0.88 1.0\n", + "zmatrix": "Ca\nCa 1 4.2\nCa 2 4.1 1 99\nCa 3 4.2 2 99 1 180\nMg 2 3.5 1 58 3 -91\nMg 4 3.5 3 57 2 36\nMg 1 3.5 2 57 3 -36\nMg 3 3.5 4 58 7 44\nPb 6 3.0 5 31 2 111\nPb 7 3.0 5 27 3 48\nPb 6 3.0 8 27 2 -48\nPb 7 3.0 8 31 3 -111", + "mbid": "mb-log-kvrh-00611", + "atom_sequences": "Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb", + "atom_sequences_plusplus": "Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb 7.97 4.77 8.95 90 90 90", + "crystal_text_llm": "8.0 4.8 8.9\n90 90 90\nCa\n0.98 0.75 0.18\nCa\n0.48 0.75 0.32\nCa\n0.52 0.25 0.68\nCa\n0.02 0.25 0.82\nMg\n0.64 0.25 0.06\nMg\n0.14 0.25 0.44\nMg\n0.86 0.75 0.56\nMg\n0.36 0.75 0.94\nPb\n0.26 0.25 0.12\nPb\n0.76 0.25 0.38\nPb\n0.24 0.75 0.62\nPb\n0.74 0.75 0.88", + "slices": "Ca Ca Ca Ca Mg Mg Mg Mg Pb Pb Pb Pb 0 4 o o o 0 4 o + o 0 9 o o o 0 9 o + o 0 11 o o - 0 6 o o o 0 8 + o o 0 8 + + o 0 3 + o - 0 3 + + - 0 5 + o o 0 5 + + o 0 7 + o - 1 8 o o o 1 8 o + o 1 5 o o o 1 5 o + o 1 7 o o - 1 10 o o o 1 4 o o o 1 4 o + o 1 9 o o o 1 9 o + o 1 2 o o o 1 2 o + o 1 6 o o o 2 10 o - o 2 10 o o o 2 7 o - o 2 7 o o o 2 5 o o o 2 6 o - o 2 6 o o o 2 11 o - o 2 11 o o o 2 9 o o o 2 4 o o + 3 6 - - o 3 6 - o o 3 11 - - o 3 11 - o o 3 4 - o + 3 10 o - o 3 10 o o o 3 7 o - o 3 7 o o o 3 5 o o o 3 8 o o + 4 7 o - - 4 7 o o - 4 8 o o o 4 11 o - - 4 11 o o - 4 9 o o o 5 6 - - o 5 6 - o o 5 9 - o o 5 10 o - o 5 10 o o o 5 8 o o o 6 9 o o o 6 9 o + o 6 11 o o o 6 10 + o o 7 8 o o + 7 8 o + + 7 10 o o o 7 11 o o o " + }, + { + "local_env": "P4/mbm\nLi (2a) [Li][Si]123[Rh]4[Rh]1[Si@@]14[Rh]4[Rh]1[Si@@]14[Rh@@]4([Si@@]5([Rh]2[Rh]35)[Rh@]14[Li])[Li]\nSi (4g) [Li][Rh]123[Si]4[Rh]53([Si]3672[Rh@]21[Si]([Rh@]562)[Rh]7[Rh]43)[Li]\nRh (4h) [Li][Si]1[Rh]2[Si][Rh]341([Si]2[Li])[Si][Rh]([Si]3[Li])[Si]4[Li]", + "composition": "Li2Rh4Si4", + "cif_symmetrized": "data_Li(SiRh)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 2.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Li(SiRh)2\n_chemical_formula_sum 'Li2 Si4 Rh4'\n_cell_volume 137.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.15 0.35 0.0 1.0\n Rh Rh2 4 0.15 0.65 0.5 1.0\n", + "cif_p1": "data_Li(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 2.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(SiRh)2\n_chemical_formula_sum 'Li2 Si4 Rh4'\n_cell_volume 137.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Si Si2 1 0.65 0.15 0.0 1.0\n Si Si3 1 0.15 0.35 0.0 1.0\n Si Si4 1 0.85 0.65 0.0 1.0\n Si Si5 1 0.35 0.85 0.0 1.0\n Rh Rh6 1 0.35 0.15 0.5 1.0\n Rh Rh7 1 0.85 0.35 0.5 1.0\n Rh Rh8 1 0.15 0.65 0.5 1.0\n Rh Rh9 1 0.65 0.85 0.5 1.0\n", + "zmatrix": "Li\nLi 1 5.0\nSi 2 2.7 1 67\nSi 1 2.7 2 23 3 180\nSi 2 2.7 3 90 4 -180\nSi 2 2.7 4 90 5 180\nRh 4 2.5 3 40 2 -119\nRh 3 2.5 5 40 2 -119\nRh 6 2.5 4 40 2 -119\nRh 5 2.5 6 40 2 -119", + "mbid": "mb-log-kvrh-00633", + "atom_sequences": "Li Li Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Li Li Si Si Si Si Rh Rh Rh Rh 7.04 7.04 2.77 90 90 90", + "crystal_text_llm": "7.0 7.0 2.8\n90 90 90\nLi\n0.00 0.00 0.00\nLi\n0.50 0.50 0.00\nSi\n0.65 0.15 0.00\nSi\n0.15 0.35 0.00\nSi\n0.85 0.65 0.00\nSi\n0.35 0.85 0.00\nRh\n0.35 0.15 0.50\nRh\n0.85 0.35 0.50\nRh\n0.15 0.65 0.50\nRh\n0.65 0.85 0.50", + "slices": "Li Li Si Si Si Si Rh Rh Rh Rh 0 9 - - - 0 9 - - o 0 4 - - o 0 7 - o - 0 7 - o o 0 2 - o o 0 8 o - - 0 8 o - o 0 5 o - o 0 6 o o - 0 6 o o o 0 0 o o + 0 3 o o o 1 6 o o - 1 6 o o o 1 3 o o o 1 8 o o - 1 8 o o o 1 5 o o o 1 7 o o - 1 7 o o o 1 2 o o o 1 9 o o - 1 9 o o o 1 1 o o + 1 4 o o o 2 5 o - o 2 6 o o - 2 6 o o o 2 9 o - - 2 9 o - o 2 7 o o - 2 7 o o o 2 2 o o + 3 7 - o - 3 7 - o o 3 4 - o o 3 6 o o - 3 6 o o o 3 8 o o - 3 8 o o o 3 3 o o + 4 7 o o - 4 7 o o o 4 9 o o - 4 9 o o o 4 8 + o - 4 8 + o o 4 4 o o + 5 8 o o - 5 8 o o o 5 6 o + - 5 6 o + o 5 9 o o - 5 9 o o o 5 5 o o + 6 9 o - o 6 6 o o + 7 7 o o + 7 8 + o o 8 8 o o + 9 9 o o + " + }, + { + "local_env": "I-4\nIn (1a) [S][In]([S])[S].[S]\nP (1c) [S][P]([S])([S])[S]\nS (4g) [P]S[In]", + "composition": "InPS4", + "cif_symmetrized": "data_InPS4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 9.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural InPS4\n_chemical_formula_sum 'In2 P2 S8'\n_cell_volume 308.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.0 0.0 1.0\n P P1 2 0.0 0.5 0.25 1.0\n S S2 8 0.19 0.27 0.37 1.0\n", + "cif_p1": "data_InPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 6.18\n_cell_angle_alpha 117.86\n_cell_angle_beta 117.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPS4\n_chemical_formula_sum 'In1 P1 S4'\n_cell_volume 154.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In5 1 0.0 0.0 0.0 1.0\n P P0 1 0.75 0.25 0.5 1.0\n S S1 1 0.44 0.36 0.26 1.0\n S S2 1 0.83 0.9 0.26 1.0\n S S3 1 0.1 0.56 0.74 1.0\n S S4 1 0.64 0.17 0.74 1.0\n", + "zmatrix": "In\nP 1 3.7\nS 2 2.1 1 41\nS 3 3.8 2 102 1 -164\nS 1 3.9 3 73 2 92\nS 2 2.1 3 106 5 19", + "mbid": "mb-log-kvrh-00636", + "atom_sequences": "In P S S S S", + "atom_sequences_plusplus": "In P S S S S 5.77 5.77 6.18 117 117 90", + "crystal_text_llm": "5.8 5.8 6.2\n117 117 89\nIn\n0.00 0.00 0.00\nP\n0.75 0.25 0.50\nS\n0.44 0.36 0.26\nS\n0.83 0.90 0.26\nS\n0.10 0.56 0.74\nS\n0.64 0.17 0.74", + "slices": "In P S S S S 0 3 - - o 0 5 - o - 0 4 o - - 0 2 o o o 1 5 o o o 1 2 o o o 1 3 o - o 1 4 + o o " + }, + { + "local_env": "P4/mmm\nCo (2a) [Co@]123[Pt@]45[Pt]673[Co@@]38[Pt@@]91[Pt]1%102[Co@]24[Pt]4%115[Co]5%1261[Pt]139[Pt]%1025[Co@]%111[Pt]784%12\nPt (2d) [Co]1234[Co]567[Pt@@]83[Co]39%10[Pt@@]%112[Co@@]21[Co@]16[Pt@]67[Co]78%10[Pt]8453[Co]39%11[Pt@]21[Co]6783", + "composition": "Co2Pt2", + "cif_symmetrized": "data_CoPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.7\n_cell_length_b 2.7\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CoPt\n_chemical_formula_sum 'Co1 Pt1'\n_cell_volume 27.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CoPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPt\n_chemical_formula_sum 'Co2 Pt2'\n_cell_volume 54.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nPt 1 2.7 2 60\nPt 1 2.7 2 60 3 -72", + "mbid": "mb-log-kvrh-00638", + "atom_sequences": "Co Co Pt Pt", + "atom_sequences_plusplus": "Co Co Pt Pt 3.73 3.82 3.82 90 90 90", + "crystal_text_llm": "3.7 3.8 3.8\n90 90 90\nCo\n0.00 0.00 0.00\nCo\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", + "slices": "Co Pt 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "I4/mmm\nEu (1a) P12[Rh@]34[Rh@@]52[P@]26[Eu@]78[P@@]91[Rh@@]1%10[Rh@]%119[P@@]97P3[Rh@@]34[Rh@]52[P@]83P2[Rh@@]%10(P61)[Rh@@]%1192\nRh (2d) [Rh]123[Eu]456P783[Eu]394P4%106[Rh]6%115P5%122[Eu]2%131[Eu]165P5%13([Rh]732[Rh]84%11%125)[Rh]9%101\nP (2e) [Rh]1[Rh][Rh][Rh]1.[Eu]P(P([Eu])[Eu])[Eu]", + "composition": "EuP2Rh2", + "cif_symmetrized": "data_Eu(PRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu(PRh)2\n_chemical_formula_sum 'Eu2 P4 Rh4'\n_cell_volume 163.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Eu(PRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.75\n_cell_angle_alpha 110.61\n_cell_angle_beta 110.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(PRh)2\n_chemical_formula_sum 'Eu1 P2 Rh2'\n_cell_volume 81.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n P P0 1 0.62 0.62 0.23 1.0\n P P1 1 0.38 0.38 0.77 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Eu\nP 1 3.1\nP 1 3.8 2 68\nRh 3 2.4 2 36 1 -90\nRh 2 2.4 3 36 4 180", + "mbid": "mb-log-kvrh-00644", + "atom_sequences": "Eu P P Rh Rh", + "atom_sequences_plusplus": "Eu P P Rh Rh 4.05 4.05 5.75 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nEu\n0.00 0.00 0.00\nP\n0.62 0.62 0.23\nP\n0.38 0.38 0.77\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Eu P P Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "C2/m\nC (1a) [Ce]C1([Ce])[Re]2[Ce][Re]1[Ce]2\nCe (2i) [C][Ce]12([C])([Si])[Si]3[Si][Re][Si]1[Si]2[Re]3\nRe (2i) [C][Re]([Si])([Si])[Si]\nSi (2i) [Ce][Si]1234[Ce][Si]563[Ce@@]37[Re]1[Re]143[Re@@]32[Ce]5[Ce]6713", + "composition": "CCe2Re2Si2", + "cif_symmetrized": "data_Ce2Re2Si2C\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.05\n_cell_length_b 4.11\n_cell_length_c 7.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 128.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ce2Re2Si2C\n_chemical_formula_sum 'Ce4 Re4 Si4 C2'\n_cell_volume 250.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.07 0.5 0.3 1.0\n Si Si1 4 0.14 0.0 0.69 1.0\n Re Re2 4 0.21 0.0 0.09 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ce2Re2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 5.89\n_cell_length_c 6.0\n_cell_angle_alpha 72.25\n_cell_angle_beta 70.0\n_cell_angle_gamma 69.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2Re2Si2C\n_chemical_formula_sum 'Ce2 Re2 Si2 C1'\n_cell_volume 125.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.43 0.84 0.3 1.0\n Ce Ce1 1 0.57 0.16 0.7 1.0\n Re Re2 1 0.79 0.32 0.09 1.0\n Re Re3 1 0.21 0.68 0.91 1.0\n Si Si4 1 0.86 0.6 0.69 1.0\n Si Si5 1 0.14 0.4 0.31 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 4.0\nRe 1 3.3 2 54\nRe 2 3.3 1 54 3 -180\nSi 4 2.5 1 62 2 70\nSi 3 2.5 2 62 1 -70\nC 6 3.7 3 92 2 -120", + "mbid": "mb-log-kvrh-00645", + "atom_sequences": "Ce Ce Re Re Si Si C", + "atom_sequences_plusplus": "Ce Ce Re Re Si Si C 4.11 5.89 6.0 72 70 69", + "crystal_text_llm": "4.1 5.9 6.0\n72 69 69\nCe\n0.43 0.84 0.30\nCe\n0.57 0.16 0.70\nRe\n0.79 0.32 0.09\nRe\n0.21 0.68 0.91\nSi\n0.86 0.60 0.69\nSi\n0.14 0.40 0.31\nC\n0.00 0.00 0.00", + "slices": "Ce Ce Re Re Si Si C 0 5 o o o 0 5 o + o 0 5 + o o 0 3 o o - 0 3 o o o 0 3 + o - 0 4 - o o 0 4 o o o 0 6 o + o 0 6 + + o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 o + - 1 3 o - o 1 3 o o o 1 3 + - o 1 6 o o + 1 6 + o + 1 5 o o o 1 5 + o o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o o 1 2 o o + 2 6 + o o 2 4 o o - 2 5 + o o 2 5 o o o 3 5 o o + 3 6 o + + 3 4 o o o 3 4 - o o 4 5 + o o " + }, + { + "local_env": "R-3m\nMn (1a) [S][Mn]([S])([S])([S])([S])[S]\nS (2c) [Mn][S]([Mn])[Mn]", + "composition": "MnS2", + "cif_symmetrized": "data_MnS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 22.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn3 S6'\n_cell_volume 214.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.0 0.0 1.0\n S S1 6 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_MnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.59\n_cell_length_b 7.59\n_cell_length_c 7.59\n_cell_angle_alpha 25.51\n_cell_angle_beta 25.51\n_cell_angle_gamma 25.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn1 S2'\n_cell_volume 71.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n S S1 1 0.61 0.61 0.61 1.0\n S S2 1 0.39 0.39 0.39 1.0\n", + "zmatrix": "Mn\nS 1 13.4\nS 2 4.7 1 0", + "mbid": "mb-log-kvrh-00647", + "atom_sequences": "Mn S S", + "atom_sequences_plusplus": "Mn S S 7.59 7.59 7.59 25 25 25", + "crystal_text_llm": "7.6 7.6 7.6\n25 25 25\nMn\n0.00 0.00 0.00\nS\n0.61 0.61 0.61\nS\n0.39 0.39 0.39", + "slices": "Mn S S 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - " + }, + { + "local_env": "Pnnm\nNi (2a) [Sb][Ni]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Ni][Sb]([Ni])[Ni].[Sb]", + "composition": "Ni2Sb4", + "cif_symmetrized": "data_NiSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.35\n_cell_length_b 6.31\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural NiSb2\n_chemical_formula_sum 'Ni2 Sb4'\n_cell_volume 128.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Sb Sb1 4 0.22 0.36 0.0 1.0\n", + "cif_p1": "data_NiSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 5.35\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSb2\n_chemical_formula_sum 'Ni2 Sb4'\n_cell_volume 128.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.51 0.5 0.5 1.0\n Ni Ni1 1 0.01 0.0 0.0 1.0\n Sb Sb2 1 0.51 0.72 0.14 1.0\n Sb Sb3 1 0.51 0.28 0.86 1.0\n Sb Sb4 1 0.01 0.78 0.64 1.0\n Sb Sb5 1 0.01 0.22 0.36 1.0\n", + "zmatrix": "Ni\nNi 1 4.6\nSb 1 2.6 2 69\nSb 1 2.6 3 180 2 -64\nSb 1 2.6 4 88 3 43\nSb 2 2.6 1 28 5 -43", + "mbid": "mb-log-kvrh-00669", + "atom_sequences": "Ni Ni Sb Sb Sb Sb", + "atom_sequences_plusplus": "Ni Ni Sb Sb Sb Sb 3.8 5.35 6.31 90 90 90", + "crystal_text_llm": "3.8 5.4 6.3\n90 90 90\nNi\n0.51 0.50 0.50\nNi\n0.01 0.00 0.00\nSb\n0.51 0.72 0.14\nSb\n0.51 0.28 0.86\nSb\n0.01 0.78 0.64\nSb\n0.01 0.22 0.36", + "slices": "Ni Ni Sb Sb Sb Sb 0 5 o o o 0 5 + o o 0 3 o o o 0 2 o o o 0 4 o o o 0 4 + o o 1 4 o - - 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 5 o o o 2 3 o o - 4 5 o + o " + }, + { + "local_env": "P6/mmm\nNd (1a) [Nd]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Nd]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Nd]%10%1714[Ni]9%13%15%16\nNd (1b) [Nd]12[Ni]3456[B@@]78[Ni]9%10%115[B@]53[Ni]3%12%134[Ni]4%14%151[Ni]1%16%172[B@@]24[Ni]4%18%19%15[B@@]3%14[Ni]%105%12%18[Nd]35%13%19[Ni]%10%1267[Ni]67%163[B@@]31[Ni]1%1724[Nd]%11[Ni]289%10[B@]%126[Ni]57312\nNi (2c) [Ni]123[Ni]4567[Nd]89%102[Ni]2%11%121[Nd]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Nd]%14%1531[Ni]%1342\nB (2d) [Ni]12[Ni]3[Ni@@]45[Ni@@]62[Ni@@]21[Ni@@]34[B@]562\nNi (6i) [Ni]12B3[Ni@@]41[Ni@]12[Ni]2534[Ni@]31[Ni@@]15B2[Ni]31", + "composition": "B2Nd2Ni8", + "cif_symmetrized": "data_NdNi4B\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NdNi4B\n_chemical_formula_sum 'Nd2 Ni8 B2'\n_cell_volume 154.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Nd Nd1 1 0.0 0.0 0.5 1.0\n Ni Ni2 6 0.0 0.5 0.29 1.0\n Ni Ni3 2 0.33 0.67 0.0 1.0\n B B4 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_NdNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdNi4B\n_chemical_formula_sum 'Nd2 Ni8 B2'\n_cell_volume 154.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd10 1 0.0 0.0 0.5 1.0\n Nd Nd11 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.5 0.0 0.29 1.0\n Ni Ni5 1 0.5 0.5 0.29 1.0\n Ni Ni6 1 0.0 0.5 0.29 1.0\n Ni Ni7 1 0.5 0.0 0.71 1.0\n Ni Ni8 1 0.5 0.5 0.71 1.0\n Ni Ni9 1 0.0 0.5 0.71 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.5\nNi 2 2.9 1 90\nNi 2 2.9 3 60 1 -90\nNi 4 2.5 1 36 2 -121\nNi 3 2.5 4 55 5 32\nNi 3 2.5 6 60 1 36\nNi 5 2.9 1 60 6 106\nNi 8 2.5 6 49 1 -90\nNi 9 2.5 7 49 1 -90\nB 6 2.1 9 45 8 -30\nB 10 2.1 7 45 6 30", + "mbid": "mb-log-kvrh-00673", + "atom_sequences": "Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B", + "atom_sequences_plusplus": "Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B 5.05 5.05 6.98 90 90 120", + "crystal_text_llm": "5.1 5.1 7.0\n90 90 120\nNd\n0.00 0.00 0.50\nNd\n0.00 0.00 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.29\nNi\n0.50 0.50 0.29\nNi\n0.00 0.50 0.29\nNi\n0.50 0.00 0.71\nNi\n0.50 0.50 0.71\nNi\n0.00 0.50 0.71\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50", + "slices": "Nd Nd Ni Ni Ni Ni Ni Ni Ni Ni B B 0 5 - - o 0 5 o o o 0 11 - - o 0 11 o - o 0 11 o o o 0 8 - - o 0 8 o o o 0 6 o o o 0 6 o - o 0 4 - o o 0 4 o o o 0 9 o o o 0 9 o - o 0 10 - o o 0 10 - - o 0 10 o o o 0 7 - o o 0 7 o o o 0 1 o o + 0 1 o o o 1 8 - - - 1 8 o o - 1 5 - - o 1 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 9 o o - 1 9 o - - 1 7 - o - 1 7 o o - 1 6 o o o 1 6 o - o 1 4 - o o 1 4 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 9 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 8 o o - 2 5 o o o 2 7 o + - 2 4 o + o 3 8 o o - 3 5 o o o 3 7 o o - 3 4 o o o 3 9 + o - 3 6 + o o 4 6 o - o 4 6 + o o 4 5 o o o 4 5 o - o 4 11 o - o 4 10 o o o 5 11 o o o 5 6 o o o 5 6 + o o 5 10 o o o 6 10 - o o 6 11 o o o 7 9 o - o 7 9 + o o 7 8 o o o 7 8 o - o 7 11 o - o 7 10 o o o 8 11 o o o 8 9 o o o 8 9 + o o 8 10 o o o 9 10 - o o 9 11 o o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [V]1[V]2[V]3C42[V]1[V]4[V]3\nP (2d) [V]12[V@]34[V@@]51P164[V@@]42[V@@]31[V@@]564\nV (4f) [C][V]([P])([P])([P])([C])[C]", + "composition": "C2P2V4", + "cif_symmetrized": "data_V2PC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural V2PC\n_chemical_formula_sum 'V4 P2 C2'\n_cell_volume 89.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.33 0.67 0.4 1.0\n P P1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2PC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2PC\n_chemical_formula_sum 'V4 P2 C2'\n_cell_volume 89.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V4 1 0.33 0.67 0.4 1.0\n V V5 1 0.67 0.33 0.9 1.0\n V V6 1 0.67 0.33 0.6 1.0\n V V7 1 0.33 0.67 0.1 1.0\n P P2 1 0.33 0.67 0.75 1.0\n P P3 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "V\nV 1 5.7\nV 1 2.8 2 22\nV 1 3.3 3 140 2 180\nP 2 2.4 3 47 1 0\nP 1 2.4 4 47 3 0\nC 4 2.1 6 92 1 -132\nC 1 2.1 3 48 5 -90", + "mbid": "mb-log-kvrh-00674", + "atom_sequences": "V V V V P P C C", + "atom_sequences_plusplus": "V V V V P P C C 3.07 3.07 10.9 90 90 120", + "crystal_text_llm": "3.1 3.1 10.9\n90 90 120\nV\n0.33 0.67 0.40\nV\n0.67 0.33 0.90\nV\n0.67 0.33 0.60\nV\n0.33 0.67 0.10\nP\n0.33 0.67 0.75\nP\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "V V V V P P C C 0 5 - o o 0 5 o o o 0 5 o + o 0 7 o + o 0 7 o o o 0 7 + + o 1 6 o o + 1 6 + o + 1 6 + + + 1 4 o o o 1 4 o - o 1 4 + o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o 3 6 o + o 3 6 o o o 3 6 + + o " + }, + { + "local_env": "I4_1/a\nGe (2a) [O][Ge]([O])([O])[O]\nZr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (8f) [Ge]O[Zr].[Zr]", + "composition": "Ge2O8Zr2", + "cif_symmetrized": "data_ZrGeO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 10.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural ZrGeO4\n_chemical_formula_sum 'Zr4 Ge4 O16'\n_cell_volume 260.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.5 1.0\n Ge Ge1 4 0.0 0.0 0.0 1.0\n O O2 16 0.17 0.27 0.92 1.0\n", + "cif_p1": "data_ZrGeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 6.4\n_cell_angle_alpha 112.64\n_cell_angle_beta 112.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeO4\n_chemical_formula_sum 'Zr2 Ge2 O8'\n_cell_volume 130.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr10 1 0.63 0.87 0.25 1.0\n Zr Zr11 1 0.37 0.13 0.75 1.0\n Ge Ge8 1 0.12 0.37 0.25 1.0\n Ge Ge9 1 0.88 0.63 0.75 1.0\n O O0 1 0.31 0.47 0.09 1.0\n O O1 1 0.62 0.81 0.59 1.0\n O O2 1 0.97 0.28 0.59 1.0\n O O3 1 0.78 0.12 0.09 1.0\n O O4 1 0.22 0.88 0.91 1.0\n O O5 1 0.03 0.72 0.41 1.0\n O O6 1 0.38 0.19 0.41 1.0\n O O7 1 0.69 0.53 0.91 1.0\n", + "zmatrix": "Zr\nZr 1 6.1\nGe 1 3.5 2 31\nGe 2 3.5 1 31 3 -180\nO 3 1.8 1 31 4 -127\nO 4 1.8 1 31 5 -81\nO 4 1.8 6 122 2 84\nO 7 2.7 5 46 1 -100\nO 6 3.3 2 56 4 -122\nO 3 1.8 6 67 9 45\nO 3 1.8 2 31 7 28\nO 4 1.8 2 31 11 153", + "mbid": "mb-log-kvrh-00675", + "atom_sequences": "Zr Zr Ge Ge O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Ge Ge O O O O O O O O 4.93 4.93 6.4 112 112 90", + "crystal_text_llm": "4.9 4.9 6.4\n112 112 89\nZr\n0.63 0.87 0.25\nZr\n0.37 0.13 0.75\nGe\n0.12 0.37 0.25\nGe\n0.88 0.63 0.75\nO\n0.31 0.47 0.09\nO\n0.62 0.81 0.59\nO\n0.97 0.28 0.59\nO\n0.78 0.12 0.09\nO\n0.22 0.88 0.91\nO\n0.03 0.72 0.41\nO\n0.38 0.19 0.41\nO\n0.69 0.53 0.91", + "slices": "Zr Zr Ge Ge O O O O O O O O 0 4 o o o 0 8 o o - 0 10 o + o 0 11 o o - 0 9 + o o 0 5 o o o 0 7 o + o 0 6 o + o 1 9 o - o 1 8 o - o 1 10 o o o 1 6 - o o 1 4 o o + 1 5 o - o 1 7 o o + 1 11 o o o 2 7 - o o 2 9 o o o 2 10 o o o 2 4 o o o 3 11 o o o 3 5 o o o 3 6 o o o 3 8 + o o " + }, + { + "local_env": "I4/mmm\nCd (1a) [Ba][Ba][Cd]12([Ba][Ba])([Ba][Ba]2)[Ba][Ba]1\nBa (2e) [Ba]1[Cd]2[Ba][Cd]1[Ba][Cd]1[Ba][Cd]([Ba]2)[Ba]1.[Ba]1[Ba][Ba][Ba]1", + "composition": "Ba2Cd", + "cif_symmetrized": "data_Ba2Cd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 15.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2Cd\n_chemical_formula_sum 'Ba4 Cd2'\n_cell_volume 285.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.37 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ba2Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 8.25\n_cell_angle_alpha 105.17\n_cell_angle_beta 105.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Cd\n_chemical_formula_sum 'Ba2 Cd1'\n_cell_volume 142.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.63 0.63 0.27 1.0\n Ba Ba2 1 0.37 0.37 0.73 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.7\nCd 1 3.7 2 83", + "mbid": "mb-log-kvrh-00679", + "atom_sequences": "Ba Ba Cd", + "atom_sequences_plusplus": "Ba Ba Cd 4.32 4.32 8.25 105 105 90", + "crystal_text_llm": "4.3 4.3 8.2\n105 105 90\nBa\n0.63 0.63 0.27\nBa\n0.37 0.37 0.73\nCd\n0.00 0.00 0.00", + "slices": "Ba Ba Cd 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nO (1a) [Cs]O[Cs].[Cs][Cs].[Cs][Cs]\nCs (2c) [O][Cs].[O].[O]", + "composition": "Cs2O", + "cif_symmetrized": "data_Cs2O\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 22.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Cs2O\n_chemical_formula_sum 'Cs6 O3'\n_cell_volume 346.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 6 0.0 0.0 0.26 1.0\n O O1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Cs2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.75\n_cell_length_b 7.75\n_cell_length_c 7.75\n_cell_angle_alpha 31.91\n_cell_angle_beta 31.91\n_cell_angle_gamma 31.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2O\n_chemical_formula_sum 'Cs2 O1'\n_cell_volume 115.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.26 0.26 0.26 1.0\n Cs Cs2 1 0.74 0.74 0.74 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 10.4\nO 1 5.8 2 180", + "mbid": "mb-log-kvrh-00685", + "atom_sequences": "Cs Cs O", + "atom_sequences_plusplus": "Cs Cs O 7.75 7.75 7.75 31 31 31", + "crystal_text_llm": "7.8 7.8 7.8\n31 31 31\nCs\n0.26 0.26 0.26\nCs\n0.74 0.74 0.74\nO\n0.00 0.00 0.00", + "slices": "Cs Cs O 0 2 o o + 0 2 + o o 0 2 o + o 1 2 + o + 1 2 o + + 1 2 + + o " + }, + { + "local_env": "P6_3/mmc\nSm (2a) [O][Sm]([O])([O])([O])([O])[O]\nCs (2d) [Cs]O[Cs].[Cs]O[Cs].[Cs]O[Cs].[O].[O].[O].[Cs]\nO (4f) [Sm]O[Sm].[Cs][Cs].[Cs].[Sm]", + "composition": "Cs2O4Sm2", + "cif_symmetrized": "data_CsSmO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 13.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsSmO2\n_chemical_formula_sum 'Cs2 Sm2 O4'\n_cell_volume 159.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Sm Sm1 2 0.0 0.0 0.0 1.0\n O O2 4 0.33 0.67 0.08 1.0\n", + "cif_p1": "data_CsSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 13.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSmO2\n_chemical_formula_sum 'Cs2 Sm2 O4'\n_cell_volume 159.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.33 0.67 0.75 1.0\n Cs Cs5 1 0.67 0.33 0.25 1.0\n Sm Sm6 1 0.0 0.0 0.5 1.0\n Sm Sm7 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.08 1.0\n O O1 1 0.67 0.33 0.58 1.0\n O O2 1 0.33 0.67 0.42 1.0\n O O3 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "Cs\nCs 1 7.2\nSm 1 4.1 2 27\nSm 2 4.1 3 117 1 -146\nO 4 2.4 2 50 3 99\nO 3 2.4 1 50 2 47\nO 3 2.4 2 50 6 81\nO 1 3.1 6 95 3 131", + "mbid": "mb-log-kvrh-00688", + "atom_sequences": "Cs Cs Sm Sm O O O O", + "atom_sequences_plusplus": "Cs Cs Sm Sm O O O O 3.65 3.65 13.84 90 90 120", + "crystal_text_llm": "3.7 3.7 13.8\n90 90 120\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nSm\n0.00 0.00 0.50\nSm\n0.00 0.00 0.00\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92", + "slices": "Cs Cs Sm Sm O O O O 0 5 - o o 0 5 o o o 0 5 o + o 0 7 - o o 0 7 o o o 0 7 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 6 o o o 1 6 o - o 1 6 + o o 2 6 - - o 2 6 o - o 2 6 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 7 - o - 3 7 - - - 3 7 o o - " + }, + { + "local_env": "P6/mmm\nTm (1a) [Tm][B@]12[Tm]B3B4[Tm]B1B1[Tm@]56B2B2[B@]71[Tm]B(B46)[B@@](B35)([Tm]2)[Tm]7\nB (2d) [B]B([B])[B]", + "composition": "B2Tm", + "cif_symmetrized": "data_TmB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TmB2\n_chemical_formula_sum 'Tm1 B2'\n_cell_volume 34.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TmB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmB2\n_chemical_formula_sum 'Tm1 B2'\n_cell_volume 34.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Tm\nB 1 2.7\nB 2 1.9 1 69", + "mbid": "mb-log-kvrh-00696", + "atom_sequences": "Tm B B", + "atom_sequences_plusplus": "Tm B B 3.26 3.26 3.77 90 90 120", + "crystal_text_llm": "3.3 3.3 3.8\n90 90 119\nTm\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", + "slices": "Tm B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@@]79[Ag@@]451)[Ge]%10[Ge]68\nAg (2d) [Sr]1[Ag]2[Ge@]31[Ag]145[Ag]6783[Ge@@]2([Sr]1)[Ag]6[Ge@@]8([Sr]4)[Ag]1[Ge@]57[Sr]1\nGe (2e) [Sr]1[Ag]234[Sr][Ge@@]51[Ge@]12[Ag@]3([Sr]5)[Ag]2[Ag@@]41[Sr]2", + "composition": "Ag2Ge2Sr", + "cif_symmetrized": "data_Sr(AgGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 10.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(AgGe)2\n_chemical_formula_sum 'Sr2 Ag4 Ge4'\n_cell_volume 221.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Sr(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 6.33\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AgGe)2\n_chemical_formula_sum 'Sr1 Ag2 Ge2'\n_cell_volume 110.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.25 0.75 0.5 1.0\n Ag Ag4 1 0.75 0.25 0.5 1.0\n Ge Ge0 1 0.61 0.61 0.23 1.0\n Ge Ge1 1 0.39 0.39 0.77 1.0\n", + "zmatrix": "Sr\nAg 1 3.5\nAg 2 3.2 1 63\nGe 2 2.7 3 54 1 -77\nGe 3 2.7 2 54 1 -103", + "mbid": "mb-log-kvrh-00702", + "atom_sequences": "Sr Ag Ag Ge Ge", + "atom_sequences_plusplus": "Sr Ag Ag Ge Ge 4.51 4.51 6.33 110 110 90", + "crystal_text_llm": "4.5 4.5 6.3\n110 110 90\nSr\n0.00 0.00 0.00\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50\nGe\n0.61 0.61 0.23\nGe\n0.39 0.39 0.77", + "slices": "Sr Ag Ag Ge Ge 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "I4/mcm\nSi (2a) [Si]1234[Nb]567[Nb]89%101[Nb]1%11%122[Nb]235[Nb]35%137[Si]7481[Nb]1%1225[Nb]2%10%11[Nb]693[Si]%13712\nNb (2b) [Nb]12[Sn@]34[Nb@@]56[Nb]7894[Nb@]42[Sn@]28[Nb]8%1037[Sn@@]37[Nb@]%111[Nb@@]15[Nb]583%11[Nb@@]47[Nb]([Nb@@]692)[Sn@@]%1015\nSn (4h) [Nb@@]123[Nb@@]45[Nb@]67[Nb@]84[Nb]493[Nb@]32[Nb@]21[Nb]156[Nb]572[Nb]843[Sn@]915\nNb (8k) [Sn@@]123[Nb@@]45[Nb]6783[Nb@@]32[Nb]29%10[Nb@@]%111[Sn@@]14[Nb]4%128([Si@@]56[Si@@]54[Nb@@]41[Sn@]2%11[Nb]%10%1254)[Sn@@]739", + "composition": "Nb10Si2Sn4", + "cif_symmetrized": "data_Nb5SiSn2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 10.68\n_cell_length_b 10.68\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Nb5SiSn2\n_chemical_formula_sum 'Nb20 Si4 Sn8'\n_cell_volume 588.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 16 0.07 0.21 0.5 1.0\n Nb Nb1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.25 1.0\n Sn Sn3 8 0.17 0.33 0.0 1.0\n", + "cif_p1": "data_Nb5SiSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 7.98\n_cell_length_c 7.98\n_cell_angle_alpha 83.98\n_cell_angle_beta 71.11\n_cell_angle_gamma 71.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb5SiSn2\n_chemical_formula_sum 'Nb10 Si2 Sn4'\n_cell_volume 294.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.71 0.86 0.72 1.0\n Nb Nb3 1 0.93 0.86 0.28 1.0\n Nb Nb4 1 0.29 0.14 0.28 1.0\n Nb Nb5 1 0.25 0.5 0.5 1.0\n Nb Nb6 1 0.43 0.28 0.86 1.0\n Nb Nb7 1 0.57 0.72 0.14 1.0\n Nb Nb8 1 0.75 0.5 0.5 1.0\n Nb Nb9 1 0.79 0.28 0.14 1.0\n Nb Nb10 1 0.07 0.14 0.72 1.0\n Nb Nb11 1 0.21 0.72 0.86 1.0\n Si Si0 1 0.75 0.0 0.0 1.0\n Si Si1 1 0.25 0.0 0.0 1.0\n Sn Sn12 1 0.67 0.16 0.5 1.0\n Sn Sn13 1 0.83 0.5 0.84 1.0\n Sn Sn14 1 0.33 0.84 0.5 1.0\n Sn Sn15 1 0.17 0.5 0.16 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nNb 2 7.5 1 90\nNb 3 3.4 1 17 2 -111\nNb 4 3.4 3 98 1 -69\nNb 2 3.0 4 42 1 -162\nNb 4 2.6 6 68 1 -42\nNb 3 3.0 6 37 7 -71\nNb 5 3.0 3 37 4 116\nNb 1 3.0 5 37 4 71\nSi 8 2.7 3 56 4 -180\nSi 11 2.6 3 61 8 -145\nSn 8 2.9 5 18 4 -142\nSn 1 2.9 7 53 10 75\nSn 10 2.9 6 18 7 142\nSn 3 2.9 4 53 8 -75", + "mbid": "mb-log-kvrh-00704", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn 5.17 7.98 7.98 83 71 71", + "crystal_text_llm": "5.2 8.0 8.0\n83 71 71\nNb\n0.71 0.86 0.72\nNb\n0.93 0.86 0.28\nNb\n0.29 0.14 0.28\nNb\n0.25 0.50 0.50\nNb\n0.43 0.28 0.86\nNb\n0.57 0.72 0.14\nNb\n0.75 0.50 0.50\nNb\n0.79 0.28 0.14\nNb\n0.07 0.14 0.72\nNb\n0.21 0.72 0.86\nSi\n0.75 0.00 0.00\nSi\n0.25 0.00 0.00\nSn\n0.67 0.16 0.50\nSn\n0.83 0.50 0.84\nSn\n0.33 0.84 0.50\nSn\n0.17 0.50 0.16", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Sn Sn Sn Sn 0 14 o o o 0 14 + o o 0 6 o o o 0 5 o o + 0 13 o o o 0 9 o o o 0 9 + o o 0 8 o + o 0 8 + + o 0 11 o + + 0 4 o + o 0 3 + o o 0 12 o + o 0 1 o o o 0 10 o + + 1 5 o o o 1 5 + o o 1 14 o o o 1 14 + o o 1 6 o o o 1 10 o + o 1 2 o + o 1 2 + + o 1 12 o + o 1 15 + o o 1 9 + o - 1 3 + o o 1 11 + + o 1 7 o + o 2 11 o o o 2 14 o - o 2 7 - o o 2 7 o o o 2 8 o o o 2 12 - o o 2 12 o o o 2 6 - o o 2 10 o o o 2 5 o - o 2 15 o o o 2 4 o o - 2 3 o o o 3 15 o o o 3 6 - o o 3 6 o o o 3 13 - o o 3 12 o o o 3 14 o o o 3 4 o o o 3 5 o o o 3 7 o o o 3 8 o o o 3 9 o o o 4 8 o o o 4 8 + o o 4 11 o o + 4 13 - o o 4 13 o o o 4 15 o o + 4 7 - o + 4 7 o o + 4 12 o o o 4 10 o o + 4 6 o o o 4 9 o o o 5 15 o o o 5 15 + o o 5 11 o + o 5 9 o o - 5 9 + o - 5 14 o o o 5 13 o o - 5 7 o o o 5 6 o o o 5 10 o + o 6 12 o o o 6 14 o o o 6 15 + o o 6 13 o o o 6 7 o o o 6 8 + o o 6 9 o o o 7 10 o o o 7 12 o o o 7 15 o o o 7 15 + o o 7 11 + o o 7 8 + o - 7 13 o o - 8 9 o - o 8 10 - o + 8 12 - o o 8 12 o o o 8 13 - o o 8 14 o - o 8 11 o o + 9 13 - o o 9 13 o o o 9 15 o o + 9 10 - + + 9 14 o o o 9 11 o + + 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[Th]2[Sb]3[Th]4[Th]1[Sb]1[Th]2[Sb]4[Sb]31\nSb (2c) [Sb]1[Th]2[Th@]34[Sb][Th@@]51[Sb][Th@]14[Th@]2([Sb]5)[Sb]31\nTh (2c) [Sb][Th]([Sb]1[Sb][Sb][Sb]1)([Sb])([Sb])([Sb])[Sb]", + "composition": "Sb4Th2", + "cif_symmetrized": "data_ThSb2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThSb2\n_chemical_formula_sum 'Th2 Sb4'\n_cell_volume 179.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.72 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_ThSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSb2\n_chemical_formula_sum 'Th2 Sb4'\n_cell_volume 179.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.25 0.25 0.28 1.0\n Th Th5 1 0.75 0.75 0.72 1.0\n Sb Sb0 1 0.25 0.75 0.0 1.0\n Sb Sb1 1 0.75 0.25 0.0 1.0\n Sb Sb2 1 0.25 0.25 0.64 1.0\n Sb Sb3 1 0.75 0.75 0.36 1.0\n", + "zmatrix": "Th\nTh 1 5.1\nSb 1 3.4 2 109\nSb 3 3.1 1 62 2 100\nSb 2 3.2 1 38 3 151\nSb 1 3.2 2 38 5 180", + "mbid": "mb-log-kvrh-00710", + "atom_sequences": "Th Th Sb Sb Sb Sb", + "atom_sequences_plusplus": "Th Th Sb Sb Sb Sb 4.41 4.41 9.18 90 90 90", + "crystal_text_llm": "4.4 4.4 9.2\n90 90 90\nTh\n0.25 0.25 0.28\nTh\n0.75 0.75 0.72\nSb\n0.25 0.75 0.00\nSb\n0.75 0.25 0.00\nSb\n0.25 0.25 0.64\nSb\n0.75 0.75 0.36", + "slices": "Th Th Sb Sb Sb Sb 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Os]456[Os]783[Th]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Th][Os]12([Th])([Si][Th][Si]1)[Si][Th][Si]2\nSi (2e) [Th]1[Os]234[Os]561[Si]172[Os]284[Th@@]43[Si@@]37[Th@@]75[Os]612[Th]8437", + "composition": "Os2Si2Th", + "cif_symmetrized": "data_Th(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 9.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(SiOs)2\n_chemical_formula_sum 'Th2 Si4 Os4'\n_cell_volume 175.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 5.75\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiOs)2\n_chemical_formula_sum 'Th1 Si2 Os2'\n_cell_volume 87.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Os Os2 1 0.75 0.25 0.5 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nSi 1 3.3\nSi 1 3.6 2 67\nOs 3 2.4 2 38 1 90\nOs 2 2.4 3 38 4 -180", + "mbid": "mb-log-kvrh-00722", + "atom_sequences": "Th Si Si Os Os", + "atom_sequences_plusplus": "Th Si Si Os Os 4.23 4.23 5.75 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 90\nTh\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nOs\n0.75 0.25 0.50\nOs\n0.25 0.75 0.50", + "slices": "Th Si Si Os Os 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca](P1[Fe@]23[Fe@@]41[P][Fe@]14[Fe@@]3([P]2)[P]1)P1[Fe@@]23[Fe@@]41[P][Fe@@]14[Fe@@]3([P]2)[P]1\nFe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35\nP (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ca][P]([Ca]1)([Ca]2)[Ca]3", + "composition": "CaFe2P2", + "cif_symmetrized": "data_Ca(FeP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 9.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(FeP)2\n_chemical_formula_sum 'Ca2 Fe4 P4'\n_cell_volume 145.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ca(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 5.66\n_cell_angle_alpha 109.78\n_cell_angle_beta 109.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(FeP)2\n_chemical_formula_sum 'Ca1 Fe2 P2'\n_cell_volume 72.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n Fe Fe4 1 0.25 0.75 0.5 1.0\n P P0 1 0.64 0.64 0.28 1.0\n P P1 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Ca\nFe 1 3.1\nFe 2 2.7 1 64\nP 3 2.2 2 52 1 -80\nP 2 2.2 3 52 4 180", + "mbid": "mb-log-kvrh-00724", + "atom_sequences": "Ca Fe Fe P P", + "atom_sequences_plusplus": "Ca Fe Fe P P 3.83 3.83 5.66 109 109 90", + "crystal_text_llm": "3.8 3.8 5.7\n109 109 89\nCa\n0.00 0.00 0.00\nFe\n0.75 0.25 0.50\nFe\n0.25 0.75 0.50\nP\n0.64 0.64 0.28\nP\n0.36 0.36 0.72", + "slices": "Ca Fe Fe P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pnma\nAs (4c) [As]12[Zr@@]34[Zr@]51[Zr]162[Zr@@]24[Zr@@]43[Zr@@]51[Zr@]624\nAs (4c) [As]12[Zr]3456[Zr]7892[Zr]2%101[Zr@]4([Zr@@]13[Zr@]57[Zr@@]9%101)[Zr@@]682\nZr (4c) [As]1[Zr]2[Zr@]34[As][Zr]561[As][Zr@]12[Zr]36([As]5)[As]41\nZr (4c) [As][Zr]1234[As][Zr]([As]1)[Zr]4([As]2)[As]3\nZr (4c) [As][Zr]123[As][Zr]4[Zr]562[Zr]23([Zr@@]4([As]1)[As]62)[As]5", + "composition": "As8Zr12", + "cif_symmetrized": "data_Zr3As2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.63\n_cell_length_b 3.79\n_cell_length_c 10.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Zr3As2\n_chemical_formula_sum 'Zr12 As8'\n_cell_volume 410.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.05 0.75 0.88 1.0\n Zr Zr1 4 0.12 0.25 0.43 1.0\n Zr Zr2 4 0.21 0.75 0.21 1.0\n As As3 4 0.03 0.25 0.68 1.0\n As As4 4 0.19 0.25 0.0 1.0\n", + "cif_p1": "data_Zr3As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.63\n_cell_length_b 3.79\n_cell_length_c 10.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3As2\n_chemical_formula_sum 'Zr12 As8'\n_cell_volume 410.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.21 0.25 0.21 1.0\n Zr Zr1 1 0.29 0.75 0.71 1.0\n Zr Zr2 1 0.71 0.25 0.29 1.0\n Zr Zr3 1 0.79 0.75 0.79 1.0\n Zr Zr4 1 0.12 0.75 0.43 1.0\n Zr Zr5 1 0.38 0.25 0.93 1.0\n Zr Zr6 1 0.62 0.75 0.07 1.0\n Zr Zr7 1 0.88 0.25 0.57 1.0\n Zr Zr8 1 0.05 0.25 0.88 1.0\n Zr Zr9 1 0.45 0.75 0.38 1.0\n Zr Zr10 1 0.55 0.25 0.62 1.0\n Zr Zr11 1 0.95 0.75 0.12 1.0\n As As12 1 0.31 0.25 0.5 1.0\n As As13 1 0.19 0.75 0.0 1.0\n As As14 1 0.69 0.75 0.5 1.0\n As As15 1 0.81 0.25 1.0 1.0\n As As16 1 0.97 0.25 0.32 1.0\n As As17 1 0.53 0.75 0.82 1.0\n As As18 1 0.47 0.25 0.18 1.0\n As As19 1 0.03 0.75 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 5.5\nZr 1 5.4 2 73\nZr 2 5.4 3 54 1 180\nZr 1 3.1 2 32 3 -148\nZr 2 3.1 4 65 5 138\nZr 3 3.1 1 65 5 -100\nZr 4 3.1 3 32 7 -142\nZr 6 3.6 2 65 5 -54\nZr 3 3.4 5 17 7 67\nZr 10 3.3 2 57 8 22\nZr 7 3.6 3 65 8 54\nAs 10 2.8 5 50 2 62\nAs 1 2.8 5 97 7 -67\nAs 11 2.8 8 50 3 -62\nAs 4 2.8 8 97 6 67\nAs 8 2.7 3 54 12 -32\nAs 4 2.7 6 26 11 83\nAs 1 2.7 7 26 10 -83\nAs 5 2.7 2 54 9 32", + "mbid": "mb-log-kvrh-00725", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr As As As As As As As As", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr As As As As As As As As 10.63 3.79 10.18 90 90 90", + "crystal_text_llm": "10.6 3.8 10.2\n90 90 90\nZr\n0.21 0.25 0.21\nZr\n0.29 0.75 0.71\nZr\n0.71 0.25 0.29\nZr\n0.79 0.75 0.79\nZr\n0.12 0.75 0.43\nZr\n0.38 0.25 0.93\nZr\n0.62 0.75 0.07\nZr\n0.88 0.25 0.57\nZr\n0.05 0.25 0.88\nZr\n0.45 0.75 0.38\nZr\n0.55 0.25 0.62\nZr\n0.95 0.75 0.12\nAs\n0.31 0.25 0.50\nAs\n0.19 0.75 0.00\nAs\n0.69 0.75 0.50\nAs\n0.81 0.25 1.00\nAs\n0.97 0.25 0.32\nAs\n0.53 0.75 0.82\nAs\n0.47 0.25 0.18\nAs\n0.03 0.75 0.68", + "slices": "Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr As As As As As As As As 0 13 o - o 0 13 o o o 0 11 - - o 0 11 - o o 0 4 o - o 0 4 o o o 0 16 - o o 0 18 o o o 0 5 o o - 0 12 o o o 1 19 o o o 1 4 o o o 1 13 o o + 1 12 o o o 1 12 o + o 1 10 o o o 1 10 o + o 1 5 o o o 1 5 o + o 1 17 o o o 2 6 o - o 2 6 o o o 2 14 o - o 2 14 o o o 2 9 o - o 2 9 o o o 2 18 o o o 2 15 o o - 2 16 o o o 2 7 o o o 3 14 o o o 3 6 o o + 3 17 o o o 3 7 o o o 3 7 o + o 3 8 + o o 3 8 + + o 3 15 o o o 3 15 o + o 3 19 + o o 4 16 - o o 4 16 - + o 4 19 o o o 4 12 o o o 4 12 o + o 5 13 o - + 5 13 o o + 5 17 o - o 5 17 o o o 5 18 o o + 6 18 o o o 6 18 o + o 6 17 o o - 6 15 o o - 6 15 o + - 7 14 o - o 7 14 o o o 7 19 + - o 7 19 + o o 7 16 o o o 8 19 o - o 8 19 o o o 8 11 - - + 8 11 - o + 8 15 - o o 8 13 o - + 8 13 o o + 9 12 o o o 9 12 o + o 9 18 o o o 9 18 o + o 9 10 o o o 9 10 o + o 9 14 o o o 10 17 o - o 10 17 o o o 10 12 o o o 10 14 o - o 10 14 o o o 11 15 o o - 11 15 o + - 11 16 o o o 11 16 o + o 11 13 + o o " + }, + { + "local_env": "I4/mmm\nHo (1a) [Si]12[Si]3[Ru]456[Ru]783[Ho]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Si][Ru]1([Si])([Ho])([Ho])[Si]2[Ho]3[Si]1[Ho]23\nSi (2e) [Ho]1[Ru]234[Ru]561[Si]172[Ru]284[Ho@@]43[Si@@]37[Ho@@]75[Ru]612[Ho]8437", + "composition": "HoRu2Si2", + "cif_symmetrized": "data_Ho(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 9.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(SiRu)2\n_chemical_formula_sum 'Ho2 Si4 Ru4'\n_cell_volume 166.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 5.61\n_cell_angle_alpha 111.88\n_cell_angle_beta 111.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiRu)2\n_chemical_formula_sum 'Ho1 Si2 Ru2'\n_cell_volume 83.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ho\nSi 1 3.2\nSi 1 3.5 2 67\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 -180", + "mbid": "mb-log-kvrh-00728", + "atom_sequences": "Ho Si Si Ru Ru", + "atom_sequences_plusplus": "Ho Si Si Ru Ru 4.18 4.18 5.61 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 89\nHo\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Ho Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[U]O[U]2O[U](O[U]1)O2\nSe (2c) O1[U]2O[U@]34O[U@]5(O[U]1[Se][U@]([Se]2)([Se]4)[Se]5)[Se]3\nU (2c) [O][U]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", + "composition": "O2Se2U2", + "cif_symmetrized": "data_USeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural USeO\n_chemical_formula_sum 'U2 Se2 O2'\n_cell_volume 106.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.82 1.0\n Se Se1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_USeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USeO\n_chemical_formula_sum 'U2 Se2 O2'\n_cell_volume 106.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.18 1.0\n U U1 1 0.75 0.75 0.82 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n O O4 1 0.25 0.75 0.0 1.0\n O O5 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "U\nU 1 5.2\nSe 2 3.0 1 33\nSe 1 3.0 2 33 3 180\nO 1 2.3 4 73 3 142\nO 1 2.3 5 72 4 -78", + "mbid": "mb-log-kvrh-00735", + "atom_sequences": "U U Se Se O O", + "atom_sequences_plusplus": "U U Se Se O O 3.87 3.87 7.09 90 90 90", + "crystal_text_llm": "3.9 3.9 7.1\n90 90 90\nU\n0.25 0.25 0.18\nU\n0.75 0.75 0.82\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "U U Se Se O O 0 5 - o o 0 5 o o o 0 4 o - o 0 4 o o o 0 2 o o o 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 4 o o + 1 4 + o + 1 5 o o + 1 5 o + + 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Ti]345[Ti]671[Ti@]15[Ti@@]58[Ti@]94[Ti]423[Ti@@]26[Ti@]37[Ti@]18[Ti@]13[Ti@@]42[Ti@@]591\nC (1b) [C@@]123[Ti]456[Ti]781[Ti]124[Ti@@]26[Ti]357[Ti@@]812\nTi (3c) [C][Ti][C]", + "composition": "CInTi3", + "cif_symmetrized": "data_Ti3InC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3InC\n_chemical_formula_sum 'Ti3 In1 C1'\n_cell_volume 76.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ti3InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3InC\n_chemical_formula_sum 'Ti3 In1 C1'\n_cell_volume 76.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.0 0.5 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.0 2 60\nIn 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-00736", + "atom_sequences": "Ti Ti Ti In C", + "atom_sequences_plusplus": "Ti Ti Ti In C 4.25 4.25 4.25 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nIn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Ti Ti Ti In C 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTc (1b) [O][Tc]([O])([O])([O])([O])[O]\nO (3c) [Tc]O[Tc]", + "composition": "KO3Tc", + "cif_symmetrized": "data_KTcO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KTcO3\n_chemical_formula_sum 'K1 Tc1 O3'\n_cell_volume 60.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KTcO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTcO3\n_chemical_formula_sum 'K1 Tc1 O3'\n_cell_volume 60.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nTc 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", + "mbid": "mb-log-kvrh-00737", + "atom_sequences": "K Tc O O O", + "atom_sequences_plusplus": "K Tc O O O 3.93 3.93 3.93 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nTc\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "K Tc O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[P@]23P4[Co@@]56[Co@@]78[P@]91P1[Co@]%10%11[Co@@]2([Co@@]23P([Co@]1%112)P1[Co@@]79[Co@@]451)P%10P68\nCo (2d) [Ca]1P234[Ca]P561[Co]1784[Co]3P38([Co]5)[Ca]P7([Co]2)([Co]61)[Ca]3\nP (2e) [Ca]1P234P1([Ca]2)([Ca]3)[Ca]4.[Co]1[Co][Co][Co]1", + "composition": "CaCo2P2", + "cif_symmetrized": "data_Ca(CoP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(CoP)2\n_chemical_formula_sum 'Ca2 Co4 P4'\n_cell_volume 142.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ca(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 5.51\n_cell_angle_alpha 110.44\n_cell_angle_beta 110.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CoP)2\n_chemical_formula_sum 'Ca1 Co2 P2'\n_cell_volume 71.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n Co Co4 1 0.25 0.75 0.5 1.0\n P P0 1 0.63 0.63 0.26 1.0\n P P1 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Ca\nCo 1 3.1\nCo 2 2.7 1 64\nP 2 2.2 3 53 1 80\nP 3 2.2 2 53 1 100", + "mbid": "mb-log-kvrh-00745", + "atom_sequences": "Ca Co Co P P", + "atom_sequences_plusplus": "Ca Co Co P P 3.85 3.85 5.51 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 90\nCa\n0.00 0.00 0.00\nCo\n0.75 0.25 0.50\nCo\n0.25 0.75 0.50\nP\n0.63 0.63 0.26\nP\n0.37 0.37 0.74", + "slices": "Ca Co Co P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Ti]1[Ti][Ti]2C34[Ti]1[Ti]3[Ti]24\nSn (2d) [Sn@@]123[Sn@@]45[Ti@@]61[Ti@]17[Sn@@]85[Ti]59%10[Ti]%1134[Ti]345[Sn@@]52[Ti]61([Sn@@]35[Sn@]78%10)[Sn@@]9%114\nTi (4f) [C][Ti]12([C])([C])[Sn]3[Sn]1[Sn]23", + "composition": "C2Sn2Ti4", + "cif_symmetrized": "data_Ti2SnC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2SnC\n_chemical_formula_sum 'Ti4 Sn2 C2'\n_cell_volume 120.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.08 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2SnC\n_chemical_formula_sum 'Ti4 Sn2 C2'\n_cell_volume 120.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.33 0.67 0.08 1.0\n Ti Ti3 1 0.33 0.67 0.42 1.0\n Ti Ti4 1 0.67 0.33 0.58 1.0\n Ti Ti5 1 0.67 0.33 0.92 1.0\n Sn Sn6 1 0.33 0.67 0.75 1.0\n Sn Sn7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 4.7\nTi 2 2.9 1 141\nTi 3 4.7 2 141 1 180\nSn 4 3.0 3 38 2 0\nSn 1 3.0 2 38 3 0\nC 1 2.1 6 98 2 -132\nC 2 2.1 3 48 6 90", + "mbid": "mb-log-kvrh-00747", + "atom_sequences": "Ti Ti Ti Ti Sn Sn C C", + "atom_sequences_plusplus": "Ti Ti Ti Ti Sn Sn C C 3.17 3.17 13.8 90 90 120", + "crystal_text_llm": "3.2 3.2 13.8\n90 90 119\nTi\n0.33 0.67 0.08\nTi\n0.33 0.67 0.42\nTi\n0.67 0.33 0.58\nTi\n0.67 0.33 0.92\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Ti Ti Ti Ti Sn Sn C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pm-3m\nSc (1a) [Ga][Sc]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nGa (3c) [Ga]1[Sc]23[Ga][Sc]451[Ga][Sc]16([Ga]4)[Ga]5[Sc]([Ga]2)([Ga]3)([Ga]1)[Ga]6", + "composition": "Ga3Sc", + "cif_symmetrized": "data_ScGa3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScGa3\n_chemical_formula_sum 'Sc1 Ga3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa3\n_chemical_formula_sum 'Sc1 Ga3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.5 0.0 0.5 1.0\n Ga Ga3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sc\nGa 1 2.9\nGa 2 2.9 1 60\nGa 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-00751", + "atom_sequences": "Sc Ga Ga Ga", + "atom_sequences_plusplus": "Sc Ga Ga Ga 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.50", + "slices": "Sc Ga Ga Ga 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nYb (2a) [Ge]12[Cu@@]34[Yb]5672[Cu@]21[Yb]184([Cu@@]7([Ge]35)[Ge]62)[Ge@]23[Cu]4[Ge@@]58[Yb]6734[Ge@@]1([Cu]26)[Cu]57\nGe (2c) [Yb]12[Yb@]34[Cu]561[Ge@]14[Cu]423[Yb]2[Yb]4[Cu]312[Yb]5[Yb]63\nCu (2d) [Yb]1[Yb]2[Ge@]34[Cu]5671[Ge@]12[Yb@@]26[Ge@@]7([Yb]4[Yb]35)[Yb]12", + "composition": "Cu2Ge2Yb2", + "cif_symmetrized": "data_YbCuGe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n Ge Ge2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_YbCuGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.5 1.0\n Yb Yb5 1 0.0 0.0 1.0 1.0\n Cu Cu0 1 0.33 0.67 0.25 1.0\n Cu Cu1 1 0.67 0.33 0.75 1.0\n Ge Ge2 1 0.67 0.33 0.25 1.0\n Ge Ge3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 3.5\nCu 1 3.0 2 125\nCu 2 3.0 1 55 3 -60\nGe 3 2.5 1 66 4 64\nGe 4 2.5 1 66 2 -72", + "mbid": "mb-log-kvrh-00754", + "atom_sequences": "Yb Yb Cu Cu Ge Ge", + "atom_sequences_plusplus": "Yb Yb Cu Cu Ge Ge 4.3 4.3 7.06 90 90 120", + "crystal_text_llm": "4.3 4.3 7.1\n90 90 120\nYb\n0.00 0.00 0.50\nYb\n0.00 0.00 1.00\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75\nGe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.75", + "slices": "Yb Yb Cu Cu Ge Ge 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - + 1 2 o - + 1 2 o o + 1 3 - o o 1 3 - - o 1 3 o o o 1 4 - o + 1 4 - - + 1 4 o o + 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "I4/mmm\nZr (2c) [Er]1[Zr]234[Sb]5[Er]2[Zr]261[Zr]1784[Sb]3[Zr]357[Er]4[Sb]2[Zr]84([Sb]61)[Er]3\nSb (2e) [Er]12[Er]34[Er]5[Zr]61[Zr]172[Er]4[Zr]247[Er]3[Zr]562[Sb]14\nEr (2e) [Sb]12[Er]345[Sb]6[Zr@@]71[Zr@]12[Sb]4[Zr]251[Sb]3[Zr@]672.[Er][Sb]([Er])[Er].[Er]", + "composition": "Er2Sb2Zr2", + "cif_symmetrized": "data_ErZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 16.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ErZrSb\n_chemical_formula_sum 'Er4 Zr4 Sb4'\n_cell_volume 300.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_ErZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.8\n_cell_angle_alpha 104.03\n_cell_angle_beta 104.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZrSb\n_chemical_formula_sum 'Er2 Zr2 Sb2'\n_cell_volume 150.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.68 0.68 0.35 1.0\n Er Er5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", + "zmatrix": "Er\nEr 1 3.9\nZr 1 3.6 2 101\nZr 3 3.0 1 65 2 -95\nSb 3 3.1 4 61 1 -61\nSb 2 3.1 1 52 5 -180", + "mbid": "mb-log-kvrh-00793", + "atom_sequences": "Er Er Zr Zr Sb Sb", + "atom_sequences_plusplus": "Er Er Zr Zr Sb Sb 4.26 4.26 8.8 104 104 90", + "crystal_text_llm": "4.3 4.3 8.8\n104 104 90\nEr\n0.68 0.68 0.35\nEr\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", + "slices": "Er Er Zr Zr Sb Sb 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 4 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 5 - o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 5 - - - 3 5 o - - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "P-1\nRe (2i) F[Re](F)(F)(F)(F)F.[F]\nF (2i) F[Re](F)(F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)F", + "composition": "F14Re2", + "cif_symmetrized": "data_ReF7\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.17\n_cell_length_b 5.21\n_cell_length_c 9.3\n_cell_angle_alpha 90.86\n_cell_angle_beta 93.42\n_cell_angle_gamma 114.26\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural ReF7\n_chemical_formula_sum 'Re2 F14'\n_cell_volume 227.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.14 0.87 0.75 1.0\n F F1 2 0.06 0.27 0.08 1.0\n F F2 2 0.1 0.94 0.23 1.0\n F F3 2 0.17 0.41 0.35 1.0\n F F4 2 0.22 0.15 0.61 1.0\n F F5 2 0.3 0.64 0.84 1.0\n F F6 2 0.34 0.77 0.61 1.0\n F F7 2 0.42 0.15 0.86 1.0\n", + "cif_p1": "data_ReF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.17\n_cell_length_c 9.3\n_cell_angle_alpha 86.58\n_cell_angle_beta 90.86\n_cell_angle_gamma 65.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReF7\n_chemical_formula_sum 'Re2 F14'\n_cell_volume 227.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.87 0.86 0.75 1.0\n Re Re1 1 0.13 0.14 0.25 1.0\n F F2 1 0.59 0.17 0.65 1.0\n F F3 1 0.41 0.83 0.35 1.0\n F F4 1 0.15 0.58 0.86 1.0\n F F5 1 0.85 0.42 0.14 1.0\n F F6 1 0.73 0.06 0.92 1.0\n F F7 1 0.27 0.94 0.08 1.0\n F F8 1 0.15 0.78 0.61 1.0\n F F9 1 0.85 0.22 0.39 1.0\n F F10 1 0.64 0.7 0.84 1.0\n F F11 1 0.36 0.3 0.16 1.0\n F F12 1 0.77 0.66 0.61 1.0\n F F13 1 0.23 0.34 0.39 1.0\n F F14 1 0.06 0.1 0.77 1.0\n F F15 1 0.94 0.9 0.23 1.0\n", + "zmatrix": "Re\nRe 1 8.0\nF 2 4.5 1 27\nF 3 4.1 1 62 2 0\nF 3 3.2 1 72 4 -102\nF 4 3.2 2 72 3 102\nF 3 2.5 5 65 1 85\nF 4 2.5 6 65 2 -85\nF 5 2.5 4 15 3 -141\nF 6 2.5 3 15 4 141\nF 1 1.9 5 15 7 -45\nF 2 1.9 6 15 8 45\nF 1 1.9 11 73 4 -26\nF 2 1.9 12 73 3 26\nF 5 2.9 3 63 7 -95\nF 6 2.9 4 63 8 95", + "mbid": "mb-log-kvrh-00795", + "atom_sequences": "Re Re F F F F F F F F F F F F F F", + "atom_sequences_plusplus": "Re Re F F F F F F F F F F F F F F 5.21 5.17 9.3 86 90 65", + "crystal_text_llm": "5.2 5.2 9.3\n86 90 65\nRe\n0.87 0.86 0.75\nRe\n0.13 0.14 0.25\nF\n0.59 0.17 0.65\nF\n0.41 0.83 0.35\nF\n0.15 0.58 0.86\nF\n0.85 0.42 0.14\nF\n0.73 0.06 0.92\nF\n0.27 0.94 0.08\nF\n0.15 0.78 0.61\nF\n0.85 0.22 0.39\nF\n0.64 0.70 0.84\nF\n0.36 0.30 0.16\nF\n0.77 0.66 0.61\nF\n0.23 0.34 0.39\nF\n0.06 0.10 0.77\nF\n0.94 0.90 0.23", + "slices": "Re Re F F F F F F F F F F F F F F 0 12 o o o 0 10 o o o 0 2 o + o 0 6 o + o 0 8 + o o 0 4 + o o 0 14 + + o 1 15 - - o 1 5 - o o 1 9 - o o 1 7 o - o 1 3 o - o 1 11 o o o 1 13 o o o 6 10 o - o 6 14 + o o 7 15 - o o 7 11 o + o 8 12 - o o 8 14 o + o 9 15 o - o 9 13 + o o 10 12 o o o 11 13 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Gd]12S[Gd]2S1.F[Gd]1(F)S[Gd](S1)(F)F\nGd (2c) F[Gd]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Gd]1S[Gd]234[S]1([Gd]S2)([Gd](S3)F)[Gd](S4)(F)F", + "composition": "F2Gd2S2", + "cif_symmetrized": "data_GdSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdSF\n_chemical_formula_sum 'Gd2 S2 F2'\n_cell_volume 102.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GdSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdSF\n_chemical_formula_sum 'Gd2 S2 F2'\n_cell_volume 102.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.77 1.0\n Gd Gd5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.64 1.0\n S S3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Gd\nGd 1 4.6\nS 1 2.9 2 36\nS 2 2.9 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", + "mbid": "mb-log-kvrh-00797", + "atom_sequences": "Gd Gd S S F F", + "atom_sequences_plusplus": "Gd Gd S S F F 3.85 3.85 6.92 90 90 90", + "crystal_text_llm": "3.8 3.8 6.9\n90 90 90\nGd\n0.75 0.75 0.77\nGd\n0.25 0.25 0.23\nS\n0.25 0.25 0.64\nS\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Gd Gd S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nCr (1a) [Si]1[Si]2[Si@@]34[Si][Si]5[Si@@]61[Si]1[Cr]725([Si]6[Si]37)[Si]41\nSi (2e) [Si]1[Cr]234[Si][Cr]567[Cr]891[Si]1%1045[Cr]48([Si]2)[Si]691[Cr]7%104[Si]3", + "composition": "CrSi2", + "cif_symmetrized": "data_CrSi2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 7.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr2 Si4'\n_cell_volume 71.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_CrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.35\n_cell_angle_alpha 110.74\n_cell_angle_beta 110.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr1 Si2'\n_cell_volume 35.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.66 0.66 0.33 1.0\n Si Si1 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Cr\nSi 1 2.5\nSi 1 2.5 2 61", + "mbid": "mb-log-kvrh-00808", + "atom_sequences": "Cr Si Si", + "atom_sequences_plusplus": "Cr Si Si 3.08 3.08 4.35 110 110 90", + "crystal_text_llm": "3.1 3.1 4.4\n110 110 89\nCr\n0.00 0.00 0.00\nSi\n0.66 0.66 0.33\nSi\n0.34 0.34 0.67", + "slices": "Cr Si Si 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "P-62m\nNi (1b) [Al]1234[Al]567[Al]891[Ho]12[Al]2%10%11[Ni]%12468[Al]41%10[Ho]35[Al]%11%124[Ho]792\nNi (2c) [Ho]1234[Ho]567[Al]891[Ho]1%104[Ho]4%11%123[Al]325[Ho]2574[Ho]4681[Ni]9%1132[Al]%10%1254\nAl (3f) [Al]12345[Ni]678[Al]9%10%114[Ni]4%121[Al]1569[Ho]567[Ni]793[Ho]415[Ho]137[Ni]452[Ho]8%10([Ho]%11%1214)[Ho]6935\nHo (3g) [Al]1[Ni]2[Al]3[Al]4[Ni]1[Ho]1562[Ni]234[Al]3[Ni]6[Al]1[Ni]5[Al]23", + "composition": "Al3Ho3Ni3", + "cif_symmetrized": "data_HoAlNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural HoAlNi\n_chemical_formula_sum 'Ho3 Al3 Ni3'\n_cell_volume 161.28\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.58 0.5 1.0\n Al Al1 3 0.0 0.24 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HoAlNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAlNi\n_chemical_formula_sum 'Ho3 Al3 Ni3'\n_cell_volume 161.28\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.0 0.58 0.5 1.0\n Ho Ho7 1 0.58 0.0 0.5 1.0\n Ho Ho8 1 0.42 0.42 0.5 1.0\n Al Al0 1 0.24 0.0 0.0 1.0\n Al Al1 1 0.76 0.76 0.0 1.0\n Al Al2 1 0.0 0.24 0.0 1.0\n Ni Ni3 1 0.33 0.67 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.0 1.0\n Ni Ni5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ho\nHo 1 7.0\nHo 1 3.6 2 14\nAl 2 3.1 3 56 1 49\nAl 3 3.1 4 97 2 98\nAl 4 2.8 1 25 3 -159\nNi 6 2.7 5 30 1 40\nNi 4 2.7 5 30 2 -40\nNi 4 2.5 6 56 3 69", + "mbid": "mb-log-kvrh-00815", + "atom_sequences": "Ho Ho Ho Al Al Al Ni Ni Ni", + "atom_sequences_plusplus": "Ho Ho Ho Al Al Al Ni Ni Ni 6.91 6.91 3.9 90 90 120", + "crystal_text_llm": "6.9 6.9 3.9\n90 90 120\nHo\n0.00 0.58 0.50\nHo\n0.58 0.00 0.50\nHo\n0.42 0.42 0.50\nAl\n0.24 0.00 0.00\nAl\n0.76 0.76 0.00\nAl\n0.00 0.24 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.00 0.00 0.50", + "slices": "Ho Ho Ho Al Al Al Ni Ni Ni 0 7 - o o 0 7 - o + 0 4 - o o 0 4 - o + 0 8 o + o 0 5 o o o 0 5 o o + 0 3 o + o 0 3 o + + 0 6 o o o 0 6 o o + 1 6 o - o 1 6 o - + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o - o 1 4 o - + 1 5 + o o 1 5 + o + 1 8 + o o 2 5 o o o 2 5 o o + 2 8 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 3 4 - - o 3 8 o o - 3 8 o o o 3 5 o o o 3 6 o - o 3 7 o o o 4 6 o o o 4 7 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 7 - o o 5 8 o o - 5 8 o o o 5 6 o o o " + }, + { + "local_env": "P-1\nN (2i) [B][N]\nN (2i) [B][N][B]\nSr (2i) [B][N][Sr][N][B][N].[N][Sr].[N].[N]\nN (2i) [N]1[B][B]1\nN (2i) [N]1[B][B]1\nN (2i) [N]1[B][B]1\nB (2i) [N]B([N])[N]\nB (2i) [N]B([N])[N]\nB (2i) [N]B([N])[N]\nSr (2i) [N][Sr][N].[B][N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N].[N]", + "composition": "B6N10Sr6", + "cif_symmetrized": "data_Sr3B3N5\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.38\n_cell_length_b 6.93\n_cell_length_c 7.55\n_cell_angle_alpha 78.51\n_cell_angle_beta 80.24\n_cell_angle_gamma 87.39\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr3B3N5\n_chemical_formula_sum 'Sr6 B6 N10'\n_cell_volume 322.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.11 0.29 0.86 1.0\n Sr Sr1 2 0.27 0.05 0.38 1.0\n Sr Sr2 2 0.34 0.56 0.3 1.0\n B B3 2 0.09 0.7 0.59 1.0\n B B4 2 0.2 0.71 0.8 1.0\n B B5 2 0.41 0.9 0.98 1.0\n N N6 2 0.01 0.76 0.42 1.0\n N N7 2 0.03 0.32 0.21 1.0\n N N8 2 0.28 0.76 0.96 1.0\n N N9 2 0.32 0.68 0.62 1.0\n N N10 2 0.47 0.1 0.86 1.0\n", + "cif_p1": "data_Sr3B3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.93\n_cell_length_b 6.38\n_cell_length_c 11.22\n_cell_angle_alpha 98.18\n_cell_angle_beta 138.76\n_cell_angle_gamma 87.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3B3N5\n_chemical_formula_sum 'Sr6 B6 N10'\n_cell_volume 322.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.67 0.27 0.62 1.0\n Sr Sr1 1 0.33 0.73 0.38 1.0\n Sr Sr2 1 0.58 0.89 0.86 1.0\n Sr Sr3 1 0.42 0.11 0.14 1.0\n Sr Sr4 1 0.74 0.66 0.3 1.0\n Sr Sr5 1 0.26 0.34 0.7 1.0\n B B6 1 0.92 0.41 0.02 1.0\n B B7 1 0.08 0.59 0.98 1.0\n B B8 1 0.89 0.91 0.59 1.0\n B B9 1 0.11 0.09 0.41 1.0\n B B10 1 0.09 0.8 0.8 1.0\n B B11 1 0.91 0.2 0.2 1.0\n N N12 1 0.11 0.03 0.79 1.0\n N N13 1 0.89 0.97 0.21 1.0\n N N14 1 0.94 0.68 0.62 1.0\n N N15 1 0.06 0.32 0.38 1.0\n N N16 1 0.76 0.53 0.86 1.0\n N N17 1 0.24 0.47 0.14 1.0\n N N18 1 0.34 0.01 0.58 1.0\n N N19 1 0.66 0.99 0.42 1.0\n N N20 1 0.2 0.72 0.96 1.0\n N N21 1 0.8 0.28 0.04 1.0\n", + "zmatrix": "Sr\nSr 1 3.6\nSr 2 4.2 1 73\nSr 1 4.2 2 73 3 -180\nSr 2 3.6 4 50 1 117\nSr 1 3.6 3 50 2 -117\nB 5 4.3 4 79 2 -167\nB 6 4.3 3 79 1 167\nB 5 2.8 2 51 1 -91\nB 6 2.8 1 51 2 91\nB 8 2.6 3 27 6 -98\nB 7 2.6 4 27 5 98\nN 6 2.8 8 65 10 -58\nN 5 2.8 7 65 9 58\nN 9 1.6 5 71 2 79\nN 10 1.6 6 71 1 -79\nN 3 2.6 1 23 6 76\nN 4 2.6 2 23 5 -76\nN 10 1.4 1 67 6 -71\nN 9 1.4 2 67 5 71\nN 8 1.4 11 24 3 36\nN 7 1.4 12 24 4 -36", + "mbid": "mb-log-kvrh-00835", + "atom_sequences": "Sr Sr Sr Sr Sr Sr B B B B B B N N N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr B B B B B B N N N N N N N N N N 6.93 6.38 11.22 98 138 87", + "crystal_text_llm": "6.9 6.4 11.2\n98 138 87\nSr\n0.67 0.27 0.62\nSr\n0.33 0.73 0.38\nSr\n0.58 0.89 0.86\nSr\n0.42 0.11 0.14\nSr\n0.74 0.66 0.30\nSr\n0.26 0.34 0.70\nB\n0.92 0.41 0.02\nB\n0.08 0.59 0.98\nB\n0.89 0.91 0.59\nB\n0.11 0.09 0.41\nB\n0.09 0.80 0.80\nB\n0.91 0.20 0.20\nN\n0.11 0.03 0.79\nN\n0.89 0.97 0.21\nN\n0.94 0.68 0.62\nN\n0.06 0.32 0.38\nN\n0.76 0.53 0.86\nN\n0.24 0.47 0.14\nN\n0.34 0.01 0.58\nN\n0.66 0.99 0.42\nN\n0.20 0.72 0.96\nN\n0.80 0.28 0.04", + "slices": "Sr Sr Sr Sr Sr Sr B B B B B B N N N N N N N N N N 0 18 o o o 0 9 o o o 0 15 o o o 0 12 + o o 0 19 o - o 0 8 o - o 0 7 + o o 0 16 o o o 1 17 o o o 1 6 - o o 1 18 o + o 1 9 o + o 1 13 - o o 1 14 o o o 1 19 o o o 1 8 o o o 2 10 o o o 2 14 - o o 2 18 o + o 2 12 o + o 2 8 - o o 2 16 o o o 2 21 o + + 2 11 o + + 2 13 o o + 3 12 o o - 3 20 o - - 3 10 o - - 3 17 o o o 3 9 + o o 3 13 o - o 3 19 o - o 3 15 + o o 3 11 o o o 4 7 o o - 4 17 o o o 4 20 o o - 4 19 o o o 4 15 + o o 4 9 + + o 4 13 o o o 4 14 o o o 4 8 o o o 5 15 o o o 5 9 o o o 5 12 o o o 5 8 - - o 5 14 - o o 5 18 o o o 5 21 o o + 5 16 o o o 5 6 o o + 6 21 o o o 6 16 o o - 6 17 + o o 7 16 - o o 7 17 o o + 7 20 o o o 8 19 o o o 8 14 o o o 8 12 + + o 9 13 - - o 9 15 o o o 9 18 o o o 10 14 - o o 10 12 o + o 10 20 o o o 11 21 o o o 11 13 o - o 11 15 + o o " + }, + { + "local_env": "I4/mmm\nZr (2c) [Sb]12[Dy@]34[Zr]562[Sb]2[Zr]781[Dy]3[Zr]139[Dy@@]%107[Dy]6[Zr]64([Zr]5281[Sb]96)[Sb]3%10\nDy (2e) [Sb]12[Dy]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@]672.[Dy]1[Dy]2[Sb]3[Dy]1[Dy]23\nSb (2e) [Sb]12[Zr]345[Zr]672[Zr]281[Zr]13[Dy]394[Dy]456[Dy]578[Dy]213[Dy]945", + "composition": "Dy2Sb2Zr2", + "cif_symmetrized": "data_DyZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural DyZrSb\n_chemical_formula_sum 'Dy4 Zr4 Sb4'\n_cell_volume 304.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_DyZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 8.86\n_cell_angle_alpha 103.96\n_cell_angle_beta 103.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyZrSb\n_chemical_formula_sum 'Dy2 Zr2 Sb2'\n_cell_volume 152.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.68 0.68 0.35 1.0\n Dy Dy5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", + "zmatrix": "Dy\nDy 1 3.9\nZr 1 3.6 2 101\nZr 3 3.0 1 65 2 -95\nSb 4 3.1 3 61 1 61\nSb 2 3.1 1 52 5 180", + "mbid": "mb-log-kvrh-00839", + "atom_sequences": "Dy Dy Zr Zr Sb Sb", + "atom_sequences_plusplus": "Dy Dy Zr Zr Sb Sb 4.28 4.28 8.86 103 103 90", + "crystal_text_llm": "4.3 4.3 8.9\n103 103 90\nDy\n0.68 0.68 0.35\nDy\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", + "slices": "Dy Dy Zr Zr Sb Sb 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 4 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o + + 2 5 - - - 2 5 - o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o o 2 4 o + o 3 5 - - - 3 5 o - - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "P6_3mc\nMo (2a) [N][Mo]([N])([N])([N])([N])[N]\nN (2b) [Mo]12[Mo]3[Mo@@]41[N@@]15[Mo@@]62[Mo@@]31[Mo@@]456\nN (6c) [Mo]12[Mo@@]34[Mo@]52[N@@]24[Mo@]41[Mo]3[Mo@]524\nMo (6c) [N][Mo]12([N])([N])[N][Mo]3N2[Mo]3[N]1", + "composition": "Mo8N8", + "cif_symmetrized": "data_MoN\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural MoN\n_chemical_formula_sum 'Mo8 N8'\n_cell_volume 163.84\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 6 0.02 0.51 0.25 1.0\n Mo Mo1 2 0.0 0.0 0.26 1.0\n N N2 6 0.17 0.33 0.99 1.0\n N N3 2 0.33 0.67 0.52 1.0\n", + "cif_p1": "data_MoN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoN\n_chemical_formula_sum 'Mo8 N8'\n_cell_volume 163.84\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.51 0.49 0.75 1.0\n Mo Mo1 1 0.02 0.51 0.25 1.0\n Mo Mo2 1 0.49 0.98 0.25 1.0\n Mo Mo3 1 0.51 0.02 0.75 1.0\n Mo Mo4 1 0.49 0.51 0.25 1.0\n Mo Mo5 1 0.98 0.49 0.75 1.0\n Mo Mo6 1 0.0 0.0 0.26 1.0\n Mo Mo7 1 0.0 0.0 0.76 1.0\n N N8 1 0.17 0.33 0.99 1.0\n N N9 1 0.33 0.17 0.49 1.0\n N N10 1 0.83 0.67 0.49 1.0\n N N11 1 0.83 0.17 0.49 1.0\n N N12 1 0.67 0.33 0.02 1.0\n N N13 1 0.17 0.83 0.99 1.0\n N N14 1 0.67 0.83 0.99 1.0\n N N15 1 0.33 0.67 0.52 1.0\n", + "zmatrix": "Mo\nMo 1 4.1\nMo 2 2.7 1 71\nMo 1 2.7 2 112 3 -136\nMo 3 2.7 2 60 1 48\nMo 1 2.7 4 60 5 -92\nMo 2 2.9 5 62 4 -48\nMo 7 2.8 4 46 1 -70\nN 8 2.1 1 50 4 124\nN 7 2.1 4 21 1 25\nN 6 2.2 1 52 5 29\nN 4 2.2 6 52 10 80\nN 5 2.2 12 57 10 -123\nN 9 2.9 1 93 2 -68\nN 1 2.2 14 51 9 -114\nN 5 2.2 2 52 3 64", + "mbid": "mb-log-kvrh-00842", + "atom_sequences": "Mo Mo Mo Mo Mo Mo Mo Mo N N N N N N N N", + "atom_sequences_plusplus": "Mo Mo Mo Mo Mo Mo Mo Mo N N N N N N N N 5.77 5.77 5.68 90 90 120", + "crystal_text_llm": "5.8 5.8 5.7\n90 90 119\nMo\n0.51 0.49 0.75\nMo\n0.02 0.51 0.25\nMo\n0.49 0.98 0.25\nMo\n0.51 0.02 0.75\nMo\n0.49 0.51 0.25\nMo\n0.98 0.49 0.75\nMo\n0.00 0.00 0.26\nMo\n0.00 0.00 0.76\nN\n0.17 0.33 0.99\nN\n0.33 0.17 0.49\nN\n0.83 0.67 0.49\nN\n0.83 0.17 0.49\nN\n0.67 0.33 0.02\nN\n0.17 0.83 0.99\nN\n0.67 0.83 0.99\nN\n0.33 0.67 0.52", + "slices": "Mo Mo N N 0 3 o - o 0 3 o o o 0 3 - - o 0 2 o o o 0 2 - - o 0 2 - o o 1 2 + + + 1 2 o o + 1 2 o + + 1 3 + o o 1 3 + + o 1 3 o o o " + }, + { + "local_env": "I4_1/a\nSi (8f) [Li][Si][Si]([Si][Li])([Si])[Li].[Li][Li].[Li][Li]\nLi (8f) [Li][Si][Si][Li].[Li][Si][Si][Si]([Si]([Si])[Li])[Li].[Li][Li]", + "composition": "Li8Si8", + "cif_symmetrized": "data_LiSi\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 9.34\n_cell_length_b 9.34\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural LiSi\n_chemical_formula_sum 'Li16 Si16'\n_cell_volume 501.91\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 16 0.08 0.36 0.57 1.0\n Si Si1 16 0.11 0.3 0.03 1.0\n", + "cif_p1": "data_LiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 7.21\n_cell_length_c 7.21\n_cell_angle_alpha 80.85\n_cell_angle_beta 66.49\n_cell_angle_gamma 66.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSi\n_chemical_formula_sum 'Li8 Si8'\n_cell_volume 250.96\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.8 0.03 1.0\n Li Li1 1 0.17 0.47 0.8 1.0\n Li Li2 1 0.44 0.03 0.7 1.0\n Li Li3 1 0.97 0.7 0.47 1.0\n Li Li4 1 0.86 0.2 0.97 1.0\n Li Li5 1 0.83 0.53 0.2 1.0\n Li Li6 1 0.56 0.97 0.3 1.0\n Li Li7 1 0.03 0.3 0.53 1.0\n Si Si8 1 0.71 0.84 0.94 1.0\n Si Si9 1 0.64 0.56 0.84 1.0\n Si Si10 1 0.05 0.94 0.66 1.0\n Si Si11 1 0.48 0.66 0.56 1.0\n Si Si12 1 0.29 0.16 0.06 1.0\n Si Si13 1 0.36 0.44 0.16 1.0\n Si Si14 1 0.95 0.06 0.34 1.0\n Si Si15 1 0.52 0.34 0.44 1.0\n", + "zmatrix": "Li\nLi 1 5.7\nLi 2 3.0 1 99\nLi 2 5.1 3 100 1 -74\nLi 3 4.2 2 70 4 52\nLi 4 2.9 1 31 2 92\nLi 4 2.9 6 60 1 -16\nLi 2 2.9 3 60 1 40\nSi 4 3.3 5 63 7 86\nSi 9 2.4 5 32 4 55\nSi 7 3.1 2 36 10 -111\nSi 11 2.4 10 35 2 -79\nSi 8 3.3 1 63 3 -86\nSi 13 2.4 1 32 8 -55\nSi 3 3.1 6 36 14 111\nSi 15 2.4 14 35 12 31", + "mbid": "mb-log-kvrh-00862", + "atom_sequences": "Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si 5.75 7.21 7.21 80 66 66", + "crystal_text_llm": "5.7 7.2 7.2\n80 66 66\nLi\n0.14 0.80 0.03\nLi\n0.17 0.47 0.80\nLi\n0.44 0.03 0.70\nLi\n0.97 0.70 0.47\nLi\n0.86 0.20 0.97\nLi\n0.83 0.53 0.20\nLi\n0.56 0.97 0.30\nLi\n0.03 0.30 0.53\nSi\n0.71 0.84 0.94\nSi\n0.64 0.56 0.84\nSi\n0.05 0.94 0.66\nSi\n0.48 0.66 0.56\nSi\n0.29 0.16 0.06\nSi\n0.36 0.44 0.16\nSi\n0.95 0.06 0.34\nSi\n0.52 0.34 0.44", + "slices": "Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si 0 1 o o - 0 5 - o o 0 3 - o o 0 10 o o - 0 4 - + - 0 8 - o - 0 8 o o - 0 14 - + o 0 6 - o o 0 11 o o - 0 9 o o - 0 13 o o o 0 2 o + - 0 12 o + o 1 7 o o o 1 12 o o + 1 4 - o o 1 9 - o o 1 9 o o o 1 3 - o o 1 5 - o + 1 8 - o o 1 15 o o o 1 2 o o o 1 13 o o + 1 11 o o o 1 10 o o o 2 11 o - o 2 10 o - o 2 10 + - o 2 9 o - o 2 7 o o o 2 12 o o + 2 4 - o o 2 6 o - o 2 3 o - o 2 8 o - o 2 15 o o o 2 14 o o o 3 11 o o o 3 11 + o o 3 5 o o o 3 7 + o o 3 9 o o o 3 6 o o o 3 8 o o o 3 13 + o o 3 15 + o o 3 14 o + o 3 10 + o o 4 12 o o + 4 12 + o + 4 8 o - o 4 6 o - + 4 9 o o o 4 15 o o + 4 13 o o + 4 10 + - o 4 14 o o + 4 7 + o o 4 5 o o + 5 13 o o o 5 13 + o o 5 15 o o o 5 14 o o o 5 9 o o - 5 11 o o o 5 6 o o o 5 12 + o o 5 7 + o o 5 8 o o - 6 11 o o o 6 10 o o o 6 12 o + o 6 14 - + o 6 14 o + o 6 7 o + o 6 8 o o - 6 13 o + o 6 15 o + o 7 14 - o o 7 10 o - o 7 15 - o o 7 15 o o o 7 11 - o o 7 9 - o o 7 12 o o o 7 13 o o o 8 9 o o o 8 12 o + + 8 10 + o o 9 13 o o + 9 11 o o o 10 14 - + o 10 11 o o o 11 15 o o o 12 14 - o o 12 13 o o o 13 15 o o o 14 15 o o o " + }, + { + "local_env": "R-3\nPd (1a) F[Pd](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[Pd].[Mg]", + "composition": "F6MgPd", + "cif_symmetrized": "data_MgPdF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 13.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgPdF6\n_chemical_formula_sum 'Mg3 Pd3 F18'\n_cell_volume 309.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 -0.0 0.0 0.5 1.0\n Pd Pd1 3 0.0 0.0 0.0 1.0\n F F2 18 0.01 0.64 0.75 1.0\n", + "cif_p1": "data_MgPdF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 56.03\n_cell_angle_beta 56.03\n_cell_angle_gamma 56.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdF6\n_chemical_formula_sum 'Mg1 Pd1 F6'\n_cell_volume 103.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.11 0.76 1.0\n F F1 1 0.11 0.76 0.38 1.0\n F F2 1 0.24 0.62 0.89 1.0\n F F3 1 0.89 0.24 0.62 1.0\n F F4 1 0.62 0.89 0.24 1.0\n F F5 1 0.76 0.38 0.11 1.0\n", + "zmatrix": "Mg\nPd 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 91 2 45\nF 1 2.0 4 89 3 -89\nF 1 2.0 3 89 5 91\nF 1 2.0 4 89 6 -77\nF 1 2.0 6 89 7 89", + "mbid": "mb-log-kvrh-00874", + "atom_sequences": "Mg Pd F F F F F F", + "atom_sequences_plusplus": "Mg Pd F F F F F F 5.44 5.44 5.44 56 56 56", + "crystal_text_llm": "5.4 5.4 5.4\n56 56 56\nMg\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.38 0.11 0.76\nF\n0.11 0.76 0.38\nF\n0.24 0.62 0.89\nF\n0.89 0.24 0.62\nF\n0.62 0.89 0.24\nF\n0.76 0.38 0.11", + "slices": "Mg Pd F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "P4/nmm\nGe (2a) [Hf]12[Hf]3[Ge]4[Ge@]56[Ge]1[Hf]([Ge]36)[Hf]4[Ge]25\nS (2c) S1[Hf]234S[Hf@@]56[Hf@@]71[S]145[Hf@@]7(S2)[Hf@]61S3\nHf (2c) [S][Hf]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", + "composition": "Ge2Hf2S2", + "cif_symmetrized": "data_HfGeS\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfGeS\n_chemical_formula_sum 'Hf2 Ge2 S2'\n_cell_volume 105.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.73 1.0\n Ge Ge1 2 0.0 0.0 0.0 1.0\n S S2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGeS\n_chemical_formula_sum 'Hf2 Ge2 S2'\n_cell_volume 105.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.75 0.75 0.73 1.0\n Hf Hf5 1 0.25 0.25 0.27 1.0\n Ge Ge2 1 0.25 0.75 0.0 1.0\n Ge Ge3 1 0.75 0.25 0.0 1.0\n S S0 1 0.75 0.75 0.38 1.0\n S S1 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Hf\nHf 1 4.4\nGe 2 2.8 1 111\nGe 3 2.6 2 63 1 101\nS 2 2.7 1 36 3 29\nS 1 2.7 2 36 5 -180", + "mbid": "mb-log-kvrh-00875", + "atom_sequences": "Hf Hf Ge Ge S S", + "atom_sequences_plusplus": "Hf Hf Ge Ge S S 3.64 3.64 7.97 90 90 90", + "crystal_text_llm": "3.6 3.6 8.0\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nGe\n0.25 0.75 0.00\nGe\n0.75 0.25 0.00\nS\n0.75 0.75 0.38\nS\n0.25 0.25 0.62", + "slices": "Hf Hf Ge Ge S S 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P6_3/mmc\nZr (2a) [Pd]1234[Pd]567[Pd]83[Pd]39[Pd]%10%111[Pd]12[Pd]27[Pd]7%126[Zr]645%10[Pd]43%11[Pd]12[Pd]%1264[Pd]897\nZr (2c) [Pd]1234[Pd]567[Pd]82[Pd]29[Pd]%10%111[Zr]1%1246[Pd]467[Pd]89[Pd]7%126[Pd]2%101[Pd]1%11[Pd]35[Pd]471\nPd (6g) [Pd]1234[Zr@]56[Pd]783[Pd]39%104[Pd]4%11%12[Zr@]%131[Pd@]12[Pd]273[Zr@]%111[Pd]1%10%12[Pd@@]5([Pd@@]64%13)[Zr]8921\nPd (6h) [Pd@@]123[Pd@]45[Zr@@]61[Pd]178[Zr@]95[Pd]5%10%11[Zr@@]24[Pd]245[Zr@]53[Pd]361[Pd]125[Pd]79%10[Pd]8%11431", + "composition": "Pd12Zr4", + "cif_symmetrized": "data_ZrPd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrPd3\n_chemical_formula_sum 'Zr4 Pd12'\n_cell_volume 264.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Zr Zr1 2 0.33 0.67 0.25 1.0\n Pd Pd2 6 0.0 0.5 0.0 1.0\n Pd Pd3 6 0.17 0.34 0.75 1.0\n", + "cif_p1": "data_ZrPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPd3\n_chemical_formula_sum 'Zr4 Pd12'\n_cell_volume 264.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.5 1.0\n Zr Zr1 1 0.0 0.0 0.0 1.0\n Zr Zr2 1 0.67 0.33 0.75 1.0\n Zr Zr3 1 0.33 0.67 0.25 1.0\n Pd Pd4 1 0.5 0.0 0.5 1.0\n Pd Pd5 1 0.5 0.5 0.5 1.0\n Pd Pd6 1 0.0 0.5 0.5 1.0\n Pd Pd7 1 0.5 0.0 0.0 1.0\n Pd Pd8 1 0.5 0.5 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n Pd Pd10 1 0.17 0.34 0.75 1.0\n Pd Pd11 1 0.17 0.83 0.75 1.0\n Pd Pd12 1 0.66 0.83 0.75 1.0\n Pd Pd13 1 0.83 0.66 0.25 1.0\n Pd Pd14 1 0.83 0.17 0.25 1.0\n Pd Pd15 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 4.7\nZr 1 4.0 2 125\nZr 1 4.0 2 55 3 60\nPd 1 2.9 3 45 4 90\nPd 5 2.9 1 60 4 35\nPd 1 2.9 6 60 4 -55\nPd 2 2.9 5 59 4 110\nPd 8 2.9 2 60 4 -35\nPd 2 2.9 9 60 4 55\nPd 6 2.9 7 60 3 -1\nPd 11 2.8 7 61 6 110\nPd 11 2.8 12 60 6 55\nPd 6 2.9 9 35 4 -121\nPd 14 2.8 5 45 8 -45\nPd 14 2.8 15 60 9 55", + "mbid": "mb-log-kvrh-00878", + "atom_sequences": "Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 5.71 5.71 9.36 90 90 120", + "crystal_text_llm": "5.7 5.7 9.4\n90 90 119\nZr\n0.00 0.00 0.50\nZr\n0.00 0.00 0.00\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.00\nPd\n0.50 0.50 0.00\nPd\n0.00 0.50 0.00\nPd\n0.17 0.34 0.75\nPd\n0.17 0.83 0.75\nPd\n0.66 0.83 0.75\nPd\n0.83 0.66 0.25\nPd\n0.83 0.17 0.25\nPd\n0.34 0.17 0.25", + "slices": "Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 13 - - o 0 12 - - o 0 5 - - o 0 5 o o o 0 14 - o o 0 6 o o o 0 6 o - o 0 4 - o o 0 4 o o o 0 11 o - o 0 15 o o o 0 10 o o o 1 12 - - - 1 13 - - o 1 8 - - o 1 8 o o o 1 9 o o o 1 9 o - o 1 14 - o o 1 7 - o o 1 7 o o o 1 11 o - - 1 10 o o - 1 15 o o o 2 4 o o o 2 7 o o + 2 11 o - o 2 11 + o o 2 5 o o o 2 8 o o + 2 12 o o o 2 12 o - o 2 10 o o o 2 10 + o o 2 6 + o o 2 9 + o + 3 9 o o o 3 6 o o o 3 14 - o o 3 14 o + o 3 13 - o o 3 13 o o o 3 15 o + o 3 15 o o o 3 8 o o o 3 5 o o o 3 7 o + o 3 4 o + o 4 11 o - o 4 6 o - o 4 6 + o o 4 15 o o o 4 5 o o o 4 5 o - o 4 12 o - o 4 14 o o o 5 10 o o o 5 12 o o o 5 6 o o o 5 6 + o o 5 15 o o o 5 13 o o o 6 14 - o o 6 13 - o o 6 10 o o o 6 11 o o o 7 11 o - - 7 9 o - o 7 9 + o o 7 15 o o o 7 8 o o o 7 8 o - o 7 12 o - - 7 14 o o o 8 10 o o - 8 12 o o - 8 9 o o o 8 9 + o o 8 15 o o o 8 13 o o o 9 14 - o o 9 13 - o o 9 10 o o - 9 11 o o - 10 12 - - o 10 12 o o o 10 11 o o o 10 11 o - o 11 12 - o o 11 12 o o o 13 15 o o o 13 15 + + o 13 14 o + o 13 14 o o o 14 15 o o o 14 15 + o o " + }, + { + "local_env": "Immm\nC (1a) [B][C][B]\nB (2g) [B]B([C])[B]\nB (2h) [B]B([B])[B]\nEr (2j) B1=B[C]2[Er@@]3([C]([B]1)B=B[B]2)B1B=BB3B=B1", + "composition": "CB4Er2", + "cif_symmetrized": "data_Er2B4C\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.26\n_cell_length_b 6.56\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Er2B4C\n_chemical_formula_sum 'Er4 B8 C2'\n_cell_volume 158.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.5 0.27 1.0\n B B1 4 0.0 0.13 0.5 1.0\n B B2 4 0.0 0.23 0.0 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Er2B4C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 77.97\n_cell_angle_beta 71.79\n_cell_angle_gamma 71.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2B4C\n_chemical_formula_sum 'Er2 B4 C1'\n_cell_volume 79.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.27 0.23 0.23 1.0\n Er Er1 1 0.73 0.77 0.77 1.0\n B B2 1 0.5 0.37 0.63 1.0\n B B3 1 0.5 0.63 0.37 1.0\n B B4 1 0.0 0.77 0.23 1.0\n B B5 1 0.0 0.23 0.77 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Er\nEr 1 5.1\nB 1 2.7 2 19\nB 3 1.8 1 71 2 0\nB 4 1.9 1 68 3 -133\nB 3 1.9 1 68 4 133\nC 1 2.4 6 123 5 -125", + "mbid": "mb-log-kvrh-00884", + "atom_sequences": "Er Er B B B B C", + "atom_sequences_plusplus": "Er Er B B B B C 3.26 5.21 5.21 77 71 71", + "crystal_text_llm": "3.3 5.2 5.2\n77 71 71\nEr\n0.27 0.23 0.23\nEr\n0.73 0.77 0.77\nB\n0.50 0.37 0.63\nB\n0.50 0.63 0.37\nB\n0.00 0.77 0.23\nB\n0.00 0.23 0.77\nC\n0.00 0.00 0.00", + "slices": "Er Er B B B B C 0 6 o o o 0 6 + o o 0 5 o o - 0 5 o o o 0 5 + o - 0 4 o - o 0 4 o o o 0 4 + - o 0 3 o - o 0 3 - o o 0 3 o o o 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 2 o o o 1 2 + o o 1 2 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 6 o + + 1 6 + + + 1 4 o o + 1 4 + o o 1 4 + o + 2 5 o o o 2 5 + o o 2 3 o o o 3 4 o o o 3 4 + o o 4 6 o + o 5 6 o o + " + }, + { + "local_env": "P-3m1\nS (1a) O1[Dy]2O[Dy]3S452([Dy]1O3)[Dy]1O[Dy]5O[Dy]4O1\nO (2d) [Dy]O[Dy]1O[Dy]O[Dy]O1\nDy (2d) [O][Dy]([S])([S])([O])([O])[O].[S]", + "composition": "Dy2O2S", + "cif_symmetrized": "data_Dy2SO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Dy2SO2\n_chemical_formula_sum 'Dy2 S1 O2'\n_cell_volume 83.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.33 0.67 0.28 1.0\n S S1 1 0.0 0.0 0.0 1.0\n O O2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Dy2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2SO2\n_chemical_formula_sum 'Dy2 S1 O2'\n_cell_volume 83.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.67 0.33 0.72 1.0\n Dy Dy4 1 0.33 0.67 0.28 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.67 0.33 0.37 1.0\n O O1 1 0.33 0.67 0.63 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nS 2 2.9 1 106\nO 2 2.3 1 38 3 -43\nO 1 2.3 2 38 4 -180", + "mbid": "mb-log-kvrh-00890", + "atom_sequences": "Dy Dy S O O", + "atom_sequences_plusplus": "Dy Dy S O O 3.81 3.81 6.61 90 90 120", + "crystal_text_llm": "3.8 3.8 6.6\n90 90 119\nDy\n0.67 0.33 0.72\nDy\n0.33 0.67 0.28\nS\n0.00 0.00 0.00\nO\n0.67 0.33 0.37\nO\n0.33 0.67 0.63", + "slices": "Dy Dy S O O 0 4 o o o 0 4 o - o 0 4 + o o 0 3 o o o 0 2 + o + 0 2 + + + 0 2 o o + 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 4 - - - 2 4 o - - 2 4 o o - 2 3 - o o 2 3 - - o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (2c) O1[Ti]234[Eu@]56[Ti]781[Eu@@]2([Eu@]357)[Eu@]468\nO (2e) O1[Ti]234[Eu@]56[Eu]781[Eu@@]2([Eu@]357)[Eu@]468\nEu (2e) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O]", + "composition": "Eu2O4Ti", + "cif_symmetrized": "data_Eu2TiO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 12.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu2TiO4\n_chemical_formula_sum 'Eu4 Ti2 O8'\n_cell_volume 190.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 4 0.0 0.0 0.36 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.16 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Eu2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 6.81\n_cell_angle_alpha 106.73\n_cell_angle_beta 106.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2TiO4\n_chemical_formula_sum 'Eu2 Ti1 O4'\n_cell_volume 95.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.36 0.36 0.71 1.0\n Eu Eu1 1 0.64 0.64 0.29 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n O O3 1 0.16 0.16 0.33 1.0\n O O4 1 0.84 0.84 0.67 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Eu\nEu 1 3.8\nTi 2 3.3 1 76\nO 3 2.0 1 0 2 -180\nO 2 2.4 1 47 4 180\nO 3 2.0 2 54 4 119\nO 3 2.0 2 54 6 123", + "mbid": "mb-log-kvrh-00891", + "atom_sequences": "Eu Eu Ti O O O O", + "atom_sequences_plusplus": "Eu Eu Ti O O O O 3.92 3.92 6.81 106 106 90", + "crystal_text_llm": "3.9 3.9 6.8\n106 106 90\nEu\n0.36 0.36 0.71\nEu\n0.64 0.64 0.29\nTi\n0.00 0.00 0.00\nO\n0.16 0.16 0.33\nO\n0.84 0.84 0.67\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Eu Eu Ti O O O O 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "I4/mcm\nO (2a) [Ti]O[Ti]\nSr (2b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (4h) O1[Ti]2[Sr][Ti]1[Sr]2", + "composition": "O6Sr2Ti2", + "cif_symmetrized": "data_SrTiO3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SrTiO3\n_chemical_formula_sum 'Sr4 Ti4 O12'\n_cell_volume 245.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ti Ti1 4 0.0 0.0 0.0 1.0\n O O2 8 0.23 0.27 0.0 1.0\n O O3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_SrTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.58\n_cell_angle_alpha 119.93\n_cell_angle_beta 119.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiO3\n_chemical_formula_sum 'Sr2 Ti2 O6'\n_cell_volume 122.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Sr Sr9 1 0.25 0.75 0.5 1.0\n Ti Ti6 1 0.5 0.5 0.0 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n O O0 1 0.77 0.27 0.0 1.0\n O O1 1 0.73 0.77 0.0 1.0\n O O2 1 0.27 0.23 0.0 1.0\n O O3 1 0.23 0.73 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nTi 1 3.4 2 55\nTi 2 3.4 1 55 3 90\nO 3 2.0 1 58 4 -124\nO 3 2.0 5 90 2 132\nO 3 2.0 4 5 1 45\nO 3 2.0 2 51 7 120\nO 4 2.0 2 55 1 60\nO 3 2.0 1 55 2 60", + "mbid": "mb-log-kvrh-00900", + "atom_sequences": "Sr Sr Ti Ti O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ti Ti O O O O O O 5.57 5.57 5.58 119 119 90", + "crystal_text_llm": "5.6 5.6 5.6\n119 119 89\nSr\n0.75 0.25 0.50\nSr\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nTi\n0.00 0.00 0.00\nO\n0.77 0.27 0.00\nO\n0.73 0.77 0.00\nO\n0.27 0.23 0.00\nO\n0.23 0.73 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Ti Ti O O O O O O 0 6 o o o 0 6 + o + 0 7 o - o 0 7 + o + 0 9 o o o 0 9 o - o 0 5 o o + 0 5 o - o 0 8 o o o 0 8 + o o 0 4 o o o 0 4 o o + 1 7 o o o 1 7 o o + 1 4 - o o 1 4 o + + 1 8 o + o 1 8 o o o 1 5 - o o 1 5 o o + 1 6 o + + 1 6 o o o 1 9 - o o 1 9 o o o 2 8 o o - 2 6 o o o 2 7 o o o 2 4 o o o 2 5 o o o 2 9 o o o 3 9 - - - 3 5 - - o 3 4 - o o 3 7 o - o 3 6 o o o 3 8 o o o " + }, + { + "local_env": "P6/mmm\nEu (1a) [Cu]1234[Al@]56[Al@]73[Cu]389[Al@]%102[Al@]21[Cu]1%115[Eu]5%1243[Cu]34%13[Al@]%14%15[Al@@]61[Cu]1%12%14[Al@]2%11[Al@]31[Al@]14[Al@]8%10[Cu]251[Al@@]79[Al@]%13%152\nCu (2c) [Cu]123[Eu]4567[Al]89%102[Eu]2%11%121[Al]1%1334[Al]34%146[Cu]65[Al]5%1578[Al]789%12[Cu]92[Al]%1113([Cu]%10%13457)[Eu]%146%1589\nAl (3g) [Cu]1234[Al]567[Al]891[Eu]1%102[Eu]2%119[Cu]968[Al]68%124[Cu]4%131[Eu]135[Eu]379[Al]58%131[Al]%10264[Cu]%11%1235", + "composition": "Al3Cu2Eu", + "cif_symmetrized": "data_EuAl3Cu2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural EuAl3Cu2\n_chemical_formula_sum 'Eu1 Al3 Cu2'\n_cell_volume 105.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_EuAl3Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAl3Cu2\n_chemical_formula_sum 'Eu1 Al3 Cu2'\n_cell_volume 105.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n Cu Cu4 1 0.0 0.67 0.33 1.0\n Cu Cu5 1 0.0 0.33 0.67 1.0\n", + "zmatrix": "Eu\nAl 1 3.4\nAl 2 2.7 1 67\nAl 2 2.7 1 67 3 142\nCu 4 2.6 2 58 1 70\nCu 3 2.6 2 58 1 -70", + "mbid": "mb-log-kvrh-00902", + "atom_sequences": "Eu Al Al Al Cu Cu", + "atom_sequences_plusplus": "Eu Al Al Al Cu Cu 4.12 5.43 5.43 120 90 90", + "crystal_text_llm": "4.1 5.4 5.4\n120 90 90\nEu\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00\nCu\n0.00 0.67 0.33\nCu\n0.00 0.33 0.67", + "slices": "Eu Al Al Al Cu Cu 0 1 - - - 0 1 - o o 0 1 o - - 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o o 0 5 o - - 0 5 o o - 0 5 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o + 3 5 o o - 3 5 + o - 3 4 o o o 3 4 + o o " + }, + { + "local_env": "C2/m\nGa (1d) [Ga]12[Co]3456[Co]7891[Y]1%105[Y]5%114[Y]4%123[Y]367[Y]678[Co]8%13%142[Y]916[Y]%10%11%13[Co]548[Y]%1237%14\nY (2i) [Ga]12[Co@]34[Co]5[Y]6784[Co@@]41[Y@@]12[Y]3[Co]2371[Co]1798[Y@]5([Y@@]1([Co]64)[Ga]27)[Ga]39\nY (2i) [Ga]12[Y]345[Co]672[Y@@]28[Co]9%101[Y@@]14[Co@@]45[Y@@]53[Co]3[Y]%116%10([Co@]29[Co]%11[Y@@]145)[Co@]783\nCo (2i) [Y@]123[Y@]45[Y]6783[Y]39%102[Y@]21[Co]1%114[Y]456[Co]579[Y]321[Co]8%10%1145\nCo (2i) [Y]12[Y@]34[Co]562[Y@]23[Y]374[Co@@]48[Y]9%101[Ga]4[Co]63%10([Y@@]529)[Ga]78", + "composition": "Co4GaY4", + "cif_symmetrized": "data_Y4GaCo4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.17\n_cell_length_b 4.07\n_cell_length_c 8.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Y4GaCo4\n_chemical_formula_sum 'Y8 Ga2 Co8'\n_cell_volume 346.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.11 0.5 0.88 1.0\n Y Y1 4 0.25 0.5 0.34 1.0\n Ga Ga2 2 0.0 0.5 0.5 1.0\n Co Co3 4 0.04 0.0 0.35 1.0\n Co Co4 4 0.09 0.0 0.12 1.0\n", + "cif_p1": "data_Y4GaCo4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 5.48\n_cell_length_c 8.93\n_cell_angle_alpha 108.88\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4GaCo4\n_chemical_formula_sum 'Y4 Ga1 Co4'\n_cell_volume 173.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y5 1 0.25 0.51 0.66 1.0\n Y Y6 1 0.75 0.49 0.34 1.0\n Y Y7 1 0.61 0.22 0.88 1.0\n Y Y8 1 0.39 0.78 0.12 1.0\n Ga Ga4 1 0.5 0.0 0.5 1.0\n Co Co0 1 0.96 0.93 0.65 1.0\n Co Co1 1 0.04 0.07 0.35 1.0\n Co Co2 1 0.91 0.82 0.88 1.0\n Co Co3 1 0.09 0.18 0.12 1.0\n", + "zmatrix": "Y\nY 1 3.5\nY 1 3.5 2 103\nY 2 3.5 1 103 3 -180\nGa 1 3.2 3 57 2 37\nCo 2 2.9 1 55 5 -121\nCo 5 2.5 1 58 2 -69\nCo 6 2.3 1 65 3 -34\nCo 7 2.3 2 65 4 34", + "mbid": "mb-log-kvrh-00904", + "atom_sequences": "Y Y Y Y Ga Co Co Co Co", + "atom_sequences_plusplus": "Y Y Y Y Ga Co Co Co Co 4.07 5.48 8.93 108 90 111", + "crystal_text_llm": "4.1 5.5 8.9\n108 90 111\nY\n0.25 0.51 0.66\nY\n0.75 0.49 0.34\nY\n0.61 0.22 0.88\nY\n0.39 0.78 0.12\nGa\n0.50 0.00 0.50\nCo\n0.96 0.93 0.65\nCo\n0.04 0.07 0.35\nCo\n0.91 0.82 0.88\nCo\n0.09 0.18 0.12", + "slices": "Y Y Y Y Ga Co Co Co Co 0 4 - o o 0 4 o o o 0 4 o + o 0 1 - o o 0 1 o o o 0 2 - o o 0 2 o o o 0 2 o + o 0 5 - o o 0 5 - - o 0 5 o o o 0 7 - o o 0 7 o o o 0 6 o o o 1 8 o o o 1 8 + o o 1 6 o o o 1 6 + o o 1 6 + + o 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o + o 1 4 o o o 1 4 + + o 1 5 o o o 2 5 - - o 2 5 o - o 2 8 o o + 2 8 + o + 2 7 - - o 2 7 o o o 2 7 o - o 2 3 o o + 2 3 o - + 2 3 + o + 2 4 o o o 3 8 o + o 3 8 o o o 3 8 + + o 3 7 - o - 3 7 o o - 3 6 o + o 3 6 + + o 3 4 o + o 4 5 - - o 4 5 o - o 4 6 o o o 4 6 + o o 5 7 o o o 5 6 + + o 6 8 o o o 7 8 + + + " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Pd@]34[Ga]5[Pd@@]62[Ti@@]27[Pd@@]81[Ga]3[Pd@@]13[Ti@]94[Pd@@]45[Ga]6[Pd]7([Ga]81)([Ti]29)[Ga]34\nPd (2c) [Ti]1[Ti]2[Ga]3[Pd]456([Ga]1[Ti][Ti]35[Ga]24)[Ga]1[Ti]2[Ga]6[Ti]12\nGa (2d) [Pd]12[Ti@]34[Pd]567[Ti@]82[Pd]29%10[Ti@]%111[Pd]13([Ti@]45[Pd]([Ti@@]2%111)[Ti@@]689)[Ga]7%10", + "composition": "Ga2Pd2Ti2", + "cif_symmetrized": "data_TiGaPd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiGaPd\n_chemical_formula_sum 'Ti2 Ga2 Pd2'\n_cell_volume 92.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.75 1.0\n Pd Pd2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TiGaPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaPd\n_chemical_formula_sum 'Ti2 Ga2 Pd2'\n_cell_volume 92.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.25 1.0\n Ga Ga3 1 0.33 0.67 0.75 1.0\n Pd Pd4 1 0.67 0.33 0.75 1.0\n Pd Pd5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 2.7\nGa 1 2.9 2 62\nGa 2 2.9 3 80 1 -129\nPd 4 2.6 3 46 2 90\nPd 3 2.6 4 46 2 90", + "mbid": "mb-log-kvrh-00909", + "atom_sequences": "Ti Ti Ga Ga Pd Pd", + "atom_sequences_plusplus": "Ti Ti Ga Ga Pd Pd 4.45 4.45 5.4 90 90 120", + "crystal_text_llm": "4.5 4.5 5.4\n90 90 120\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.67 0.33 0.25\nGa\n0.33 0.67 0.75\nPd\n0.67 0.33 0.75\nPd\n0.33 0.67 0.25", + "slices": "Ti Ti Ga Ga Pd Pd 0 3 - - - 0 3 o - - 0 3 o o - 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o - 0 1 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o - 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "P6_3mc\nHo (2a) [Ho]12[Cu]3[Sn@]45[Cu]2[Sn@@]26[Cu]1[Sn@@]13[Ho]3752[Cu]254[Sn]4[Cu]867[Ho]6754[Cu]13([Sn]26)[Sn]87\nSn (2b) [Ho]12[Ho@]34[Cu]561[Ho]1[Ho@]75[Cu@@]54[Sn@]46[Cu]623[Ho]2[Ho@]56[Cu]1742\nCu (2b) [Ho]12[Ho]3[Sn]4[Ho@@]56[Sn@@]71[Cu]1835[Sn@]32[Ho]2[Ho]413[Sn@@]82[Ho]67", + "composition": "Cu2Ho2Sn2", + "cif_symmetrized": "data_HoCuSn\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural HoCuSn\n_chemical_formula_sum 'Ho2 Cu2 Sn2'\n_cell_volume 127.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.81 1.0\n Sn Sn2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_HoCuSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCuSn\n_chemical_formula_sum 'Ho2 Cu2 Sn2'\n_cell_volume 127.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 1.0 1.0\n Ho Ho1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.31 1.0\n Cu Cu3 1 0.33 0.67 0.81 1.0\n Sn Sn4 1 0.67 0.33 0.73 1.0\n Sn Sn5 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Ho\nHo 1 3.6\nCu 2 2.9 1 117\nCu 1 2.9 2 63 3 60\nSn 4 2.7 3 41 2 97\nSn 3 2.7 2 71 4 -76", + "mbid": "mb-log-kvrh-00913", + "atom_sequences": "Ho Ho Cu Cu Sn Sn", + "atom_sequences_plusplus": "Ho Ho Cu Cu Sn Sn 4.52 4.52 7.22 90 90 120", + "crystal_text_llm": "4.5 4.5 7.2\n90 90 119\nHo\n0.00 0.00 1.00\nHo\n0.00 0.00 0.50\nCu\n0.67 0.33 0.31\nCu\n0.33 0.67 0.81\nSn\n0.67 0.33 0.73\nSn\n0.33 0.67 0.23", + "slices": "Ho Ho Cu Cu Sn Sn 0 4 - - o 0 4 - o o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 2 - - + 0 2 - o + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 4 - - o 1 4 - o o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 2 5 o - o 2 5 o o o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "P1\nAg (1a) Cl[Ag](Cl)(Cl)(Cl)(Cl)Cl\nCl (1a) Cl[Ag].[Ag]\nCl (1a) Cl[Ag].[Ag]\nCl (1a) Cl[Ag].[Rb].[Ag]\nRb (1a) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "AgCl3Rb", + "cif_symmetrized": "data_RbAgCl3\n_symmetry_space_group_name_H-M Pm\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 6\n_chemical_formula_structural RbAgCl3\n_chemical_formula_sum 'Rb1 Ag1 Cl3'\n_cell_volume 137.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.99 1.0\n Ag Ag1 1 0.5 0.5 0.49 1.0\n Cl Cl2 1 0.49 0.0 0.49 1.0\n Cl Cl3 1 0.5 0.5 0.99 1.0\n Cl Cl4 1 1.0 0.5 0.49 1.0\n", + "cif_p1": "data_RbAgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.17\n_cell_angle_alpha 90.06\n_cell_angle_beta 89.98\n_cell_angle_gamma 90.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgCl3\n_chemical_formula_sum 'Rb1 Ag1 Cl3'\n_cell_volume 137.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 1.0 0.0 0.99 1.0\n Ag Ag1 1 0.5 0.5 0.49 1.0\n Cl Cl2 1 1.0 0.49 0.49 1.0\n Cl Cl3 1 0.5 0.5 0.99 1.0\n Cl Cl4 1 0.5 1.0 0.49 1.0\n", + "zmatrix": "Rb\nAg 1 4.5\nCl 2 2.6 1 55\nCl 2 2.6 3 90 1 45\nCl 2 2.6 4 89 3 -90", + "mbid": "mb-log-kvrh-00914", + "atom_sequences": "Rb Ag Cl Cl Cl", + "atom_sequences_plusplus": "Rb Ag Cl Cl Cl 5.17 5.17 5.17 90 89 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 89 90\nRb\n1.00 0.00 0.99\nAg\n0.50 0.50 0.49\nCl\n1.00 0.49 0.49\nCl\n0.50 0.50 0.99\nCl\n0.50 1.00 0.49", + "slices": "Rb Ag Cl Cl Cl 0 4 o - o 0 4 o - + 0 4 + - o 0 4 + - + 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 o - o 0 2 o - + 1 2 - o o 1 2 o o o 1 4 o - o 1 4 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Cmcm\nCo (2c) [Er][Si]123[Er@]45[Er]673[Er@]31[Si][Co]2([Si]4)([Si]56)[Si]73\nSi (2c) [Si]1[Co]234[Si][Co]567[Si]84[Co]1([Si][Co]8([Er]2)([Er]3)[Si]7)([Er]5)[Er]6\nEr (2c) [Si]1[Co]2[Si][Co]3[Si][Co]4[Si][Co]1[Si]1[Er@]5([Si]2[Si][Si]35)[Si]4[Si]1\nSi (2c) [Si][Si]1([Er])([Er])([Er])[Si][Er][Co]1", + "composition": "Co2Er2Si4", + "cif_symmetrized": "data_ErCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.99\n_cell_length_b 16.22\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ErCoSi2\n_chemical_formula_sum 'Er4 Co4 Si8'\n_cell_volume 256.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_ErCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.99\n_cell_length_c 8.35\n_cell_angle_alpha 103.81\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErCoSi2\n_chemical_formula_sum 'Er2 Co2 Si4'\n_cell_volume 128.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er6 1 0.25 0.89 0.79 1.0\n Er Er7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.92 1.0\n Si Si3 1 0.25 0.54 0.08 1.0\n", + "zmatrix": "Er\nEr 1 5.4\nCo 1 3.0 2 36\nCo 2 3.0 1 36 3 180\nSi 3 2.3 4 38 2 -90\nSi 4 2.3 3 38 5 -180\nSi 3 2.2 1 68 5 -139\nSi 4 2.2 2 68 6 139", + "mbid": "mb-log-kvrh-00916", + "atom_sequences": "Er Er Co Co Si Si Si Si", + "atom_sequences_plusplus": "Er Er Co Co Si Si Si Si 3.97 3.99 8.35 103 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n103 90 90\nEr\n0.25 0.89 0.79\nEr\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.92\nSi\n0.25 0.54 0.08", + "slices": "Er Er Co Co Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 3 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o - - 1 6 o o - 1 5 o - o 1 5 o o o 1 2 o o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 2 6 o o o 3 5 - o o 3 5 o o o 3 7 o o o 3 4 o o o 3 4 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P4/mmm\nY (1a) [Ga][Y]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Y]234[Y]561([Ga]2)[Ga][Y]127([Ga]5)[Ga]6[Y]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (4i) [Ga]1[Y]23[Ga][Y]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", + "composition": "CoGa5Y", + "cif_symmetrized": "data_YGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural YGa5Co\n_chemical_formula_sum 'Y1 Ga5 Co1'\n_cell_volume 122.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGa5Co\n_chemical_formula_sum 'Y1 Ga5 Co1'\n_cell_volume 122.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Y\nGa 1 3.0\nGa 2 2.6 1 135\nGa 2 3.0 1 60 3 55\nGa 4 2.6 3 49 2 180\nGa 1 3.0 2 60 4 -71\nCo 2 2.5 3 59 4 45", + "mbid": "mb-log-kvrh-00920", + "atom_sequences": "Y Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Y Ga Ga Ga Ga Ga Co 4.24 4.24 6.83 90 90 90", + "crystal_text_llm": "4.2 4.2 6.8\n90 90 90\nY\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Y Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "P4/mmm\nPt (1a) [Pt]1[Pt]2[Pt@@]34[Pt]1[Sn@]15[Pt@]67[Sn@@]82[Pt@@]26[Sn@]64[Pt]4918[Sn@]13[Pt]574[Pt]2691\nSi (1b) [Pt]12[Pt]3[Pt@@]45[Pt@]62[Pt@@]27[Pt@]81[Pt@@]13[Si]4628[Pt@@]571\nSn (1c) [Pt@@]123[Pt@]45[Pt]673[Pt@@]38[Pt]9%102[Pt@@]21[Pt@@]14[Pt]4%115[Sn@]6%10[Pt]521[Pt@]39[Pt@]%115[Pt@@]784\nPt (4i) [Pt]1[Si@]23[Pt@@]45[Pt]6783[Si@@]31[Pt@]17[Sn@]79[Pt@@]26[Pt@]47[Sn@@]25[Pt@]83[Pt@@]192", + "composition": "Pt5SiSn", + "cif_symmetrized": "data_SiSnPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SiSnPt5\n_chemical_formula_sum 'Si1 Sn1 Pt5'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.5 1.0\n Sn Sn1 1 0.5 0.5 0.0 1.0\n Pt Pt2 4 0.0 0.5 0.3 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SiSnPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnPt5\n_chemical_formula_sum 'Si1 Sn1 Pt5'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.5 1.0\n Sn Sn1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.0 0.5 0.3 1.0\n Pt Pt3 1 0.0 0.5 0.7 1.0\n Pt Pt4 1 0.5 0.0 0.3 1.0\n Pt Pt5 1 0.5 0.0 0.7 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSn 1 4.5\nPt 1 2.5 2 35\nPt 1 2.5 3 72 2 130\nPt 1 2.5 3 70 2 10\nPt 1 2.5 4 70 5 61\nPt 2 2.8 3 61 5 72", + "mbid": "mb-log-kvrh-00928", + "atom_sequences": "Si Sn Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Si Sn Pt Pt Pt Pt Pt 4.01 4.01 7.1 90 90 90", + "crystal_text_llm": "4.0 4.0 7.1\n90 90 90\nSi\n0.00 0.00 0.50\nSn\n0.50 0.50 0.00\nPt\n0.00 0.50 0.30\nPt\n0.00 0.50 0.70\nPt\n0.50 0.00 0.30\nPt\n0.50 0.00 0.70\nPt\n0.00 0.00 0.00", + "slices": "Si Sn Pt Pt Pt Pt Pt 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o o o 0 2 o - o 0 2 o o o 0 3 o - o 0 3 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 3 o o - 1 3 + o - 1 2 o o o 1 2 + o o 1 5 o o - 1 5 o + - 1 4 o o o 1 4 o + o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "P4/mmm\nTb (1a) [Ga][Tb]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Tb]2345[Tb]671([Ga]2)[Ga][Tb]127([Ga]5[Tb]([Ga]3)([Ga]4)([Ga]1)[Ga]2)[Ga]6\nGa (4i) [Ga]1[Tb]23[Ga][Tb]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", + "composition": "CoGa5Tb", + "cif_symmetrized": "data_TbGa5Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TbGa5Co\n_chemical_formula_sum 'Tb1 Ga5 Co1'\n_cell_volume 121.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TbGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa5Co\n_chemical_formula_sum 'Tb1 Ga5 Co1'\n_cell_volume 121.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Tb\nGa 1 3.0\nGa 2 2.6 1 135\nGa 2 3.0 1 60 3 55\nGa 4 2.6 3 49 2 180\nGa 1 3.0 2 60 4 -71\nCo 2 2.5 3 59 4 45", + "mbid": "mb-log-kvrh-00932", + "atom_sequences": "Tb Ga Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Tb Ga Ga Ga Ga Ga Co 4.21 4.21 6.82 90 90 90", + "crystal_text_llm": "4.2 4.2 6.8\n90 90 90\nTb\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", + "slices": "Tb Ga Ga Ga Ga Ga Co 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "Pm-3m\nNp (1a) [Sn][Np]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Np]234[Sn][Np]561[Sn]14[Np]4([Sn]2)([Sn]3)[Sn][Np]1([Sn]5)([Sn]6)[Sn]4", + "composition": "NpSn3", + "cif_symmetrized": "data_NpSn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NpSn3\n_chemical_formula_sum 'Np1 Sn3'\n_cell_volume 101.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NpSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSn3\n_chemical_formula_sum 'Np1 Sn3'\n_cell_volume 101.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Np\nSn 1 3.3\nSn 1 3.3 2 60\nSn 2 3.3 3 60 1 71", + "mbid": "mb-log-kvrh-00945", + "atom_sequences": "Np Sn Sn Sn", + "atom_sequences_plusplus": "Np Sn Sn Sn 4.66 4.66 4.66 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nNp\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", + "slices": "Np Sn Sn Sn 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P4_2/nmc\nCr (2a) [N][Cr]([N])([N])[N]\nLi (4d) [Li][N]([Li])([Li])[Li].[Li][N][Li].[Li][N].[N]\nLi (8f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nN (8g) [Li][N]([Cr])([Li])[Li].[Li][Li].[Li]", + "composition": "Cr2Li12N8", + "cif_symmetrized": "data_Li6CrN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6CrN4\n_chemical_formula_sum 'Li12 Cr2 N8'\n_cell_volume 205.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.22 0.22 0.5 1.0\n Li Li1 4 0.0 0.5 0.1 1.0\n Cr Cr2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.23 0.81 1.0\n", + "cif_p1": "data_Li6CrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6CrN4\n_chemical_formula_sum 'Li12 Cr2 N8'\n_cell_volume 205.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.6 1.0\n Li Li1 1 0.5 0.0 0.9 1.0\n Li Li2 1 0.5 0.0 0.4 1.0\n Li Li3 1 0.0 0.5 0.1 1.0\n Li Li4 1 0.22 0.22 0.5 1.0\n Li Li5 1 0.78 0.78 0.5 1.0\n Li Li6 1 0.72 0.72 0.0 1.0\n Li Li7 1 0.28 0.28 0.0 1.0\n Li Li8 1 0.78 0.22 0.5 1.0\n Li Li9 1 0.22 0.78 0.5 1.0\n Li Li10 1 0.28 0.72 0.0 1.0\n Li Li11 1 0.72 0.28 0.0 1.0\n Cr Cr12 1 0.5 0.5 0.5 1.0\n Cr Cr13 1 0.0 0.0 0.0 1.0\n N N14 1 0.27 0.5 0.31 1.0\n N N15 1 0.73 0.5 0.31 1.0\n N N16 1 0.77 0.0 0.19 1.0\n N N17 1 0.23 0.0 0.19 1.0\n N N18 1 0.5 0.27 0.69 1.0\n N N19 1 0.5 0.73 0.69 1.0\n N N20 1 0.0 0.77 0.81 1.0\n N N21 1 0.0 0.23 0.81 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 2 2.4 1 73\nLi 1 2.4 3 78 2 180\nLi 1 2.4 3 8 2 -90\nLi 5 5.2 1 82 3 0\nLi 6 2.5 4 57 5 119\nLi 4 2.4 5 54 3 0\nLi 3 2.4 2 78 5 106\nLi 1 2.4 4 78 5 106\nLi 4 2.4 10 54 7 -26\nLi 9 2.5 7 42 8 53\nCr 5 2.6 6 0 9 90\nCr 8 2.6 5 76 4 -86\nN 13 1.8 4 1 11 -45\nN 13 1.8 7 38 12 51\nN 3 2.0 9 56 12 54\nN 14 1.8 3 1 5 -45\nN 13 1.8 2 1 9 -117\nN 13 1.8 6 53 10 -41\nN 1 2.0 10 56 20 96\nN 1 2.0 5 56 19 -96", + "mbid": "mb-log-kvrh-00962", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N 6.49 6.49 4.89 90 90 90", + "crystal_text_llm": "6.5 6.5 4.9\n90 90 90\nLi\n0.00 0.50 0.60\nLi\n0.50 0.00 0.90\nLi\n0.50 0.00 0.40\nLi\n0.00 0.50 0.10\nLi\n0.22 0.22 0.50\nLi\n0.78 0.78 0.50\nLi\n0.72 0.72 0.00\nLi\n0.28 0.28 0.00\nLi\n0.78 0.22 0.50\nLi\n0.22 0.78 0.50\nLi\n0.28 0.72 0.00\nLi\n0.72 0.28 0.00\nCr\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.27 0.50 0.31\nN\n0.73 0.50 0.31\nN\n0.77 0.00 0.19\nN\n0.23 0.00 0.19\nN\n0.50 0.27 0.69\nN\n0.50 0.73 0.69\nN\n0.00 0.77 0.81\nN\n0.00 0.23 0.81", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N 0 8 - o o 0 15 - o o 0 5 - o o 0 4 o o o 0 21 o o o 0 14 o o o 0 9 o o o 0 3 o o o 0 3 o o + 0 20 o o o 1 10 o - + 1 17 o o + 1 7 o o + 1 19 o - o 1 6 o - + 1 18 o o o 1 2 o o o 1 2 o o + 1 16 o o + 1 11 o o + 2 9 o - o 2 17 o o o 2 4 o o o 2 19 o - o 2 5 o - o 2 16 o o o 2 18 o o o 2 8 o o o 3 11 - o o 3 6 - o o 3 15 - o o 3 7 o o o 3 21 o o - 3 10 o o o 3 20 o o - 3 14 o o o 4 21 o o o 4 17 o o o 4 14 o o o 4 7 o o o 4 7 o o + 4 18 o o o 5 15 o o o 5 6 o o o 5 6 o o + 5 19 o o o 5 16 o + o 5 20 + o o 6 19 o o - 6 15 o o o 6 20 + o - 6 16 o + o 7 21 o o - 7 17 o o o 7 14 o o o 7 18 o o - 8 16 o o o 8 15 o o o 8 11 o o o 8 11 o o + 8 18 o o o 8 21 + o o 9 20 o o o 9 14 o o o 9 10 o o o 9 10 o o + 9 19 o o o 9 17 o + o 10 14 o o o 10 20 o o - 10 17 o + o 10 19 o o - 11 18 o o - 11 21 + o - 11 16 o o o 11 15 o o o 12 14 o o o 12 18 o o o 12 15 o o o 12 19 o o o 13 16 - o o 13 20 o - - 13 21 o o - 13 17 o o o " + }, + { + "local_env": "Imma\nGa (2b) [O][Ga]([O])[O].[O].[O].[O]\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nGa (2e) [O][Ga]([O])[O].[O]\nO (4h) [Ga]O[Ga].[Fe][Fe]\nO (4i) [Ga]O[Ga].[Fe].[Ga]", + "composition": "Fe2Ga4O8", + "cif_symmetrized": "data_Ga2FeO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.91\n_cell_length_b 6.09\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural Ga2FeO4\n_chemical_formula_sum 'Ga8 Fe4 O16'\n_cell_volume 305.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.0 0.0 0.5 1.0\n Ga Ga1 4 0.0 0.25 0.86 1.0\n Fe Fe2 4 0.25 0.25 0.25 1.0\n O O3 8 0.0 0.0 0.26 1.0\n O O4 8 0.24 0.75 0.5 1.0\n", + "cif_p1": "data_Ga2FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 5.91\n_cell_angle_alpha 60.55\n_cell_angle_beta 60.55\n_cell_angle_gamma 60.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2FeO4\n_chemical_formula_sum 'Ga4 Fe2 O8'\n_cell_volume 152.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.01 0.01 0.99 1.0\n Ga Ga1 1 0.24 0.24 0.26 1.0\n Ga Ga2 1 0.12 0.62 0.62 1.0\n Ga Ga3 1 0.62 0.12 0.62 1.0\n Fe Fe4 1 0.62 0.62 0.12 1.0\n Fe Fe5 1 0.62 0.62 0.62 1.0\n O O6 1 0.37 0.37 0.39 1.0\n O O7 1 0.36 0.86 0.39 1.0\n O O8 1 0.37 0.37 0.86 1.0\n O O9 1 0.86 0.36 0.39 1.0\n O O10 1 0.39 0.89 0.86 1.0\n O O11 1 0.88 0.88 0.39 1.0\n O O12 1 0.89 0.39 0.86 1.0\n O O13 1 0.88 0.88 0.86 1.0\n", + "zmatrix": "Ga\nGa 1 3.5\nGa 1 3.5 2 60\nGa 3 3.0 1 64 2 -74\nFe 4 3.0 3 60 2 77\nFe 5 3.0 4 61 3 71\nO 2 1.9 3 29 4 -31\nO 3 2.0 6 45 5 -55\nO 3 2.1 4 42 6 -56\nO 4 2.0 5 45 6 -55\nO 6 2.1 8 89 9 -95\nO 6 2.1 11 85 10 -90\nO 6 2.1 12 85 10 88\nO 12 2.8 13 61 11 70", + "mbid": "mb-log-kvrh-00963", + "atom_sequences": "Ga Ga Ga Ga Fe Fe O O O O O O O O", + "atom_sequences_plusplus": "Ga Ga Ga Ga Fe Fe O O O O O O O O 6.01 6.01 5.91 60 60 60", + "crystal_text_llm": "6.0 6.0 5.9\n60 60 60\nGa\n0.01 0.01 0.99\nGa\n0.24 0.24 0.26\nGa\n0.12 0.62 0.62\nGa\n0.62 0.12 0.62\nFe\n0.62 0.62 0.12\nFe\n0.62 0.62 0.62\nO\n0.37 0.37 0.39\nO\n0.36 0.86 0.39\nO\n0.37 0.37 0.86\nO\n0.86 0.36 0.39\nO\n0.39 0.89 0.86\nO\n0.88 0.88 0.39\nO\n0.89 0.39 0.86\nO\n0.88 0.88 0.86", + "slices": "Ga Ga Ga Ga Fe Fe O O O O O O O O 0 13 - - o 0 11 - - + 0 12 - o o 0 10 o - o 1 9 - o o 1 7 o - o 1 8 o o - 1 6 o o o 2 12 - o o 2 11 - o o 2 13 - o o 2 6 o o o 2 8 o o o 2 7 o o o 3 10 o - o 3 6 o o o 3 8 o o o 3 11 o - o 3 13 o - o 3 9 o o o 4 6 o o o 4 10 o o - 4 7 o o o 4 12 o o - 4 9 o o o 4 13 o o - 5 8 o o o 5 7 o o o 5 10 o o o 5 9 o o o 5 12 o o o 5 11 o o o " + }, + { + "local_env": "P-6m2\nTb (1a) P1=[Pt]P=[Pt]2P([Pt]1)[Tb]1342P2[Pt]4P1[Pt]3P=[Pt]2\nPt (1d) [Tb]1234P567[Tb]89%103[Tb]3%11%122P2%131[Tb]1%1445[Pt]6832P2%10%12[Tb]791[Tb]%11%13%142\nP (1f) [Tb]1234[Tb]567[Pt]81[Tb]19%104[Pt]4%113[Tb]325[Pt]256[Tb]6781[Tb]9432P%10%1156", + "composition": "PPtTb", + "cif_symmetrized": "data_TbPPt\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural TbPPt\n_chemical_formula_sum 'Tb1 P1 Pt1'\n_cell_volume 58.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n P P1 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TbPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbPPt\n_chemical_formula_sum 'Tb1 P1 Pt1'\n_cell_volume 58.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.0 0.0 0.0 1.0\n P P0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Tb\nP 1 3.1\nPt 2 2.4 1 67", + "mbid": "mb-log-kvrh-00969", + "atom_sequences": "Tb P Pt", + "atom_sequences_plusplus": "Tb P Pt 4.14 4.14 3.9 90 90 120", + "crystal_text_llm": "4.1 4.1 3.9\n90 90 119\nTb\n0.00 0.00 0.00\nP\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", + "slices": "Tb P Pt 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Pna2_1\nN (4a) [Li][N]([V])([V])[Li]\nN (4a) [Li][N]([V])([V])[Li]\nLi (4a) [Li][N].[N].[N].[N]\nV (4a) [N][V]([N])([N])[N]", + "composition": "Li4N8V4", + "cif_symmetrized": "data_LiVN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.47\n_cell_length_b 6.65\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural LiVN2\n_chemical_formula_sum 'Li4 V4 N8'\n_cell_volume 184.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.08 0.62 0.99 1.0\n V V1 4 0.07 0.13 0.0 1.0\n N N2 4 0.05 0.1 0.36 1.0\n N N3 4 0.11 0.65 0.42 1.0\n", + "cif_p1": "data_LiVN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 6.65\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVN2\n_chemical_formula_sum 'Li4 V4 N8'\n_cell_volume 184.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.58 0.88 0.99 1.0\n Li Li1 1 0.42 0.12 0.49 1.0\n Li Li2 1 0.92 0.38 0.49 1.0\n Li Li3 1 0.08 0.62 0.99 1.0\n V V4 1 0.57 0.37 0.0 1.0\n V V5 1 0.43 0.63 0.5 1.0\n V V6 1 0.93 0.87 0.5 1.0\n V V7 1 0.07 0.13 0.0 1.0\n N N8 1 0.55 0.4 0.36 1.0\n N N9 1 0.45 0.6 0.86 1.0\n N N10 1 0.95 0.9 0.86 1.0\n N N11 1 0.05 0.1 0.36 1.0\n N N12 1 0.61 0.85 0.42 1.0\n N N13 1 0.39 0.15 0.92 1.0\n N N14 1 0.89 0.35 0.92 1.0\n N N15 1 0.11 0.65 0.42 1.0\n", + "zmatrix": "Li\nLi 1 5.7\nLi 2 3.2 1 53\nLi 1 3.2 2 53 3 -180\nV 3 3.1 2 59 4 -102\nV 4 3.1 1 59 5 -8\nV 1 3.1 6 62 3 55\nV 2 3.1 5 62 6 111\nN 5 1.8 6 30 2 -31\nN 6 1.8 1 41 4 -46\nN 7 1.8 1 41 10 -127\nN 8 1.8 2 41 9 -127\nN 6 1.8 7 29 10 128\nN 2 2.2 10 54 9 161\nN 3 2.2 10 58 14 -64\nN 6 1.8 4 67 10 179", + "mbid": "mb-log-kvrh-00972", + "atom_sequences": "Li Li Li Li V V V V N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li V V V V N N N N N N N N 5.47 6.65 5.08 90 90 90", + "crystal_text_llm": "5.5 6.7 5.1\n90 90 90\nLi\n0.58 0.88 0.99\nLi\n0.42 0.12 0.49\nLi\n0.92 0.38 0.49\nLi\n0.08 0.62 0.99\nV\n0.57 0.37 0.00\nV\n0.43 0.63 0.50\nV\n0.93 0.87 0.50\nV\n0.07 0.13 0.00\nN\n0.55 0.40 0.36\nN\n0.45 0.60 0.86\nN\n0.95 0.90 0.86\nN\n0.05 0.10 0.36\nN\n0.61 0.85 0.42\nN\n0.39 0.15 0.92\nN\n0.89 0.35 0.92\nN\n0.11 0.65 0.42", + "slices": "Li Li Li Li V V V V N N N N N N N N 0 9 o o o 0 13 o + o 0 12 o o + 0 10 o o o 1 11 o o o 1 13 o o o 1 12 o - o 1 8 o o o 2 14 o o o 2 8 o o o 2 11 + o o 2 15 + o o 3 14 - o o 3 10 - o o 3 9 o o o 3 15 o o + 4 13 o o - 4 9 o o - 4 8 o o o 4 14 o o - 5 15 o o o 5 8 o o o 5 9 o o o 5 12 o o o 6 12 o o o 6 15 + o o 6 11 + + o 6 10 o o o 7 10 - - - 7 11 o o o 7 14 - o - 7 13 o o - " + }, + { + "local_env": "Pm-3m\nMn (1a) [Rh]12345[Rh]6789[Mn@]%101[Rh]1%11%124[Mn@]43[Rh]3%13%14%15[Mn@@]26[Rh]26%16%13[Mn]%13%175713[Rh]19%10%11[Mn@]82[Rh]26%17[Mn@]%121[Rh]4%14%13[Mn@]%15%162\nRh (1b) [Rh]123[Mn]45678[Mn]9%10%11%121[Mn]1%13%14%152[Mn]2%1634[Rh]35[Mn]45%17%187[Rh]69[Mn]67%125[Rh]%11%13[Mn]59%11%156[Rh]8%1014[Mn]%163%179([Rh]%1425)[Rh]%187%11", + "composition": "MnRh", + "cif_symmetrized": "data_MnRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnRh\n_chemical_formula_sum 'Mn1 Rh1'\n_cell_volume 28.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRh\n_chemical_formula_sum 'Mn1 Rh1'\n_cell_volume 28.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nRh 1 2.6", + "mbid": "mb-log-kvrh-00975", + "atom_sequences": "Mn Rh", + "atom_sequences_plusplus": "Mn Rh 3.05 3.05 3.05 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nMn\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", + "slices": "Mn Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/m\nGa (2c) [N][Ga]([N])[N]\nN (6h) [Ca][N]1([Ca])[Ca][Ca][Ca][Ga]1\nCa (6h) [N][Ca][N].[N].[N].[N]", + "composition": "Ca6Ga2N6", + "cif_symmetrized": "data_Ca3GaN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.21\n_cell_length_b 7.21\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Ca3GaN3\n_chemical_formula_sum 'Ca6 Ga2 N6'\n_cell_volume 228.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.07 0.35 0.75 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n N N2 6 0.08 0.39 0.25 1.0\n", + "cif_p1": "data_Ca3GaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.21\n_cell_length_b 7.21\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3GaN3\n_chemical_formula_sum 'Ca6 Ga2 N6'\n_cell_volume 228.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.93 0.65 0.25 1.0\n Ca Ca1 1 0.72 0.07 0.25 1.0\n Ca Ca2 1 0.35 0.28 0.25 1.0\n Ca Ca3 1 0.07 0.35 0.75 1.0\n Ca Ca4 1 0.28 0.93 0.75 1.0\n Ca Ca5 1 0.65 0.72 0.75 1.0\n Ga Ga6 1 0.67 0.33 0.75 1.0\n Ga Ga7 1 0.33 0.67 0.25 1.0\n N N8 1 0.92 0.61 0.75 1.0\n N N9 1 0.69 0.08 0.75 1.0\n N N10 1 0.39 0.31 0.75 1.0\n N N11 1 0.08 0.39 0.25 1.0\n N N12 1 0.31 0.92 0.25 1.0\n N N13 1 0.61 0.69 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.7\nCa 1 3.7 2 60\nCa 3 3.4 1 116 2 125\nCa 4 3.7 3 103 1 47\nCa 1 3.4 4 33 5 46\nGa 6 2.8 1 63 2 20\nGa 3 2.8 4 63 5 -20\nN 7 1.9 6 57 1 56\nN 7 1.9 2 50 9 -116\nN 7 1.9 4 7 3 -82\nN 8 1.9 3 57 4 -56\nN 8 1.9 5 50 12 116\nN 8 1.9 1 7 6 82", + "mbid": "mb-log-kvrh-00976", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ga Ga N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ga Ga N N N N N N 7.21 7.21 5.09 90 90 120", + "crystal_text_llm": "7.2 7.2 5.1\n90 90 120\nCa\n0.93 0.65 0.25\nCa\n0.72 0.07 0.25\nCa\n0.35 0.28 0.25\nCa\n0.07 0.35 0.75\nCa\n0.28 0.93 0.75\nCa\n0.65 0.72 0.75\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25\nN\n0.92 0.61 0.75\nN\n0.69 0.08 0.75\nN\n0.39 0.31 0.75\nN\n0.08 0.39 0.25\nN\n0.31 0.92 0.25\nN\n0.61 0.69 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Ga Ga N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 0 7 + o o 1 12 o - o 1 7 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 7 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 6 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 4 6 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 5 6 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "I-42m\nAs (1a) [O][As]([O])[O].[O]\nK (1b) [O][K].[O].[O].[O].[O].[O].[O].[O]\nAg (2d) [O][Ag]([O])([O])[O]\nO (4i) [As]O[Ag].[Ag]", + "composition": "Ag2AsKO4", + "cif_symmetrized": "data_KAg2AsO4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural KAg2AsO4\n_chemical_formula_sum 'K2 Ag4 As2 O8'\n_cell_volume 260.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.5 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n As As2 2 0.0 0.0 0.0 1.0\n O O3 8 0.17 0.17 0.86 1.0\n", + "cif_p1": "data_KAg2AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 99.37\n_cell_angle_beta 114.75\n_cell_angle_gamma 114.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAg2AsO4\n_chemical_formula_sum 'K1 Ag2 As1 O4'\n_cell_volume 130.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.0 0.5 0.5 1.0\n Ag Ag6 1 0.5 0.75 0.25 1.0\n Ag Ag7 1 0.5 0.25 0.75 1.0\n As As5 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.69 0.03 1.0\n O O1 1 0.66 0.97 0.97 1.0\n O O2 1 0.34 0.31 0.31 1.0\n O O3 1 0.0 0.03 0.69 1.0\n", + "zmatrix": "K\nAg 1 3.5\nAg 1 3.5 2 75\nAs 3 3.5 2 53 1 81\nO 2 2.4 1 57 4 95\nO 1 3.0 2 66 3 70\nO 4 1.7 3 38 2 9\nO 3 2.4 1 57 7 -125", + "mbid": "mb-log-kvrh-01000", + "atom_sequences": "K Ag Ag As O O O O", + "atom_sequences_plusplus": "K Ag Ag As O O O O 5.57 5.57 5.57 99 114 114", + "crystal_text_llm": "5.6 5.6 5.6\n99 114 114\nK\n0.00 0.50 0.50\nAg\n0.50 0.75 0.25\nAg\n0.50 0.25 0.75\nAs\n0.00 0.00 0.00\nO\n0.00 0.69 0.03\nO\n0.66 0.97 0.97\nO\n0.34 0.31 0.31\nO\n0.00 0.03 0.69", + "slices": "K Ag Ag As O O O O 0 2 - o - 0 2 - o o 0 2 o o o 0 2 o + o 0 5 - - - 0 5 o o o 0 6 - o o 0 6 o o o 0 1 - - o 0 1 - o o 0 1 o o o 0 1 o o + 0 4 o o o 0 4 o o + 0 3 o + + 0 3 o o o 0 7 o + o 0 7 o o o 1 4 o o o 1 6 o o o 1 5 o o - 1 7 + + o 2 7 o o o 2 6 o o o 2 5 o - o 2 4 + o + 3 5 - - - 3 7 o o - 3 4 o - o 3 6 o o o " + }, + { + "local_env": "P3_121\nLi (3a) [Li]F.[F].[F].[F]\nB (3b) F[B](F)(F)F\nF (6c) [B]F.[Li]\nF (6c) [B]F.[Li]", + "composition": "B3F12Li3", + "cif_symmetrized": "data_LiBF4\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural LiBF4\n_chemical_formula_sum 'Li3 B3 F12'\n_cell_volume 242.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.46 0.67 1.0\n B B1 3 0.0 0.46 0.17 1.0\n F F2 6 0.1 0.68 0.26 1.0\n F F3 6 0.17 0.75 0.79 1.0\n", + "cif_p1": "data_LiBF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBF4\n_chemical_formula_sum 'Li3 B3 F12'\n_cell_volume 242.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.46 0.67 1.0\n Li Li1 1 0.46 0.0 0.33 1.0\n Li Li2 1 0.54 0.54 0.0 1.0\n B B3 1 0.54 0.54 0.5 1.0\n B B4 1 0.0 0.46 0.17 1.0\n B B5 1 0.46 0.0 0.83 1.0\n F F6 1 0.57 0.9 0.93 1.0\n F F7 1 0.1 0.68 0.26 1.0\n F F8 1 0.32 0.43 0.6 1.0\n F F9 1 0.68 0.1 0.74 1.0\n F F10 1 0.43 0.32 0.4 1.0\n F F11 1 0.9 0.57 0.07 1.0\n F F12 1 0.25 0.42 0.13 1.0\n F F13 1 0.58 0.83 0.46 1.0\n F F14 1 0.17 0.75 0.79 1.0\n F F15 1 0.83 0.58 0.54 1.0\n F F16 1 0.75 0.17 0.21 1.0\n F F17 1 0.42 0.25 0.87 1.0\n", + "zmatrix": "Li\nLi 1 5.5\nLi 2 4.5 1 104\nB 1 3.1 2 29 3 -70\nB 3 3.1 2 68 4 -57\nB 1 4.4 4 71 2 79\nF 1 3.9 6 63 4 -103\nF 5 1.4 4 48 3 -119\nF 4 1.4 1 22 6 12\nF 6 1.4 9 65 4 -2\nF 4 1.4 2 22 9 -89\nF 3 1.9 2 60 11 101\nF 5 1.4 3 23 8 -85\nF 4 1.4 11 109 9 -120\nF 1 1.9 7 24 9 -149\nF 4 1.4 14 109 9 -120\nF 2 1.9 12 24 11 -149\nF 6 1.4 10 110 7 8", + "mbid": "mb-log-kvrh-01002", + "atom_sequences": "Li Li Li B B B F F F F F F F F F F F F", + "atom_sequences_plusplus": "Li Li Li B B B F F F F F F F F F F F F 4.99 4.99 11.23 90 90 120", + "crystal_text_llm": "5.0 5.0 11.2\n90 90 119\nLi\n0.00 0.46 0.67\nLi\n0.46 0.00 0.33\nLi\n0.54 0.54 0.00\nB\n0.54 0.54 0.50\nB\n0.00 0.46 0.17\nB\n0.46 0.00 0.83\nF\n0.57 0.90 0.93\nF\n0.10 0.68 0.26\nF\n0.32 0.43 0.60\nF\n0.68 0.10 0.74\nF\n0.43 0.32 0.40\nF\n0.90 0.57 0.07\nF\n0.25 0.42 0.13\nF\n0.58 0.83 0.46\nF\n0.17 0.75 0.79\nF\n0.83 0.58 0.54\nF\n0.75 0.17 0.21\nF\n0.42 0.25 0.87", + "slices": "Li Li Li B B B F F F F F F F F F F F F 0 9 - o o 0 15 - o o 0 8 o o o 0 14 o o o 1 7 o - o 1 10 o o o 1 13 o - o 1 16 o o o 2 12 o o o 2 6 o o - 2 17 o o - 2 11 o o o 3 10 o o o 3 8 o o o 3 13 o o o 3 15 o o o 4 16 - o o 4 11 - o o 4 7 o o o 4 12 o o o 5 14 o - o 5 17 o o o 5 6 o - o 5 9 o o o " + }, + { + "local_env": "P4/mmm\nAl (2a) [Mn@]123[Al@]45[Mn]673[Al]389%10[Mn]%11%122[Al@@]21[Mn]143[Mn]358[Al@@]47[Mn]6%10%12[Al@]5%11[Mn]921[Mn@@]345\nMn (2d) [Al]1234[Al]567[Mn]83[Al]39%10[Mn]%112[Al]2%121[Al]1%135[Mn]56[Al]689[Al]895[Mn]21[Al]3%118[Mn]47%10%12%1369", + "composition": "Al2Mn2", + "cif_symmetrized": "data_MnAl\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MnAl\n_chemical_formula_sum 'Mn1 Al1'\n_cell_volume 26.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MnAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAl\n_chemical_formula_sum 'Mn2 Al2'\n_cell_volume 53.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.5 0.0 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nAl 2 2.6 1 58\nAl 1 2.6 2 58 3 -76", + "mbid": "mb-log-kvrh-01013", + "atom_sequences": "Mn Mn Al Al", + "atom_sequences_plusplus": "Mn Mn Al Al 3.5 3.89 3.89 90 90 90", + "crystal_text_llm": "3.5 3.9 3.9\n90 90 90\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50", + "slices": "Al Mn 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P2_13\nH (12b) [NH]\nN (4a) N", + "composition": "H12N4", + "cif_symmetrized": "data_H3N\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural H3N\n_chemical_formula_sum 'H12 N4'\n_cell_volume 133.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 12 0.1 0.36 0.27 1.0\n N N1 4 0.2 0.2 0.2 1.0\n", + "cif_p1": "data_H3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3N\n_chemical_formula_sum 'H12 N4'\n_cell_volume 133.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.14 0.73 0.6 1.0\n H H1 1 0.64 0.77 0.4 1.0\n H H2 1 0.86 0.23 0.9 1.0\n H H3 1 0.77 0.4 0.64 1.0\n H H4 1 0.36 0.27 0.1 1.0\n H H5 1 0.1 0.36 0.27 1.0\n H H6 1 0.27 0.1 0.36 1.0\n H H7 1 0.23 0.9 0.86 1.0\n H H8 1 0.6 0.14 0.73 1.0\n H H9 1 0.73 0.6 0.14 1.0\n H H10 1 0.4 0.64 0.77 1.0\n H H11 1 0.9 0.86 0.23 1.0\n N N12 1 0.8 0.7 0.3 1.0\n N N13 1 0.7 0.3 0.8 1.0\n N N14 1 0.3 0.8 0.7 1.0\n N N15 1 0.2 0.2 0.2 1.0\n", + "zmatrix": "H\nH 1 2.8\nH 2 3.9 1 88\nH 3 1.7 2 14 1 103\nH 2 3.3 4 75 1 -73\nH 5 1.7 1 37 2 -173\nH 5 1.7 6 60 4 65\nH 1 1.7 2 90 4 86\nH 4 1.7 3 60 7 4\nH 2 1.7 5 49 4 97\nH 1 1.7 8 60 2 53\nH 2 1.7 10 60 4 111\nN 10 1.0 2 36 12 38\nN 9 1.0 4 36 3 38\nN 1 1.0 8 36 11 -38\nN 5 1.0 6 36 7 38", + "mbid": "mb-log-kvrh-01027", + "atom_sequences": "H H H H H H H H H H H H N N N N", + "atom_sequences_plusplus": "H H H H H H H H H H H H N N N N 5.12 5.12 5.12 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nH\n0.14 0.73 0.60\nH\n0.64 0.77 0.40\nH\n0.86 0.23 0.90\nH\n0.77 0.40 0.64\nH\n0.36 0.27 0.10\nH\n0.10 0.36 0.27\nH\n0.27 0.10 0.36\nH\n0.23 0.90 0.86\nH\n0.60 0.14 0.73\nH\n0.73 0.60 0.14\nH\n0.40 0.64 0.77\nH\n0.90 0.86 0.23\nN\n0.80 0.70 0.30\nN\n0.70 0.30 0.80\nN\n0.30 0.80 0.70\nN\n0.20 0.20 0.20", + "slices": "H H H H H H H H H H H H N N N N 0 14 o o o 1 12 o o o 2 13 o o o 3 13 o o o 4 15 o o o 5 15 o o o 6 15 o o o 7 14 o o o 8 13 o o o 9 12 o o o 10 14 o o o 11 12 o o o " + }, + { + "local_env": "P-4c2\nRu (2b) [Sn][Ru]([Sn])([Sn])([Sn])([Sn])[Sn]\nRu (2c) [Sn]1[Sn][Ru]234([Sn]1[Sn]2)[Sn][Sn][Sn]4[Sn]3\nSn (4e) [Sn][Ru][Sn][Ru]([Sn]12[Ru][Ru]2([Ru]1)([Sn])[Sn])[Sn]\nRu (4i) [Sn][Sn][Ru]([Sn][Sn])([Sn])([Sn])([Sn])[Sn]\nSn (8j) [Sn][Ru]([Sn@]12[Ru][Sn][Ru][Ru]1[Ru]2[Sn])[Sn]", + "composition": "Ru8Sn12", + "cif_symmetrized": "data_Sn3Ru2\n_symmetry_space_group_name_H-M P-4c2\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 116\n_chemical_formula_structural Sn3Ru2\n_chemical_formula_sum 'Sn12 Ru8'\n_cell_volume 392.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 'x, -y, z+1/2'\n 8 'y, x, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.22 0.34 0.58 1.0\n Sn Sn1 4 0.18 0.18 0.25 1.0\n Ru Ru2 4 0.0 0.5 0.37 1.0\n Ru Ru3 2 0.0 0.0 0.0 1.0\n Ru Ru4 2 0.5 0.5 0.25 1.0\n", + "cif_p1": "data_Sn3Ru2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn3Ru2\n_chemical_formula_sum 'Sn12 Ru8'\n_cell_volume 392.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.22 0.34 0.08 1.0\n Sn Sn1 1 0.34 0.22 0.42 1.0\n Sn Sn2 1 0.34 0.78 0.92 1.0\n Sn Sn3 1 0.66 0.22 0.92 1.0\n Sn Sn4 1 0.22 0.66 0.58 1.0\n Sn Sn5 1 0.82 0.82 0.75 1.0\n Sn Sn6 1 0.66 0.78 0.42 1.0\n Sn Sn7 1 0.18 0.82 0.25 1.0\n Sn Sn8 1 0.82 0.18 0.25 1.0\n Sn Sn9 1 0.78 0.34 0.58 1.0\n Sn Sn10 1 0.78 0.66 0.08 1.0\n Sn Sn11 1 0.18 0.18 0.75 1.0\n Ru Ru12 1 0.5 1.0 0.13 1.0\n Ru Ru13 1 1.0 0.5 0.87 1.0\n Ru Ru14 1 1.0 1.0 0.5 1.0\n Ru Ru15 1 1.0 0.5 0.37 1.0\n Ru Ru16 1 0.5 1.0 0.63 1.0\n Ru Ru17 1 1.0 0.0 0.0 1.0\n Ru Ru18 1 0.5 0.5 0.25 1.0\n Ru Ru19 1 0.5 0.5 0.75 1.0\n", + "zmatrix": "Sn\nSn 1 3.5\nSn 2 6.1 1 131\nSn 3 4.0 2 60 1 -163\nSn 2 3.3 3 27 4 -177\nSn 3 3.4 4 69 5 -76\nSn 5 3.3 6 54 2 -62\nSn 7 3.4 1 42 5 -64\nSn 2 3.4 1 75 7 -70\nSn 2 3.3 7 53 6 -37\nSn 9 3.4 7 53 1 67\nSn 5 3.4 4 42 2 64\nRu 8 2.6 11 40 7 96\nRu 6 2.6 4 40 10 -96\nRu 7 2.7 6 55 10 -120\nRu 9 2.6 10 50 7 54\nRu 6 2.6 7 50 5 -54\nRu 9 3.0 11 87 16 -127\nRu 7 2.6 2 40 1 -17\nRu 10 2.6 5 40 3 17", + "mbid": "mb-log-kvrh-01047", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru Ru Ru Ru Ru Ru Ru 6.25 6.25 10.03 90 90 90", + "crystal_text_llm": "6.3 6.3 10.0\n89 89 89\nSn\n0.22 0.34 0.08\nSn\n0.34 0.22 0.42\nSn\n0.34 0.78 0.92\nSn\n0.66 0.22 0.92\nSn\n0.22 0.66 0.58\nSn\n0.82 0.82 0.75\nSn\n0.66 0.78 0.42\nSn\n0.18 0.82 0.25\nSn\n0.82 0.18 0.25\nSn\n0.78 0.34 0.58\nSn\n0.78 0.66 0.08\nSn\n0.18 0.18 0.75\nRu\n0.50 1.00 0.13\nRu\n1.00 0.50 0.87\nRu\n1.00 1.00 0.50\nRu\n1.00 0.50 0.37\nRu\n0.50 1.00 0.63\nRu\n1.00 0.00 0.00\nRu\n0.50 0.50 0.25\nRu\n0.50 0.50 0.75", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru Ru Ru Ru Ru Ru Ru 0 17 - o o 0 8 - o o 0 13 - o - 0 3 o o - 0 12 o - o 0 2 o o - 0 18 o o o 1 7 o - o 1 14 - - o 1 15 - o o 1 4 o o o 1 16 o - o 1 18 o o o 1 9 o o o 2 13 - o o 2 11 o + o 2 17 - + + 2 19 o o o 2 10 o o + 2 12 o o + 3 12 o - + 3 19 o o o 3 5 o - o 3 17 o o + 3 13 o o o 3 10 o o + 4 15 - o o 4 14 - o o 4 5 - o o 4 19 o o o 4 6 o o o 4 16 o o o 5 19 o o o 5 16 o o o 5 13 o o o 5 11 + + o 5 14 o o o 5 17 o + + 6 18 o o o 6 16 o o o 6 15 o o o 6 9 o o o 6 8 o + o 6 14 o o o 7 10 - o o 7 15 - o o 7 17 - + o 7 8 - + o 7 14 - o o 7 18 o o o 7 12 o o o 8 12 o - o 8 18 o o o 8 17 o o o 8 14 o - o 8 15 o o o 9 16 o - o 9 19 o o o 9 14 o - o 9 11 + o o 9 15 o o o 10 18 o o o 10 12 o o o 10 13 o o - 10 17 o + o 11 14 - - o 11 17 - o + 11 13 - o o 11 16 o - o 11 19 o o o " + }, + { + "local_env": "P6_3/mmc\nV (2a) Cl[V](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[V][V]", + "composition": "Cl6Cs2V2", + "cif_symmetrized": "data_CsVCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsVCl3\n_chemical_formula_sum 'Cs2 V2 Cl6'\n_cell_volume 295.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.15 0.3 0.25 1.0\n", + "cif_p1": "data_CsVCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsVCl3\n_chemical_formula_sum 'Cs2 V2 Cl6'\n_cell_volume 295.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.67 0.33 0.25 1.0\n Cs Cs9 1 0.33 0.67 0.75 1.0\n V V6 1 0.0 0.0 0.5 1.0\n V V7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.85 0.7 0.75 1.0\n Cl Cl1 1 0.15 0.85 0.25 1.0\n Cl Cl2 1 0.7 0.85 0.25 1.0\n Cl Cl3 1 0.3 0.15 0.75 1.0\n Cl Cl4 1 0.15 0.3 0.25 1.0\n Cl Cl5 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.3\nV 2 4.5 1 54\nV 3 3.1 1 70 2 121\nCl 2 3.7 1 47 3 137\nCl 2 3.9 3 90 4 31\nCl 1 3.7 5 58 2 60\nCl 3 2.5 2 54 1 65\nCl 3 2.5 4 51 1 60\nCl 1 3.9 5 62 8 -71", + "mbid": "mb-log-kvrh-01057", + "atom_sequences": "Cs Cs V V Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs V V Cl Cl Cl Cl Cl Cl 7.37 7.37 6.28 90 90 120", + "crystal_text_llm": "7.4 7.4 6.3\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nV\n0.00 0.00 0.50\nV\n0.00 0.00 0.00\nCl\n0.85 0.70 0.75\nCl\n0.15 0.85 0.25\nCl\n0.70 0.85 0.25\nCl\n0.30 0.15 0.75\nCl\n0.15 0.30 0.25\nCl\n0.85 0.15 0.75", + "slices": "Cs Cs V V Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 o o o 0 8 o o o 0 8 + o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o - o 0 9 o o - 0 9 o o o 1 9 - o o 1 9 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o o o 1 8 o o o 1 8 o o + 1 6 o o o 1 6 o o + 2 6 - - o 2 4 - - o 2 9 - o o 2 5 o - o 2 8 o o o 2 7 o o o 3 4 - - - 3 6 - - o 3 9 - o - 3 5 o - o 3 7 o o - 3 8 o o o " + }, + { + "local_env": "P4_2/mnm\nGa (4c) [Ga][Fe]12([Ga])[Ga][Ga][Ga][Fe]3([Ga]2[Ga]3)([Ga][Ga][Ga]1)[Ga]\nFe (4f) [Ga][Fe]123([Ga])[Ga][Ga]4[Ga]([Ga]1)[Fe]14[Ga]2[Ga]31\nGa (8j) [Ga][Fe]([Ga]1[Fe@]2([Fe@@]1([Ga]2)[Ga])[Ga])[Ga]", + "composition": "Fe4Ga12", + "cif_symmetrized": "data_Ga3Fe\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 6.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural Ga3Fe\n_chemical_formula_sum 'Ga12 Fe4'\n_cell_volume 258.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 8 0.16 0.84 0.24 1.0\n Ga Ga1 4 0.0 0.5 0.0 1.0\n Fe Fe2 4 0.16 0.16 0.0 1.0\n", + "cif_p1": "data_Ga3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 6.58\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga3Fe\n_chemical_formula_sum 'Ga12 Fe4'\n_cell_volume 258.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.34 0.66 0.76 1.0\n Ga Ga1 1 0.16 0.16 0.74 1.0\n Ga Ga2 1 0.66 0.34 0.24 1.0\n Ga Ga3 1 0.66 0.34 0.76 1.0\n Ga Ga4 1 0.5 1.0 0.0 1.0\n Ga Ga5 1 0.84 0.84 0.26 1.0\n Ga Ga6 1 0.0 0.5 0.5 1.0\n Ga Ga7 1 0.16 0.16 0.26 1.0\n Ga Ga8 1 0.34 0.66 0.24 1.0\n Ga Ga9 1 0.84 0.84 0.74 1.0\n Ga Ga10 1 0.5 0.0 0.5 1.0\n Ga Ga11 1 0.0 0.5 0.0 1.0\n Fe Fe12 1 0.84 0.16 0.5 1.0\n Fe Fe13 1 0.16 0.84 0.5 1.0\n Fe Fe14 1 0.34 0.34 0.0 1.0\n Fe Fe15 1 0.66 0.66 1.0 1.0\n", + "zmatrix": "Ga\nGa 1 3.4\nGa 1 4.4 2 73\nGa 1 2.8 2 66 3 -55\nGa 3 4.5 1 77 4 -150\nGa 5 2.9 3 48 1 79\nGa 2 2.8 1 56 3 -82\nGa 7 2.8 2 67 3 49\nGa 3 2.8 5 37 7 2\nGa 6 3.1 4 45 1 72\nGa 8 2.8 2 57 4 45\nGa 9 2.8 8 56 7 -89\nFe 11 2.4 4 53 3 56\nFe 7 2.4 1 53 9 -56\nFe 12 2.4 8 53 3 29\nFe 10 2.4 4 48 1 66", + "mbid": "mb-log-kvrh-01059", + "atom_sequences": "Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe", + "atom_sequences_plusplus": "Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe 6.27 6.27 6.58 89 90 90", + "crystal_text_llm": "6.3 6.3 6.6\n89 89 90\nGa\n0.34 0.66 0.76\nGa\n0.16 0.16 0.74\nGa\n0.66 0.34 0.24\nGa\n0.66 0.34 0.76\nGa\n0.50 1.00 0.00\nGa\n0.84 0.84 0.26\nGa\n0.00 0.50 0.50\nGa\n0.16 0.16 0.26\nGa\n0.34 0.66 0.24\nGa\n0.84 0.84 0.74\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.00\nFe\n0.84 0.16 0.50\nFe\n0.16 0.84 0.50\nFe\n0.34 0.34 0.00\nFe\n0.66 0.66 1.00", + "slices": "Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe 0 6 o o o 0 14 o o + 0 11 o o + 0 13 o o o 0 3 o o o 0 10 o + o 0 4 o o + 0 15 o o o 1 9 - - o 1 6 o o o 1 12 - o o 1 11 o o + 1 10 o o o 1 13 o - o 1 4 o - + 1 14 o o + 2 14 o o o 2 4 o - o 2 10 o o o 2 8 o o o 2 12 o o o 2 11 + o o 2 15 o o - 2 6 + o o 3 10 o o o 3 14 o o + 3 4 o - + 3 12 o o o 3 6 + o o 3 11 + o + 3 15 o o o 4 8 o o o 4 14 o + o 4 7 o + o 4 15 o o - 4 9 o o - 4 5 o o o 5 15 o o - 5 12 o + o 5 10 o + o 5 11 + o o 5 13 + o o 5 6 + o o 5 7 + + o 6 12 - o o 6 9 - o o 6 7 o o o 6 8 o o o 6 13 o o o 7 11 o o o 7 12 - o o 7 10 o o o 7 13 o - o 7 14 o o o 8 14 o o o 8 11 o o o 8 13 o o o 8 15 o o - 8 10 o + o 9 15 o o o 9 12 o + o 9 10 o + o 9 13 + o o 9 11 + o + 10 13 o - o 10 12 o o o 11 15 - o - 11 14 o o o 12 13 + - o 14 15 o o - " + }, + { + "local_env": "Pca2_1\nPt (4a) [Ge][Pt]([Se])([Se])([Se])([Ge])[Ge]\nSe (4a) [Ge][Se][Pt].[Pt].[Pt]\nGe (4a) [Se][Ge]([Pt])([Pt])[Pt]", + "composition": "Ge4Pt4Se4", + "cif_symmetrized": "data_GePtSe\n_symmetry_space_group_name_H-M Pca2_1\n_cell_length_a 6.09\n_cell_length_b 6.15\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 29\n_chemical_formula_structural GePtSe\n_chemical_formula_sum 'Ge4 Pt4 Se4'\n_cell_volume 227.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y, z+1/2'\n 4 'x+1/2, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.12 0.13 0.12 1.0\n Pt Pt1 4 0.01 0.24 0.5 1.0\n Se Se2 4 0.12 0.64 0.38 1.0\n", + "cif_p1": "data_GePtSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.15\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePtSe\n_chemical_formula_sum 'Ge4 Pt4 Se4'\n_cell_volume 227.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.88 0.87 0.62 1.0\n Ge Ge1 1 0.12 0.13 0.12 1.0\n Ge Ge2 1 0.62 0.87 0.12 1.0\n Ge Ge3 1 0.38 0.13 0.62 1.0\n Pt Pt4 1 0.49 0.24 1.0 1.0\n Pt Pt5 1 0.51 0.76 0.5 1.0\n Pt Pt6 1 0.01 0.24 0.5 1.0\n Pt Pt7 1 0.99 0.76 1.0 1.0\n Se Se8 1 0.12 0.64 0.38 1.0\n Se Se9 1 0.88 0.36 0.88 1.0\n Se Se10 1 0.38 0.64 0.88 1.0\n Se Se11 1 0.62 0.36 0.38 1.0\n", + "zmatrix": "Ge\nGe 1 7.2\nGe 1 3.4 2 48\nGe 2 3.4 1 48 3 -180\nPt 4 2.5 1 67 2 -161\nPt 1 2.5 3 47 4 -37\nPt 4 2.5 2 47 5 34\nPt 1 2.5 6 116 5 -20\nSe 6 2.6 7 32 2 83\nSe 5 2.6 8 32 1 83\nSe 6 2.6 5 32 9 82\nSe 4 2.5 6 39 10 -80", + "mbid": "mb-log-kvrh-01061", + "atom_sequences": "Ge Ge Ge Ge Pt Pt Pt Pt Se Se Se Se", + "atom_sequences_plusplus": "Ge Ge Ge Ge Pt Pt Pt Pt Se Se Se Se 6.09 6.15 6.08 90 90 90", + "crystal_text_llm": "6.1 6.2 6.1\n90 90 90\nGe\n0.88 0.87 0.62\nGe\n0.12 0.13 0.12\nGe\n0.62 0.87 0.12\nGe\n0.38 0.13 0.62\nPt\n0.49 0.24 1.00\nPt\n0.51 0.76 0.50\nPt\n0.01 0.24 0.50\nPt\n0.99 0.76 1.00\nSe\n0.12 0.64 0.38\nSe\n0.88 0.36 0.88\nSe\n0.38 0.64 0.88\nSe\n0.62 0.36 0.38", + "slices": "Ge Ge Ge Ge Pt Pt Pt Pt Se Se Se Se 0 5 o o o 0 8 + o o 0 7 o o o 0 6 + + o 1 7 - - - 1 9 - o - 1 6 o o o 1 4 o o - 2 10 o o - 2 5 o o o 2 4 o + - 2 7 o o - 3 6 o o o 3 5 o - o 3 11 o o o 3 4 o o o 4 10 o o o 4 9 o o o 4 11 o o + 5 8 o o o 5 10 o o o 5 11 o o o 6 11 - o o 6 9 - o o 6 8 o o o 7 9 o o o 7 10 + o o 7 8 + o + " + }, + { + "local_env": "P2_1/m\nK (2e) [H].[H].[S][K].[S].[S].[SH].[SH]\nH (2e) [SH]\nS (2e) [SH]", + "composition": "H2K2S2", + "cif_symmetrized": "data_KHS\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.39\n_cell_length_b 5.01\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural KHS\n_chemical_formula_sum 'K2 H2 S2'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.23 0.25 0.76 1.0\n H H1 2 0.47 0.75 0.61 1.0\n S S2 2 0.26 0.25 0.26 1.0\n", + "cif_p1": "data_KHS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 5.01\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHS\n_chemical_formula_sum 'K2 H2 S2'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.23 0.25 0.76 1.0\n K K1 1 0.77 0.75 0.24 1.0\n H H2 1 0.53 0.25 0.39 1.0\n H H3 1 0.47 0.75 0.61 1.0\n S S4 1 0.26 0.25 0.26 1.0\n S S5 1 0.74 0.75 0.74 1.0\n", + "zmatrix": "K\nK 1 5.2\nH 2 3.0 1 29\nH 3 2.9 1 61 2 0\nS 3 1.4 2 95 1 99\nS 4 1.4 1 95 2 -99", + "mbid": "mb-log-kvrh-01063", + "atom_sequences": "K K H H S S", + "atom_sequences_plusplus": "K K H H S S 4.39 5.01 6.68 90 101 90", + "crystal_text_llm": "4.4 5.0 6.7\n90 101 90\nK\n0.23 0.25 0.76\nK\n0.77 0.75 0.24\nH\n0.53 0.25 0.39\nH\n0.47 0.75 0.61\nS\n0.26 0.25 0.26\nS\n0.74 0.75 0.74", + "slices": "K K H H S S 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o o 0 2 o o o 0 3 o - o 0 3 o o o 0 4 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 o + o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 + o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P6_3mc\nZn (2b) [O][Zn]([O])([O])[O]\nO (2b) [Zn]O[Zn].[Zn].[Zn]", + "composition": "O2Zn2", + "cif_symmetrized": "data_ZnO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn2 O2'\n_cell_volume 49.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.33 0.67 0.0 1.0\n O O1 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn2 O2'\n_cell_volume 49.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.67 0.33 0.5 1.0\n Zn Zn3 1 0.33 0.67 0.0 1.0\n O O0 1 0.67 0.33 0.88 1.0\n O O1 1 0.33 0.67 0.38 1.0\n", + "zmatrix": "Zn\nZn 1 3.3\nO 1 2.0 2 144\nO 1 2.0 2 36 3 0", + "mbid": "mb-log-kvrh-01066", + "atom_sequences": "Zn Zn O O", + "atom_sequences_plusplus": "Zn Zn O O 3.29 3.29 5.31 90 90 120", + "crystal_text_llm": "3.3 3.3 5.3\n90 90 119\nZn\n0.67 0.33 0.50\nZn\n0.33 0.67 0.00\nO\n0.67 0.33 0.88\nO\n0.33 0.67 0.38", + "slices": "Zn Zn O O 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o - 1 2 o o - 1 2 o + - 1 3 o o o " + }, + { + "local_env": "Cmcm\nTb (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Tb]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nSi (2c) [Si][Si]1([Tb])([Tb])([Tb])[Si][Tb][Co]1\nCo (2c) [Tb]12[Si]3[Tb@]45[Si]672[Co]283[Si]1[Tb@@]16[Tb]47([Si]52)[Si]81\nSi (2c) [Tb]1[Si@]23[Co]4[Si@@]56[Tb]3[Si]3784[Co]2[Si@@]21[Co]3[Si@]([Tb]72)([Tb]5)[Co]68", + "composition": "Co2Si4Tb2", + "cif_symmetrized": "data_TbCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.04\n_cell_length_b 16.21\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TbCoSi2\n_chemical_formula_sum 'Tb4 Co4 Si8'\n_cell_volume 262.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_TbCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.04\n_cell_length_c 8.35\n_cell_angle_alpha 104.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCoSi2\n_chemical_formula_sum 'Tb2 Co2 Si4'\n_cell_volume 131.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.25 0.89 0.79 1.0\n Tb Tb7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", + "zmatrix": "Tb\nTb 1 5.4\nCo 1 3.1 2 36\nCo 2 3.1 1 36 3 180\nSi 3 2.3 4 38 2 -90\nSi 4 2.3 3 38 5 -180\nSi 3 2.2 1 67 5 -138\nSi 4 2.2 2 67 6 138", + "mbid": "mb-log-kvrh-01073", + "atom_sequences": "Tb Tb Co Co Si Si Si Si", + "atom_sequences_plusplus": "Tb Tb Co Co Si Si Si Si 4.0 4.04 8.35 104 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n104 90 90\nTb\n0.25 0.89 0.79\nTb\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", + "slices": "Tb Tb Co Co Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 4 o o o 0 4 o + o 0 3 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o - - 1 6 o o - 1 5 o - o 1 5 o o o 1 2 o o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 2 6 o o o 3 5 - o o 3 5 o o o 3 7 o o o 3 4 o o o 3 4 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Pm-3m\nSr (1a) [Bi][Sr][Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (3c) [Bi][Sr][Bi][Sr][Bi][Sr][Bi].[Bi][Sr][Bi].[Bi].[Bi].[Bi]", + "composition": "Bi3Sr", + "cif_symmetrized": "data_SrBi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrBi3\n_chemical_formula_sum 'Sr1 Bi3'\n_cell_volume 130.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBi3\n_chemical_formula_sum 'Sr1 Bi3'\n_cell_volume 130.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.0 1.0\n Bi Bi2 1 0.5 0.0 0.5 1.0\n Bi Bi3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sr\nBi 1 3.6\nBi 2 3.6 1 60\nBi 2 3.6 1 60 3 -71", + "mbid": "mb-log-kvrh-01078", + "atom_sequences": "Sr Bi Bi Bi", + "atom_sequences_plusplus": "Sr Bi Bi Bi 5.08 5.08 5.08 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nSr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.00\nBi\n0.50 0.00 0.50\nBi\n0.00 0.50 0.50", + "slices": "Sr Bi Bi Bi 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Pnma\nCo (4c) P1234[Nb]567[Nb]892[Nb]2%101[Nb]1%119P968[Co]68%124[Co]435[Nb]352P%1018[Nb]1%115[Co]796P%12431\nNb (4c) [Co]12[P@@]34[Co]5[Co@@]63[P@]37[Nb]89%104P4%112[Nb]2%121[Co@]1([P@]582)[Nb]4%12([Co]3%11)[P@]%101[Co@]679\nP (4c) [Nb]1234[Co]567[Nb]893[Co@@]31[Nb]1%102[Co]245P456[Nb]678[Nb]9314[Co]%10256", + "composition": "Co4Nb4P4", + "cif_symmetrized": "data_NbCoP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.14\n_cell_length_b 3.6\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbCoP\n_chemical_formula_sum 'Nb4 Co4 P4'\n_cell_volume 154.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.25 0.83 1.0\n Co Co1 4 0.15 0.25 0.44 1.0\n P P2 4 0.22 0.75 0.62 1.0\n", + "cif_p1": "data_NbCoP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 6.14\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoP\n_chemical_formula_sum 'Nb4 Co4 P4'\n_cell_volume 154.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.47 0.67 1.0\n Nb Nb1 1 0.75 0.97 0.83 1.0\n Nb Nb2 1 0.25 0.53 0.33 1.0\n Nb Nb3 1 0.25 0.03 0.17 1.0\n Co Co4 1 0.75 0.35 0.06 1.0\n Co Co5 1 0.75 0.85 0.44 1.0\n Co Co6 1 0.25 0.65 0.94 1.0\n Co Co7 1 0.25 0.15 0.56 1.0\n P P8 1 0.75 0.72 0.12 1.0\n P P9 1 0.75 0.22 0.38 1.0\n P P10 1 0.25 0.28 0.88 1.0\n P P11 1 0.25 0.78 0.62 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nNb 1 3.0 2 99\nNb 3 3.3 1 99 2 -180\nCo 3 2.8 4 55 1 91\nCo 2 2.8 3 31 1 108\nCo 1 2.8 2 55 6 -128\nCo 4 2.8 1 31 3 -108\nP 5 2.3 6 30 3 112\nP 8 2.2 5 27 1 -53\nP 7 2.3 8 30 1 -112\nP 6 2.2 7 27 3 53", + "mbid": "mb-log-kvrh-01085", + "atom_sequences": "Nb Nb Nb Nb Co Co Co Co P P P P", + "atom_sequences_plusplus": "Nb Nb Nb Nb Co Co Co Co P P P P 3.6 6.14 6.96 90 90 90", + "crystal_text_llm": "3.6 6.1 7.0\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nNb\n0.25 0.03 0.17\nCo\n0.75 0.35 0.06\nCo\n0.75 0.85 0.44\nCo\n0.25 0.65 0.94\nCo\n0.25 0.15 0.56\nP\n0.75 0.72 0.12\nP\n0.75 0.22 0.38\nP\n0.25 0.28 0.88\nP\n0.25 0.78 0.62", + "slices": "Nb Nb Nb Nb Co Co Co Co P P P P 0 7 o o o 0 7 + o o 0 10 o o o 0 10 + o o 0 11 o o o 0 11 + o o 0 2 o o o 0 2 + o o 0 6 o o o 0 6 + o o 0 9 o o o 0 4 o o + 0 5 o o o 1 11 o o o 1 11 + o o 1 6 o o o 1 6 + o o 1 7 o + o 1 7 + + o 1 3 o + + 1 3 + + + 1 10 o + o 1 10 + + o 1 5 o o o 1 8 o o + 1 4 o + + 2 4 - o o 2 4 o o o 2 9 - o o 2 9 o o o 2 8 - o o 2 8 o o o 2 5 - o o 2 5 o o o 2 7 o o o 2 6 o o - 2 11 o o o 3 8 - - o 3 8 o - o 3 5 - - o 3 5 o - o 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 6 o - - 3 10 o o - 3 7 o o o 4 10 o o - 4 10 + o - 4 6 o o - 4 6 + o - 4 9 o o o 4 8 o o o 5 11 o o o 5 11 + o o 5 7 o + o 5 7 + + o 5 8 o o o 5 9 o + o 6 8 - o + 6 8 o o + 6 10 o o o 6 11 o o o 7 9 - o o 7 9 o o o 7 11 o - o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nTl (1a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Tl].[Tl].[Tl].[Tl].[Tl]\nCu (2d) [Cu][Se][Cu][Cu]12([Se][Cu][Se]1)[Cu][Se]2\nSe (2e) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Tl].[Tl].[Tl].[Tl]", + "composition": "Cu2Se2Tl", + "cif_symmetrized": "data_Tl(CuSe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 14.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(CuSe)2\n_chemical_formula_sum 'Tl2 Cu4 Se4'\n_cell_volume 215.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Se Se2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Tl(CuSe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.71\n_cell_angle_alpha 104.53\n_cell_angle_beta 104.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CuSe)2\n_chemical_formula_sum 'Tl1 Cu2 Se2'\n_cell_volume 107.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Se Se2 1 0.64 0.64 0.29 1.0\n Se Se3 1 0.36 0.36 0.71 1.0\n", + "zmatrix": "Tl\nCu 1 4.1\nCu 2 2.7 1 70\nSe 2 2.5 3 56 1 -62\nSe 3 2.5 2 56 4 180", + "mbid": "mb-log-kvrh-01089", + "atom_sequences": "Tl Cu Cu Se Se", + "atom_sequences_plusplus": "Tl Cu Cu Se Se 3.87 3.87 7.71 104 104 90", + "crystal_text_llm": "3.9 3.9 7.7\n104 104 90\nTl\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSe\n0.64 0.64 0.29\nSe\n0.36 0.36 0.71", + "slices": "Tl Cu Cu Se Se 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Zr]1[Zr]2[Zr]3C42[Zr]1[Zr]4[Zr]3\nS (2d) [Zr@@]123[Zr@@]45[Zr@@]62S2734[Zr@@]31[Zr@@]52[Zr@@]673\nZr (4f) [C][Zr]([S])([S])([S])([C])[C]", + "composition": "C2S2Zr4", + "cif_symmetrized": "data_Zr2CS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 12.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zr2CS\n_chemical_formula_sum 'Zr4 C2 S2'\n_cell_volume 125.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.4 1.0\n C C1 2 0.0 0.0 0.0 1.0\n S S2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Zr2CS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 12.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2CS\n_chemical_formula_sum 'Zr4 C2 S2'\n_cell_volume 125.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.4 1.0\n Zr Zr5 1 0.67 0.33 0.9 1.0\n Zr Zr6 1 0.67 0.33 0.6 1.0\n Zr Zr7 1 0.33 0.67 0.1 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n S S2 1 0.67 0.33 0.25 1.0\n S S3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Zr\nZr 1 6.4\nZr 1 3.2 2 21\nZr 1 3.7 3 141 2 180\nC 3 2.3 1 47 2 90\nC 4 2.3 1 122 5 0\nS 1 2.7 4 47 5 60\nS 2 2.7 3 47 5 -60", + "mbid": "mb-log-kvrh-01099", + "atom_sequences": "Zr Zr Zr Zr C C S S", + "atom_sequences_plusplus": "Zr Zr Zr Zr C C S S 3.43 3.43 12.26 90 90 120", + "crystal_text_llm": "3.4 3.4 12.3\n90 90 120\nZr\n0.33 0.67 0.40\nZr\n0.67 0.33 0.90\nZr\n0.67 0.33 0.60\nZr\n0.33 0.67 0.10\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00\nS\n0.67 0.33 0.25\nS\n0.33 0.67 0.75", + "slices": "Zr Zr Zr Zr C C S S 0 6 - o o 0 6 o o o 0 6 o + o 0 4 o + o 0 4 o o o 0 4 + + o 1 5 o o + 1 5 + o + 1 5 + + + 1 7 o o o 1 7 o - o 1 7 + o o 2 4 o o o 2 4 + o o 2 4 + + o 2 7 o o o 2 7 o - o 2 7 + o o 3 6 - o o 3 6 o o o 3 6 o + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Ag]1=[Bi][Ag]2[Bi]([Ag]=[Bi]1)[Sr]2.[Bi]1=[Ag][Bi]=[Ag][Bi]=[Ag]1\nAg (2c) [Sr][Bi]1[Sr][Ag]21([Sr])([Sr])[Bi]1[Sr][Bi]2[Sr]1\nBi (2d) [Sr]1[Ag]234[Sr][Ag]561[Bi]4[Ag]([Sr]2)([Sr]3)([Sr]5)[Sr]6", + "composition": "Ag2Bi2Sr2", + "cif_symmetrized": "data_SrAgBi\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 8.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrAgBi\n_chemical_formula_sum 'Sr2 Ag2 Bi2'\n_cell_volume 186.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.25 1.0\n Bi Bi2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_SrAgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 8.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgBi\n_chemical_formula_sum 'Sr2 Ag2 Bi2'\n_cell_volume 186.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.0 0.0 0.5 1.0\n Ag Ag2 1 0.33 0.67 0.25 1.0\n Ag Ag3 1 0.67 0.33 0.75 1.0\n Bi Bi4 1 0.33 0.67 0.75 1.0\n Bi Bi5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.4\nAg 2 3.6 1 52\nAg 2 3.6 3 93 1 137\nBi 4 2.9 2 67 3 66\nBi 3 2.9 2 67 1 -71", + "mbid": "mb-log-kvrh-01102", + "atom_sequences": "Sr Sr Ag Ag Bi Bi", + "atom_sequences_plusplus": "Sr Sr Ag Ag Bi Bi 4.95 4.95 8.79 90 90 120", + "crystal_text_llm": "5.0 5.0 8.8\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nAg\n0.33 0.67 0.25\nAg\n0.67 0.33 0.75\nBi\n0.33 0.67 0.75\nBi\n0.67 0.33 0.25", + "slices": "Sr Sr Ag Ag Bi Bi 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "Cmcm\nIn (2c) [In].[In].[In].[I].[I].[I].[I].[I].[I].[I]\nI (2c) [In].[In].[In].[In].[In].[In].[In].[I]", + "composition": "I2In2", + "cif_symmetrized": "data_InI\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.86\n_cell_length_b 13.0\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural InI\n_chemical_formula_sum 'In4 I4'\n_cell_volume 312.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.4 0.25 1.0\n I I1 4 0.0 0.14 0.25 1.0\n", + "cif_p1": "data_InI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.95\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InI\n_chemical_formula_sum 'In2 I2'\n_cell_volume 156.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.4 0.75 0.79 1.0\n In In1 1 0.6 0.25 0.21 1.0\n I I2 1 0.14 0.75 0.29 1.0\n I I3 1 0.86 0.25 0.71 1.0\n", + "zmatrix": "In\nIn 1 5.1\nI 1 3.3 2 43\nI 2 3.3 1 43 3 180", + "mbid": "mb-log-kvrh-01105", + "atom_sequences": "In In I I", + "atom_sequences_plusplus": "In In I I 4.86 4.95 6.94 90 110 90", + "crystal_text_llm": "4.9 5.0 6.9\n90 110 90\nIn\n0.40 0.75 0.79\nIn\n0.60 0.25 0.21\nI\n0.14 0.75 0.29\nI\n0.86 0.25 0.71", + "slices": "In In I I 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 0 2 + o + 0 1 o o + 0 1 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 - o - 1 3 o o - 1 3 o o o " + }, + { + "local_env": "R-3m\nMg (1a) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) [Mg]Cl.[Mg].[Mg]", + "composition": "Cl2Mg", + "cif_symmetrized": "data_MgCl2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 19.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg3 Cl6'\n_cell_volume 230.79\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.0 0.0 1.0\n Cl Cl1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_MgCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 6.91\n_cell_angle_alpha 30.86\n_cell_angle_beta 30.86\n_cell_angle_gamma 30.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 76.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n Cl Cl2 1 0.74 0.74 0.74 1.0\n", + "zmatrix": "Mg\nCl 1 5.2\nCl 2 9.3 1 180", + "mbid": "mb-log-kvrh-01109", + "atom_sequences": "Mg Cl Cl", + "atom_sequences_plusplus": "Mg Cl Cl 6.91 6.91 6.91 30 30 30", + "crystal_text_llm": "6.9 6.9 6.9\n30 30 30\nMg\n0.00 0.00 0.00\nCl\n0.26 0.26 0.26\nCl\n0.74 0.74 0.74", + "slices": "Mg Cl Cl 0 1 o - o 0 1 - o o 0 1 o o - 0 2 - - o 0 2 o - - 0 2 - o - " + }, + { + "local_env": "Pm-3m\nPb (1a) [Y@@]123[Y@]45[Y@]61[Y@]17[Y]892[Y]2%103[Y@]34[Y@@]45[Y@@]61[Y@]14[Y]479[Pb@@]82[Y]%10314\nC (1b) [Y][C@]12[Y@@]34[Y@@]51[Y]123[Y]4[Y]51\nY (3c) [C][Y][C]", + "composition": "CPbY3", + "cif_symmetrized": "data_Y3PbC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Y3PbC\n_chemical_formula_sum 'Y3 Pb1 C1'\n_cell_volume 119.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Y3PbC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3PbC\n_chemical_formula_sum 'Y3 Pb1 C1'\n_cell_volume 119.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.0 0.5 1.0\n Y Y2 1 0.0 0.5 0.5 1.0\n Y Y3 1 0.5 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.5\nY 1 3.5 2 60\nPb 1 3.5 2 60 3 -71\nC 1 2.5 2 45 3 55", + "mbid": "mb-log-kvrh-01111", + "atom_sequences": "Y Y Y Pb C", + "atom_sequences_plusplus": "Y Y Y Pb C 4.92 4.92 4.92 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nY\n0.50 0.00 0.50\nY\n0.00 0.50 0.50\nY\n0.50 0.50 0.00\nPb\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Y Y Y Pb C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Nd]345[Nd]671[Nd@]15[Nd@]58[Nd@@]94[Nd]423[Nd@@]26[Nd@@]37[Nd@@]18[Nd@]13[Nd@]42[Nd@@]591\nNd (3c) [Nd]12[Nd]3[In]4[Nd@]53[Nd]1[In]5[Nd]135[In]2[Nd@]21[In]1[Nd@]65[Nd@@]43[Nd@]216", + "composition": "InNd3", + "cif_symmetrized": "data_Nd3In\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Nd3In\n_chemical_formula_sum 'Nd3 In1'\n_cell_volume 124.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nd3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3In\n_chemical_formula_sum 'Nd3 In1'\n_cell_volume 124.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.0 0.5 0.5 1.0\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Nd Nd3 1 0.5 0.0 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nd\nNd 1 3.5\nNd 1 3.5 2 60\nIn 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-01117", + "atom_sequences": "Nd Nd Nd In", + "atom_sequences_plusplus": "Nd Nd Nd In 4.99 4.99 4.99 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nNd\n0.00 0.50 0.50\nNd\n0.50 0.50 0.00\nNd\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00", + "slices": "Nd Nd Nd In 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "P6_3/m\nPr (2c) Br[Pr](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[Pr](Br)(Br)Br.Br[Pr](Br)(Br)Br.Br[Pr]", + "composition": "Br6Pr2", + "cif_symmetrized": "data_PrBr3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 8.07\n_cell_length_b 8.07\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural PrBr3\n_chemical_formula_sum 'Pr2 Br6'\n_cell_volume 251.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.25 1.0\n Br Br1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_PrBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.07\n_cell_length_b 8.07\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrBr3\n_chemical_formula_sum 'Pr2 Br6'\n_cell_volume 251.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.67 0.33 0.75 1.0\n Pr Pr7 1 0.33 0.67 0.25 1.0\n Br Br0 1 0.61 0.7 0.75 1.0\n Br Br1 1 0.91 0.61 0.25 1.0\n Br Br2 1 0.39 0.3 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.3 0.91 0.75 1.0\n Br Br5 1 0.7 0.09 0.25 1.0\n", + "zmatrix": "Pr\nPr 1 5.2\nBr 2 3.1 1 35\nBr 1 3.1 3 70 2 79\nBr 1 3.1 2 35 3 -180\nBr 2 3.1 5 70 3 -79\nBr 2 3.1 6 74 3 -77\nBr 1 3.1 4 74 5 77", + "mbid": "mb-log-kvrh-01119", + "atom_sequences": "Pr Pr Br Br Br Br Br Br", + "atom_sequences_plusplus": "Pr Pr Br Br Br Br Br Br 8.07 8.07 4.45 90 90 120", + "crystal_text_llm": "8.1 8.1 4.5\n90 90 120\nPr\n0.67 0.33 0.75\nPr\n0.33 0.67 0.25\nBr\n0.61 0.70 0.75\nBr\n0.91 0.61 0.25\nBr\n0.39 0.30 0.25\nBr\n0.09 0.39 0.75\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", + "slices": "Pr Pr Br Br Br Br Br Br 0 4 o o o 0 4 o o + 0 6 o - o 0 2 o o o 0 7 o o o 0 7 o o + 0 3 o o o 0 3 o o + 0 5 + o o 1 5 o o - 1 5 o o o 1 3 - o o 1 6 o o - 1 6 o o o 1 4 o o o 1 2 o o - 1 2 o o o 1 7 o + o 2 4 o o o 2 4 o o + 2 5 o o o 2 7 o + o 2 7 o + + 2 6 o o o 2 3 o o o 2 3 o o + 3 4 o o o 3 5 + o - 3 5 + o o 3 7 o o o 3 6 + o - 3 6 + o o 4 5 o o - 4 5 o o o 4 6 o - - 4 6 o - o 4 7 o o o 5 7 - o o 5 7 - o + 5 6 o o o 6 7 o + o 6 7 o + + " + }, + { + "local_env": "P4/nmm\nFe (2a) [Li]P12([Li])[Fe]P3[Fe]4562[Fe]1P4([Fe]6P5[Fe]3)([Li])[Li]\nP (2c) [Fe]1[Fe][Fe][Fe]1.[Li]P([Li])([Li])([Li])[Li]\nLi (2c) [Li]P1[Fe@]23[Fe@]41P([Fe@]14[Fe@@]3(P2[Li])P1[Li])[Li].[Li][P]", + "composition": "Fe2Li2P2", + "cif_symmetrized": "data_LiFeP\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LiFeP\n_chemical_formula_sum 'Li2 Fe2 P2'\n_cell_volume 80.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.65 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.21 1.0\n", + "cif_p1": "data_LiFeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP\n_chemical_formula_sum 'Li2 Fe2 P2'\n_cell_volume 80.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.75 0.65 1.0\n Li Li1 1 0.25 0.25 0.35 1.0\n Fe Fe4 1 0.75 0.25 0.0 1.0\n Fe Fe5 1 0.25 0.75 0.0 1.0\n P P2 1 0.25 0.25 0.79 1.0\n P P3 1 0.75 0.75 0.21 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nFe 2 2.8 1 92\nFe 3 2.6 2 62 1 -91\nP 2 2.6 1 56 3 152\nP 3 2.2 4 54 1 -28", + "mbid": "mb-log-kvrh-01122", + "atom_sequences": "Li Li Fe Fe P P", + "atom_sequences_plusplus": "Li Li Fe Fe P P 3.7 3.7 5.87 90 90 90", + "crystal_text_llm": "3.7 3.7 5.9\n90 90 90\nLi\n0.75 0.75 0.65\nLi\n0.25 0.25 0.35\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nP\n0.25 0.25 0.79\nP\n0.75 0.75 0.21", + "slices": "Li Li Fe Fe P P 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 5 o o o 0 5 o o + 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o - 2 4 + o - 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o - 3 4 o + - " + }, + { + "local_env": "R-3m\nFe (1a) Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl\nCl (2c) Cl[Fe].[Fe].[Fe]", + "composition": "Cl2Fe", + "cif_symmetrized": "data_FeCl2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 20.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural FeCl2\n_chemical_formula_sum 'Fe3 Cl6'\n_cell_volume 215.29\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.0 0.0 1.0\n Cl Cl1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_FeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 6.97\n_cell_angle_alpha 29.27\n_cell_angle_beta 29.27\n_cell_angle_gamma 29.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCl2\n_chemical_formula_sum 'Fe1 Cl2'\n_cell_volume 71.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.74 0.74 0.74 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Fe\nCl 1 14.7\nCl 1 5.3 2 0", + "mbid": "mb-log-kvrh-01123", + "atom_sequences": "Fe Cl Cl", + "atom_sequences_plusplus": "Fe Cl Cl 6.97 6.97 6.97 29 29 29", + "crystal_text_llm": "7.0 7.0 7.0\n29 29 29\nFe\n0.00 0.00 0.00\nCl\n0.74 0.74 0.74\nCl\n0.26 0.26 0.26", + "slices": "Fe Cl Cl 0 2 o - o 0 2 - o o 0 2 o o - 0 1 - - o 0 1 o - - 0 1 - o - " + }, + { + "local_env": "P3_121\nZn (3a) [O][Zn]([O])([O])[O]\nBa (3b) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (6c) [Ba][Zn]1O[Zn][Ba]1", + "composition": "Ba3O6Zn3", + "cif_symmetrized": "data_BaZnO2\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural BaZnO2\n_chemical_formula_sum 'Ba3 Zn3 O6'\n_cell_volume 210.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.65 0.17 1.0\n Zn Zn1 3 0.0 0.58 0.67 1.0\n O O2 6 0.12 0.42 0.88 1.0\n", + "cif_p1": "data_BaZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZnO2\n_chemical_formula_sum 'Ba3 Zn3 O6'\n_cell_volume 210.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.65 0.0 0.83 1.0\n Ba Ba10 1 0.0 0.65 0.17 1.0\n Ba Ba11 1 0.35 0.35 0.5 1.0\n Zn Zn6 1 0.42 0.42 0.0 1.0\n Zn Zn7 1 0.0 0.58 0.67 1.0\n Zn Zn8 1 0.58 0.0 0.33 1.0\n O O0 1 0.12 0.42 0.88 1.0\n O O1 1 0.58 0.7 0.21 1.0\n O O2 1 0.3 0.88 0.54 1.0\n O O3 1 0.7 0.58 0.79 1.0\n O O4 1 0.42 0.12 0.12 1.0\n O O5 1 0.88 0.3 0.46 1.0\n", + "zmatrix": "Ba\nBa 1 8.2\nBa 1 4.1 2 2\nZn 3 3.4 2 57 1 99\nZn 3 3.2 2 55 4 176\nZn 3 3.2 1 55 4 13\nO 5 2.1 3 65 1 0\nO 4 2.1 3 52 2 74\nO 5 2.0 2 61 7 87\nO 3 2.7 7 66 1 -52\nO 4 2.0 6 17 3 -116\nO 6 2.0 1 61 11 87", + "mbid": "mb-log-kvrh-01128", + "atom_sequences": "Ba Ba Ba Zn Zn Zn O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Zn Zn Zn O O O O O O 5.97 5.97 6.83 90 90 120", + "crystal_text_llm": "6.0 6.0 6.8\n90 90 120\nBa\n0.65 0.00 0.83\nBa\n0.00 0.65 0.17\nBa\n0.35 0.35 0.50\nZn\n0.42 0.42 0.00\nZn\n0.00 0.58 0.67\nZn\n0.58 0.00 0.33\nO\n0.12 0.42 0.88\nO\n0.58 0.70 0.21\nO\n0.30 0.88 0.54\nO\n0.70 0.58 0.79\nO\n0.42 0.12 0.12\nO\n0.88 0.30 0.46", + "slices": "Ba Ba Ba Zn Zn Zn O O O O O O 0 8 o - o 0 6 o - o 0 6 + o o 0 9 o o o 0 9 o - o 0 10 o o + 0 7 o - + 0 3 o - + 0 4 + o o 0 11 o o o 1 10 - o o 1 10 o + o 1 3 - o o 1 9 - o - 1 7 - o o 1 7 o o o 1 6 o o - 1 11 - o o 1 5 o + o 1 8 o o o 2 11 - o o 2 11 o o o 2 8 o o o 2 8 o - o 2 6 o o o 2 4 o o o 2 10 o o o 2 5 o o o 2 7 o o o 2 9 o o o 3 6 o o - 3 10 o o o 3 9 o o - 3 7 o o o 4 9 - o o 4 11 - o o 4 6 o o o 4 8 o o o 5 8 o - o 5 10 o o o 5 7 o - o 5 11 o o o " + }, + { + "local_env": "P-62m\nGa (1a) [La][Mg][Mg][Mg][Ga]1[Mg][Mg]1.[Mg].[La].[La]\nGa (2d) [La]1[La][La]1[Mg][Ga]1[Mg][La]2[La]([Mg]1)[La]2\nLa (3f) [La][La]1([La])[Ga]2[Mg][Ga]3[Mg][Ga]1[Mg][Ga]1[La@@]([Ga]([Mg]2)[Mg]3)([Mg]1)[La]\nMg (3g) [La]1[La][La]2[Ga]3[Mg][Ga]([Mg]3)[La]3[Ga]2[Mg][Ga]1[La][La]3", + "composition": "Ga3La3Mg3", + "cif_symmetrized": "data_LaMgGa\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LaMgGa\n_chemical_formula_sum 'La3 Mg3 Ga3'\n_cell_volume 231.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.58 0.0 1.0\n Mg Mg1 3 0.0 0.24 0.5 1.0\n Ga Ga2 2 0.33 0.67 0.5 1.0\n Ga Ga3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LaMgGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMgGa\n_chemical_formula_sum 'La3 Mg3 Ga3'\n_cell_volume 231.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La6 1 0.0 0.58 0.0 1.0\n La La7 1 0.42 0.42 0.0 1.0\n La La8 1 0.58 0.0 0.0 1.0\n Mg Mg0 1 0.0 0.24 0.5 1.0\n Mg Mg1 1 0.76 0.76 0.5 1.0\n Mg Mg2 1 0.24 0.0 0.5 1.0\n Ga Ga3 1 0.33 0.67 0.5 1.0\n Ga Ga4 1 0.67 0.33 0.5 1.0\n Ga Ga5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.9\nLa 2 3.9 1 150\nMg 1 3.4 2 58 3 52\nMg 2 3.4 4 92 1 102\nMg 4 3.2 3 26 2 -157\nGa 5 2.9 4 30 2 109\nGa 5 2.9 6 30 2 -109\nGa 4 3.0 6 57 2 66", + "mbid": "mb-log-kvrh-01133", + "atom_sequences": "La La La Mg Mg Mg Ga Ga Ga", + "atom_sequences_plusplus": "La La La Mg Mg Mg Ga Ga Ga 7.6 7.6 4.63 90 90 120", + "crystal_text_llm": "7.6 7.6 4.6\n90 90 119\nLa\n0.00 0.58 0.00\nLa\n0.42 0.42 0.00\nLa\n0.58 0.00 0.00\nMg\n0.00 0.24 0.50\nMg\n0.76 0.76 0.50\nMg\n0.24 0.00 0.50\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50\nGa\n0.00 0.00 0.00", + "slices": "La La La Mg Mg Mg Ga Ga Ga 0 7 - o - 0 7 - o o 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 4 - o - 0 4 - o o 0 8 o + o 0 3 o o - 0 3 o o o 0 5 o + - 0 5 o + o 0 6 o o - 0 6 o o o 1 3 o o - 1 3 o o o 1 8 o o o 1 6 o o - 1 6 o o o 1 2 o + o 1 2 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 2 6 o - - 2 6 o - o 2 7 o o - 2 7 o o o 2 5 o o - 2 5 o o o 2 4 o - - 2 4 o - o 2 3 + o - 2 3 + o o 2 8 + o o 3 7 - o o 3 8 o o o 3 8 o o + 3 5 o o o 3 4 - - o 3 6 o o o 4 6 o o o 4 7 o o o 4 8 + + o 4 8 + + + 4 5 + + o 5 8 o o o 5 8 o o + 5 6 o - o 5 7 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Cu]\nO (4e) O=[Cu]\nRb (4e) [Cu]O[Rb].[Cu]O[Rb].[Cu]O[Rb].[O][Rb].[Rb]\nRb (4e) [Cu]O[Rb].[Cu]O[Rb].[O][Rb].[O]\nRb (4e) [Cu]O[Rb].[Rb]O[Rb].[O][Rb].[O]\nCu (4e) [O][Cu][O]", + "composition": "Cu4O8Rb12", + "cif_symmetrized": "data_Rb3CuO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.82\n_cell_length_b 9.8\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Rb3CuO2\n_chemical_formula_sum 'Rb12 Cu4 O8'\n_cell_volume 593.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.24 0.71 0.31 1.0\n Rb Rb1 4 0.25 0.03 0.5 1.0\n Rb Rb2 4 0.26 0.03 0.13 1.0\n Cu Cu3 4 0.29 0.18 0.83 1.0\n O O4 4 0.07 0.06 0.78 1.0\n O O5 4 0.49 0.7 0.12 1.0\n", + "cif_p1": "data_Rb3CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 9.44\n_cell_length_c 9.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3CuO2\n_chemical_formula_sum 'Rb12 Cu4 O8'\n_cell_volume 593.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.74 0.5 0.03 1.0\n Rb Rb13 1 0.76 0.0 0.53 1.0\n Rb Rb14 1 0.26 0.5 0.97 1.0\n Rb Rb15 1 0.24 1.0 0.47 1.0\n Rb Rb16 1 0.64 0.37 0.47 1.0\n Rb Rb17 1 0.86 0.13 0.97 1.0\n Rb Rb18 1 0.36 0.63 0.53 1.0\n Rb Rb19 1 0.14 0.87 0.03 1.0\n Rb Rb20 1 0.57 0.81 0.21 1.0\n Rb Rb21 1 0.93 0.69 0.71 1.0\n Rb Rb22 1 0.43 0.19 0.79 1.0\n Rb Rb23 1 0.07 0.31 0.29 1.0\n Cu Cu8 1 0.46 0.17 0.18 1.0\n Cu Cu9 1 0.04 0.33 0.68 1.0\n Cu Cu10 1 0.54 0.83 0.82 1.0\n Cu Cu11 1 0.96 0.67 0.32 1.0\n O O0 1 0.13 0.62 0.2 1.0\n O O1 1 0.37 0.88 0.7 1.0\n O O2 1 0.87 0.38 0.8 1.0\n O O3 1 0.63 0.12 0.3 1.0\n O O4 1 0.21 0.28 0.56 1.0\n O O5 1 0.71 0.78 0.94 1.0\n O O6 1 0.29 0.22 0.06 1.0\n O O7 1 0.79 0.72 0.44 1.0\n", + "zmatrix": "Rb\nRb 1 6.8\nRb 2 7.9 1 82\nRb 3 6.8 1 54 2 -180\nRb 2 3.9 1 39 3 -7\nRb 2 4.5 5 89 3 -32\nRb 5 3.5 4 13 3 31\nRb 4 4.5 7 89 1 32\nRb 7 3.6 8 37 1 41\nRb 5 3.7 7 69 3 -66\nRb 5 3.6 6 37 3 -41\nRb 7 3.7 5 69 9 82\nCu 1 3.3 5 50 12 -60\nCu 7 3.3 3 48 11 61\nCu 3 3.3 7 50 10 60\nCu 5 3.3 1 48 9 -61\nO 8 2.9 9 51 12 10\nO 15 1.8 4 11 7 -94\nO 6 2.9 11 51 10 -10\nO 13 1.8 2 11 5 94\nO 14 1.8 12 46 5 -25\nO 15 1.8 10 58 3 68\nO 13 1.8 12 58 1 -68\nO 16 1.8 10 46 7 25", + "mbid": "mb-log-kvrh-01136", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu O O O O O O O O 6.82 9.44 9.8 90 90 109", + "crystal_text_llm": "6.8 9.4 9.8\n90 90 109\nRb\n0.74 0.50 0.03\nRb\n0.76 0.00 0.53\nRb\n0.26 0.50 0.97\nRb\n0.24 1.00 0.47\nRb\n0.64 0.37 0.47\nRb\n0.86 0.13 0.97\nRb\n0.36 0.63 0.53\nRb\n0.14 0.87 0.03\nRb\n0.57 0.81 0.21\nRb\n0.93 0.69 0.71\nRb\n0.43 0.19 0.79\nRb\n0.07 0.31 0.29\nCu\n0.46 0.17 0.18\nCu\n0.04 0.33 0.68\nCu\n0.54 0.83 0.82\nCu\n0.96 0.67 0.32\nO\n0.13 0.62 0.20\nO\n0.37 0.88 0.70\nO\n0.87 0.38 0.80\nO\n0.63 0.12 0.30\nO\n0.21 0.28 0.56\nO\n0.71 0.78 0.94\nO\n0.29 0.22 0.06\nO\n0.79 0.72 0.44", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Cu Cu Cu Cu O O O O O O O O 0 22 o o o 0 12 o o o 0 21 o o - 0 2 o o - 0 2 + o - 0 18 o o - 0 16 + o o 0 15 o o o 0 7 + o o 1 3 o - o 1 3 + - o 1 17 o - o 1 14 o - o 1 19 o o o 1 23 o - o 1 20 + o o 1 13 + o o 1 6 o - o 2 13 o o o 2 18 - o o 2 16 o o + 2 22 o o + 2 21 o o o 2 14 o o o 2 5 - o o 3 23 - o o 3 15 - o o 3 20 o + o 3 17 o o o 3 19 o + o 3 12 o + o 3 4 o + o 4 12 o o o 4 20 o o o 4 10 o o o 4 23 o o o 4 6 o o o 4 11 + o o 4 19 o o o 4 13 + o o 4 15 o o o 4 18 o o o 4 9 o o o 5 14 o - o 5 19 o o + 5 8 o - + 5 18 o o o 5 10 o o o 5 12 o o + 5 21 o - o 5 7 + - + 5 13 + o o 5 22 + o + 5 11 + o + 6 16 o o o 6 11 o o o 6 13 o o o 6 15 - o o 6 17 o o o 6 9 - o o 6 20 o o o 6 23 o o o 6 8 o o o 6 14 o o o 7 21 - o - 7 9 - o - 7 15 - o o 7 22 o + o 7 14 o o - 7 16 o o o 7 8 o o o 7 10 o + - 7 17 o o - 7 12 o + o 8 16 o o o 8 19 o + o 8 21 o o - 8 23 o o o 8 15 o o o 9 23 o o o 9 21 o o o 9 14 o o o 9 18 o o o 9 17 + o o 10 20 o o o 10 13 o o o 10 22 o o + 10 17 o - o 10 18 o o o 11 19 - o o 11 16 o o o 11 22 o o o 11 12 o o o 11 20 o o o 12 22 o o o 12 19 o o o 13 18 - o o 13 20 o o o 14 17 o o o 14 21 o o o 15 23 o o o 15 16 + o o " + }, + { + "local_env": "Ibam\nBe (2a) Cl[Be]Cl.[Cl].[Cl]\nCl (4j) [Be]Cl.[Be]", + "composition": "Be2Cl4", + "cif_symmetrized": "data_BeCl2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 5.74\n_cell_length_b 10.63\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural BeCl2\n_chemical_formula_sum 'Be4 Cl8'\n_cell_volume 320.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.25 1.0\n Cl Cl1 8 0.19 0.1 0.0 1.0\n", + "cif_p1": "data_BeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.74\n_cell_length_c 6.59\n_cell_angle_alpha 115.82\n_cell_angle_beta 113.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCl2\n_chemical_formula_sum 'Be2 Cl4'\n_cell_volume 160.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.25 0.0 0.0 1.0\n Be Be1 1 0.75 0.0 0.0 1.0\n Cl Cl2 1 0.6 0.91 0.21 1.0\n Cl Cl3 1 0.4 0.09 0.79 1.0\n Cl Cl4 1 0.1 0.3 0.21 1.0\n Cl Cl5 1 0.9 0.7 0.79 1.0\n", + "zmatrix": "Be\nBe 1 2.6\nCl 2 4.9 1 75\nCl 1 4.8 2 106 3 -99\nCl 1 2.0 2 130 4 68\nCl 5 4.1 3 59 4 0", + "mbid": "mb-log-kvrh-01144", + "atom_sequences": "Be Be Cl Cl Cl Cl", + "atom_sequences_plusplus": "Be Be Cl Cl Cl Cl 5.25 5.74 6.59 115 113 90", + "crystal_text_llm": "5.2 5.7 6.6\n115 113 90\nBe\n0.25 0.00 0.00\nBe\n0.75 0.00 0.00\nCl\n0.60 0.91 0.21\nCl\n0.40 0.09 0.79\nCl\n0.10 0.30 0.21\nCl\n0.90 0.70 0.79", + "slices": "Be Be Cl Cl Cl Cl 0 5 - - - 0 4 o o o 0 2 o - o 0 3 o o - 1 2 o - o 1 3 o o - 1 5 o - - 1 4 + o o " + }, + { + "local_env": "P2_1/c\nAl (4e) Br[Al](Br)(Br)Br\nBr (4e) [Al]Br\nBr (4e) [Al]Br\nBr (4e) [Al]Br.[Al]", + "composition": "Al4Br12", + "cif_symmetrized": "data_AlBr3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.91\n_cell_length_b 7.58\n_cell_length_c 11.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 98.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural AlBr3\n_chemical_formula_sum 'Al4 Br12'\n_cell_volume 668.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.19 0.09 0.55 1.0\n Br Br1 4 0.08 0.56 0.86 1.0\n Br Br2 4 0.25 0.13 0.01 1.0\n Br Br3 4 0.39 0.58 0.16 1.0\n", + "cif_p1": "data_AlBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.91\n_cell_length_c 11.26\n_cell_angle_alpha 98.06\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBr3\n_chemical_formula_sum 'Al4 Br12'\n_cell_volume 668.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.09 0.81 0.45 1.0\n Al Al1 1 0.59 0.19 0.05 1.0\n Al Al2 1 0.91 0.19 0.55 1.0\n Al Al3 1 0.41 0.81 0.95 1.0\n Br Br4 1 0.92 0.61 0.34 1.0\n Br Br5 1 0.42 0.39 0.16 1.0\n Br Br6 1 0.08 0.39 0.66 1.0\n Br Br7 1 0.58 0.61 0.84 1.0\n Br Br8 1 0.37 0.75 0.49 1.0\n Br Br9 1 0.87 0.25 0.01 1.0\n Br Br10 1 0.63 0.25 0.51 1.0\n Br Br11 1 0.13 0.75 0.99 1.0\n Br Br12 1 0.06 0.08 0.36 1.0\n Br Br13 1 0.56 0.92 0.14 1.0\n Br Br14 1 0.94 0.92 0.64 1.0\n Br Br15 1 0.44 0.08 0.86 1.0\n", + "zmatrix": "Al\nAl 1 7.2\nAl 2 6.1 1 74\nAl 1 6.1 3 59 2 -180\nBr 3 4.3 2 53 1 -66\nBr 2 2.3 5 65 1 4\nBr 1 4.3 4 53 6 66\nBr 4 2.3 7 65 3 -4\nBr 1 2.3 7 74 6 -61\nBr 2 2.3 6 120 5 -26\nBr 3 2.3 5 74 8 61\nBr 4 2.3 8 120 7 26\nBr 7 3.9 6 46 11 -99\nBr 6 4.4 5 61 9 74\nBr 5 3.9 8 46 9 99\nBr 8 4.4 7 61 11 -74", + "mbid": "mb-log-kvrh-01150", + "atom_sequences": "Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br 7.58 7.91 11.26 98 90 90", + "crystal_text_llm": "7.6 7.9 11.3\n98 90 90\nAl\n0.09 0.81 0.45\nAl\n0.59 0.19 0.05\nAl\n0.91 0.19 0.55\nAl\n0.41 0.81 0.95\nBr\n0.92 0.61 0.34\nBr\n0.42 0.39 0.16\nBr\n0.08 0.39 0.66\nBr\n0.58 0.61 0.84\nBr\n0.37 0.75 0.49\nBr\n0.87 0.25 0.01\nBr\n0.63 0.25 0.51\nBr\n0.13 0.75 0.99\nBr\n0.06 0.08 0.36\nBr\n0.56 0.92 0.14\nBr\n0.94 0.92 0.64\nBr\n0.44 0.08 0.86", + "slices": "Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br 0 4 - o o 0 12 o + o 0 14 - o o 0 8 o o o 1 15 o o - 1 13 o - o 1 5 o o o 1 9 o o o 2 10 o o o 2 12 + o o 2 14 o - o 2 6 + o o 3 11 o o o 3 7 o o o 3 15 o + o 3 13 o o + " + }, + { + "local_env": "Pbam\nTi (2a) [Rh]12[Rh@]34[Rh@@]56[Rh@@]72[Ti]2845[Rh@@]41[Rh@@]32[Rh]6[Rh@@]784\nRh (2c) [Rh@@]123[Rh@]45[Ti]6783[Ti]39%104[Ti]4%115[Rh@]51[Ti]1%12%132[Ti]2%1445[Rh@]41[Ti]7%13([Rh]63%11%122)[Rh@]89[Rh@@]%10%144\nRh (4g) [Ti]1234[Rh]5678[Rh@@]92[Ti]2%10%114[Rh@@]41[Rh]135[Ti]35%127[Rh@]76[Ti]69%11[Rh]9823[Rh]2%104[Rh@]15[Ti]%127692\nRh (4h) [Rh]12345[Ti]6789[Ti]%10%11%124[Ti]4%13%141[Ti]156([Rh@]7%104)[Rh@]48[Ti]563[Rh@]9%11[Rh@@]35[Ti]52([Rh@]%131[Rh@@]465)[Rh@]%12%143\nTi (4h) [Rh]12[Rh]3[Rh]456[Rh]782[Ti]29%104[Rh]4%111[Rh]132[Rh]24[Rh]79%11[Rh]58[Rh]6%1012", + "composition": "Rh10Ti6", + "cif_symmetrized": "data_Ti3Rh5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.42\n_cell_length_b 10.53\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Ti3Rh5\n_chemical_formula_sum 'Ti6 Rh10'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.16 0.64 0.5 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Rh Rh2 4 0.1 0.24 0.0 1.0\n Rh Rh3 4 0.19 0.89 0.5 1.0\n Rh Rh4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ti3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 5.42\n_cell_length_c 10.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Rh5\n_chemical_formula_sum 'Ti6 Rh10'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.34 0.14 1.0\n Ti Ti3 1 0.5 0.66 0.86 1.0\n Ti Ti4 1 0.5 0.84 0.36 1.0\n Ti Ti5 1 0.5 0.16 0.64 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.0 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.1 0.24 1.0\n Rh Rh9 1 0.0 0.9 0.76 1.0\n Rh Rh10 1 0.0 0.6 0.26 1.0\n Rh Rh11 1 0.0 0.4 0.74 1.0\n Rh Rh12 1 0.5 0.31 0.39 1.0\n Rh Rh13 1 0.5 0.69 0.61 1.0\n Rh Rh14 1 0.5 0.81 0.11 1.0\n Rh Rh15 1 0.5 0.19 0.89 1.0\n", + "zmatrix": "Ti\nTi 1 5.9\nTi 1 3.2 2 46\nTi 2 4.4 3 124 1 152\nTi 2 3.2 3 53 4 58\nTi 2 3.2 4 53 5 101\nRh 6 2.7 2 54 3 -76\nRh 3 2.7 1 54 5 -52\nRh 1 2.5 3 53 7 12\nRh 4 2.6 2 54 6 -166\nRh 2 2.5 5 53 9 -39\nRh 2 2.5 6 53 10 -39\nRh 2 2.6 3 33 6 11\nRh 2 2.6 4 33 5 11\nRh 3 2.6 5 48 11 92\nRh 4 2.6 6 48 12 92", + "mbid": "mb-log-kvrh-01152", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 4.13 5.42 10.53 90 90 90", + "crystal_text_llm": "4.1 5.4 10.5\n90 90 90\nTi\n0.00 0.00 0.00\nTi\n0.00 0.50 0.50\nTi\n0.50 0.34 0.14\nTi\n0.50 0.66 0.86\nTi\n0.50 0.84 0.36\nTi\n0.50 0.16 0.64\nRh\n0.00 0.00 0.50\nRh\n0.00 0.50 0.00\nRh\n0.00 0.10 0.24\nRh\n0.00 0.90 0.76\nRh\n0.00 0.60 0.26\nRh\n0.00 0.40 0.74\nRh\n0.50 0.31 0.39\nRh\n0.50 0.69 0.61\nRh\n0.50 0.81 0.11\nRh\n0.50 0.19 0.89", + "slices": "Ti Ti Ti Ti Ti Ti Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 14 - - o 0 14 o - o 0 15 - o - 0 15 o o - 0 9 o - - 0 7 o - o 0 7 o o o 0 8 o o o 0 2 o o o 0 2 - o o 0 3 o - - 0 3 - - - 1 12 - o o 1 12 o o o 1 13 - o o 1 13 o o o 1 11 o o o 1 6 o o o 1 6 o + o 1 10 o o o 1 4 o o o 1 4 - o o 1 5 o o o 1 5 - o o 2 8 o o o 2 8 + o o 2 7 o o o 2 7 + o o 2 10 o o o 2 10 + o o 2 15 o o - 2 14 o - o 2 14 o o o 2 12 o o o 3 11 o o o 3 11 + o o 3 7 o o + 3 7 + o + 3 9 o o o 3 9 + o o 3 15 o o o 3 15 o + o 3 13 o o o 3 14 o o + 4 10 o o o 4 10 + o o 4 8 o + o 4 8 + + o 4 6 o + o 4 6 + + o 4 14 o o o 4 13 o o o 4 12 o o o 4 12 o + o 5 6 o o o 5 6 + o o 5 9 o - o 5 9 + - o 5 11 o o o 5 11 + o o 5 13 o - o 5 13 o o o 5 12 o o o 5 15 o o o 6 13 - - o 6 13 o - o 6 12 - o o 6 12 o o o 6 9 o - o 6 8 o o o 7 15 - o - 7 15 o o - 7 14 - o o 7 14 o o o 7 11 o o - 7 10 o o o 8 14 - - o 8 14 o - o 8 12 - o o 8 12 o o o 8 10 o - o 8 10 o o o 9 13 - o o 9 13 o o o 9 15 - + o 9 15 o + o 9 11 o o o 9 11 o + o 10 12 - o o 10 12 o o o 10 14 - o o 10 14 o o o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o o o 12 13 o o o 14 15 o + - " + }, + { + "local_env": "Pbam\nAu (2a) [O][Au][O]\nRb (2c) [O][Rb].[O].[Au].[Au].[Au].[Au]\nRb (4g) [O][Rb].[O][Au].[Au].[Au].[Au].[Au]\nO (4g) [Rb][Au]O[Rb]\nAu (4h) [Rb][Au]([Rb])([Rb])([Rb])([Rb])[Rb].[Rb][Rb].[Rb].[Rb]\nRb (4h) [Rb][Au]O[Rb].[O][Au].[Au].[Au].[Au].[Au]", + "composition": "Au6O4Rb10", + "cif_symmetrized": "data_Rb5Au3O2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 7.53\n_cell_length_b 14.58\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Rb5Au3O2\n_chemical_formula_sum 'Rb10 Au6 O4'\n_cell_volume 636.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.11 0.24 0.0 1.0\n Rb Rb1 4 0.17 0.9 0.5 1.0\n Rb Rb2 2 0.0 0.5 0.0 1.0\n Au Au3 4 0.15 0.64 0.5 1.0\n Au Au4 2 0.0 0.0 0.0 1.0\n O O5 4 0.17 0.89 0.0 1.0\n", + "cif_p1": "data_Rb5Au3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8\n_cell_length_b 7.53\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5Au3O2\n_chemical_formula_sum 'Rb10 Au6 O4'\n_cell_volume 636.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.5 0.17 0.9 1.0\n Rb Rb5 1 0.5 0.83 0.1 1.0\n Rb Rb6 1 0.0 0.0 0.5 1.0\n Rb Rb7 1 0.0 0.5 0.0 1.0\n Rb Rb8 1 0.0 0.11 0.24 1.0\n Rb Rb9 1 0.0 0.89 0.76 1.0\n Rb Rb10 1 0.0 0.61 0.26 1.0\n Rb Rb11 1 0.0 0.39 0.74 1.0\n Rb Rb12 1 0.5 0.33 0.4 1.0\n Rb Rb13 1 0.5 0.67 0.6 1.0\n Au Au14 1 0.5 0.15 0.64 1.0\n Au Au15 1 0.5 0.85 0.36 1.0\n Au Au16 1 0.5 0.65 0.86 1.0\n Au Au17 1 0.5 0.35 0.14 1.0\n Au Au18 1 0.0 0.5 0.5 1.0\n Au Au19 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.17 0.89 1.0\n O O1 1 0.0 0.83 0.11 1.0\n O O2 1 0.0 0.67 0.61 1.0\n O O3 1 0.0 0.33 0.39 1.0\n", + "zmatrix": "Rb\nRb 1 12.6\nRb 1 6.6 2 43\nRb 2 4.1 3 66 1 -174\nRb 3 4.0 4 15 2 -135\nRb 1 6.4 3 73 5 65\nRb 5 3.8 4 56 2 45\nRb 6 3.8 1 37 3 22\nRb 5 4.1 7 63 3 -53\nRb 9 4.0 6 23 8 -118\nAu 8 3.7 1 57 3 -32\nAu 7 3.7 2 57 10 13\nAu 1 3.6 6 29 10 72\nAu 2 3.6 5 29 9 72\nAu 10 3.5 9 56 8 -45\nAu 5 3.5 4 54 14 -100\nO 8 2.8 1 45 11 132\nO 7 2.8 2 45 4 -57\nO 15 2.0 6 2 8 180\nO 15 2.0 5 2 7 -180", + "mbid": "mb-log-kvrh-01156", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au Au O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au Au O O O O 5.8 7.53 14.58 90 90 90", + "crystal_text_llm": "5.8 7.5 14.6\n90 90 90\nRb\n0.50 0.17 0.90\nRb\n0.50 0.83 0.10\nRb\n0.00 0.00 0.50\nRb\n0.00 0.50 0.00\nRb\n0.00 0.11 0.24\nRb\n0.00 0.89 0.76\nRb\n0.00 0.61 0.26\nRb\n0.00 0.39 0.74\nRb\n0.50 0.33 0.40\nRb\n0.50 0.67 0.60\nAu\n0.50 0.15 0.64\nAu\n0.50 0.85 0.36\nAu\n0.50 0.65 0.86\nAu\n0.50 0.35 0.14\nAu\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.00 0.17 0.89\nO\n0.00 0.83 0.11\nO\n0.00 0.67 0.61\nO\n0.00 0.33 0.39", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au Au O O O O 0 15 o o + 0 15 + o + 0 16 o o o 0 16 + o o 0 10 o o o 0 12 o o o 0 12 o - o 0 13 o o + 1 17 o o o 1 17 + o o 1 15 o + o 1 15 + + o 1 13 o o o 1 13 o + o 1 11 o o o 1 12 o o - 2 11 - - o 2 11 o - o 2 10 - o o 2 10 o o o 2 18 o - o 2 14 o - o 2 14 o o o 2 19 o o o 3 13 - o o 3 13 o o o 3 12 - o - 3 12 o o - 3 16 o o - 3 15 o o o 3 15 o + o 3 17 o o o 4 17 o - o 4 19 o o o 4 11 o - o 4 11 - - o 4 13 o o o 4 13 - o o 5 18 o o o 5 16 o + o 5 10 o + o 5 10 - + o 5 12 o o o 5 12 - o o 6 19 o o o 6 17 o o o 6 11 o o o 6 11 - o o 6 13 o o o 6 13 - o o 7 16 o o o 7 18 o o o 7 10 o o o 7 10 - o o 7 12 o o o 7 12 - o o 8 19 o o o 8 19 + o o 8 14 o o o 8 14 + o o 8 11 o - o 8 11 o o o 8 13 o o o 8 10 o o o 9 14 o o o 9 14 + o o 9 18 o o o 9 18 + o o 9 12 o o o 9 10 o + o 9 10 o o o 9 11 o o o 10 14 o o o 10 14 + o o 11 14 o o o 11 14 + o o 12 15 o + + 12 15 + + + 13 15 o o o 13 15 + o o 14 19 o o o 14 18 o o o 15 17 o - o 15 16 o o - " + }, + { + "local_env": "I4/mmm\nGe (2c) [Ge]1[U@]23[Ge][U@@]41[Ge@@]13[U@@]32[Ge][U@@]41[Ge]3\nU (2e) [Ge][U]([Te])([Te])([Ge])([Ge])[Ge].[Te].[Te].[Te]\nTe (2e) [Te]1[U]2[U]3[Te][U@]41[Te][U@]13[U@]2([Te]4)[Te]1", + "composition": "Ge2Te2U2", + "cif_symmetrized": "data_UGeTe\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 17.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural UGeTe\n_chemical_formula_sum 'U4 Ge4 Te4'\n_cell_volume 296.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.0 0.12 1.0\n Ge Ge1 4 0.0 0.5 0.0 1.0\n Te Te2 4 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_UGeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.23\n_cell_angle_alpha 102.87\n_cell_angle_beta 102.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UGeTe\n_chemical_formula_sum 'U2 Ge2 Te2'\n_cell_volume 148.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.88 0.88 0.75 1.0\n U U5 1 0.12 0.12 0.25 1.0\n Ge Ge0 1 0.0 0.5 0.0 1.0\n Ge Ge1 1 0.5 0.0 0.0 1.0\n Te Te2 1 0.32 0.32 0.63 1.0\n Te Te3 1 0.68 0.68 0.37 1.0\n", + "zmatrix": "U\nU 1 5.3\nGe 2 3.0 1 110\nGe 3 2.9 2 61 1 102\nTe 1 3.1 2 36 3 149\nTe 2 3.1 1 36 5 -180", + "mbid": "mb-log-kvrh-01166", + "atom_sequences": "U U Ge Ge Te Te", + "atom_sequences_plusplus": "U U Ge Ge Te Te 4.11 4.11 9.23 102 102 90", + "crystal_text_llm": "4.1 4.1 9.2\n102 102 90\nU\n0.88 0.88 0.75\nU\n0.12 0.12 0.25\nGe\n0.00 0.50 0.00\nGe\n0.50 0.00 0.00\nTe\n0.32 0.32 0.63\nTe\n0.68 0.68 0.37", + "slices": "U U Ge Ge Te Te 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o + + 0 3 + + + 0 2 + o + 0 2 + + + 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 o o - 2 4 - o - 2 5 o o o 2 5 - o o 3 4 o o - 3 4 o - - 3 5 o o o 3 5 o - o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P6/mmm\nNa (1a) [Na][Pt]12[Pt]3[Pt]4[Pt]5[Pt]6[Pt]1[Pt]1[Pt]2[Pt]3[Pt]4[Pt]5[Pt]61.[Na][Na]\nNa (1b) [Na][Pt]12[Pt]3[Pt]4[Pt]5[Pt]6[Pt]1[Pt]1[Pt]2[Pt]3[Pt]4[Pt]5[Pt]61.[Na][Na]\nB (2d) [Pt]12[Pt]3[Pt@@]45[Pt@@]62[Pt@@]21[Pt@@]34[B@]562\nPt (6i) [Pt][Pt]123([Pt]4B1[Pt]4)[Pt]1[Pt]2B31", + "composition": "B2Na2Pt6", + "cif_symmetrized": "data_NaBPt3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NaBPt3\n_chemical_formula_sum 'Na2 B2 Pt6'\n_cell_volume 152.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n B B2 2 0.33 0.67 0.5 1.0\n Pt Pt3 6 0.0 0.5 0.24 1.0\n", + "cif_p1": "data_NaBPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBPt3\n_chemical_formula_sum 'Na2 B2 Pt6'\n_cell_volume 152.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n Pt Pt4 1 0.5 0.5 0.76 1.0\n Pt Pt5 1 0.0 0.5 0.76 1.0\n Pt Pt6 1 0.5 0.0 0.76 1.0\n Pt Pt7 1 0.0 0.5 0.24 1.0\n Pt Pt8 1 0.5 0.5 0.24 1.0\n Pt Pt9 1 0.5 0.0 0.24 1.0\n", + "zmatrix": "Na\nNa 1 2.8\nB 1 3.2 2 90\nB 1 3.2 3 60 2 -90\nPt 3 2.2 4 41 1 -90\nPt 4 2.2 5 81 1 70\nPt 3 2.2 5 81 1 -70\nPt 4 2.2 6 83 2 42\nPt 3 2.2 4 41 8 44\nPt 3 2.2 9 81 7 70", + "mbid": "mb-log-kvrh-01167", + "atom_sequences": "Na Na B B Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Na Na B B Pt Pt Pt Pt Pt Pt 5.61 5.61 5.57 90 90 120", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 119\nNa\n0.00 0.00 0.50\nNa\n0.00 0.00 0.00\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50\nPt\n0.50 0.50 0.76\nPt\n0.00 0.50 0.76\nPt\n0.50 0.00 0.76\nPt\n0.00 0.50 0.24\nPt\n0.50 0.50 0.24\nPt\n0.50 0.00 0.24", + "slices": "Na Na B B Pt Pt Pt Pt Pt Pt 0 8 - - o 0 8 o o o 0 4 - - o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 7 o o o 0 7 o - o 0 9 - o o 0 9 o o o 0 5 o o o 0 5 o - o 0 6 - o o 0 6 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 4 - - - 1 4 o o - 1 8 - - o 1 8 o o o 1 5 o o - 1 5 o - - 1 6 - o - 1 6 o o - 1 7 o o o 1 7 o - o 1 9 - o o 1 9 o o o 2 8 o o o 2 4 o o o 2 9 o o o 2 6 o o o 2 7 + o o 2 5 + o o 3 7 o o o 3 5 o o o 3 8 o o o 3 4 o o o 3 9 o + o 3 6 o + o " + }, + { + "local_env": "P2/c\nEr (2e) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nTa (2f) [O][Ta]([O])([O])([O])([O])[O]\nO (4g) [Er]O[Ta].[Er]\nO (4g) [Er]O[Ta]12O[Er]O[Ta](O1)O2", + "composition": "Er2O8Ta2", + "cif_symmetrized": "data_ErTaO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.12\n_cell_length_b 5.49\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural ErTaO4\n_chemical_formula_sum 'Er2 Ta2 O8'\n_cell_volume 148.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.23 0.75 1.0\n Ta Ta1 2 0.5 0.31 0.25 1.0\n O O2 4 0.25 0.08 0.1 1.0\n O O3 4 0.27 0.43 0.5 1.0\n", + "cif_p1": "data_ErTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.31\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErTaO4\n_chemical_formula_sum 'Er2 Ta2 O8'\n_cell_volume 148.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er8 1 0.0 0.75 0.77 1.0\n Er Er9 1 0.0 0.25 0.23 1.0\n Ta Ta10 1 0.5 0.25 0.69 1.0\n Ta Ta11 1 0.5 0.75 0.31 1.0\n O O0 1 0.73 0.0 0.57 1.0\n O O1 1 0.27 0.5 0.57 1.0\n O O2 1 0.27 1.0 0.43 1.0\n O O3 1 0.73 0.5 0.43 1.0\n O O4 1 0.25 0.6 0.08 1.0\n O O5 1 0.75 0.9 0.08 1.0\n O O6 1 0.75 0.4 0.92 1.0\n O O7 1 0.25 0.1 0.92 1.0\n", + "zmatrix": "Er\nEr 1 4.0\nTa 2 3.6 1 62\nTa 3 3.4 2 60 1 -67\nO 3 2.0 4 110 2 94\nO 3 2.0 4 38 1 24\nO 4 2.0 1 43 6 173\nO 4 2.0 3 38 6 -180\nO 4 1.9 2 36 6 -163\nO 4 1.9 8 95 9 -103\nO 3 1.9 8 82 5 96\nO 3 1.9 6 95 11 103", + "mbid": "mb-log-kvrh-01184", + "atom_sequences": "Er Er Ta Ta O O O O O O O O", + "atom_sequences_plusplus": "Er Er Ta Ta O O O O O O O O 5.12 5.31 5.49 90 90 96", + "crystal_text_llm": "5.1 5.3 5.5\n90 90 96\nEr\n0.00 0.75 0.77\nEr\n0.00 0.25 0.23\nTa\n0.50 0.25 0.69\nTa\n0.50 0.75 0.31\nO\n0.73 0.00 0.57\nO\n0.27 0.50 0.57\nO\n0.27 1.00 0.43\nO\n0.73 0.50 0.43\nO\n0.25 0.60 0.08\nO\n0.75 0.90 0.08\nO\n0.75 0.40 0.92\nO\n0.25 0.10 0.92", + "slices": "Er Er Ta Ta O O O O O O O O 0 7 - o o 0 10 - o o 0 4 - + o 0 9 - o + 0 5 o o o 0 8 o o + 0 6 o o o 0 11 o + o 1 9 - - o 1 4 - o o 1 10 - o - 1 7 - o o 1 11 o o - 1 6 o - o 1 8 o o o 1 5 o o o 2 6 o - o 2 11 o o o 2 5 o o o 2 4 o o o 2 7 o o o 2 10 o o o 3 8 o o o 3 5 o o o 3 6 o o o 3 7 o o o 3 9 o o o 3 4 o + o 4 6 o - o 5 7 o o o " + }, + { + "local_env": "C2/c\nP (2e) [Be][P]([P])([P])[Be]\nP (2e) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nBe (4f) [P][Be][P].[P].[P]\nBe (4f) [P][Be][P].[P].[P]", + "composition": "Be8P16", + "cif_symmetrized": "data_BeP2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.06\n_cell_length_b 10.06\n_cell_length_c 7.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural BeP2\n_chemical_formula_sum 'Be16 P32'\n_cell_volume 761.65\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 8 0.08 0.31 0.08 1.0\n Be Be1 8 0.17 0.06 0.43 1.0\n P P2 8 0.08 0.19 0.58 1.0\n P P3 8 0.17 0.44 0.92 1.0\n P P4 8 0.25 0.19 0.25 1.0\n P P5 4 0.0 0.06 0.75 1.0\n P P6 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_BeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.94\n_cell_angle_alpha 102.91\n_cell_angle_beta 102.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeP2\n_chemical_formula_sum 'Be8 P16'\n_cell_volume 380.83\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.29 0.05 0.18 1.0\n Be Be1 1 0.29 0.54 0.17 1.0\n Be Be2 1 0.83 0.33 0.33 1.0\n Be Be3 1 0.83 0.83 0.32 1.0\n Be Be4 1 0.67 0.17 0.67 1.0\n Be Be5 1 0.17 0.17 0.68 1.0\n Be Be6 1 0.46 0.71 0.83 1.0\n Be Be7 1 0.95 0.71 0.82 1.0\n P P8 1 0.12 0.88 0.5 1.0\n P P9 1 0.63 0.88 0.5 1.0\n P P10 1 0.12 0.37 0.5 1.0\n P P11 1 0.63 0.37 0.5 1.0\n P P12 1 0.33 0.83 0.33 1.0\n P P13 1 0.33 0.34 0.33 1.0\n P P14 1 0.79 0.54 0.17 1.0\n P P15 1 0.79 0.04 0.17 1.0\n P P16 1 0.66 0.67 0.67 1.0\n P P17 1 0.17 0.67 0.67 1.0\n P P18 1 0.46 0.21 0.83 1.0\n P P19 1 0.49 0.51 0.0 1.0\n P P20 1 0.0 0.5 1.0 1.0\n P P21 1 0.5 1.0 0.0 1.0\n P P22 1 0.96 0.21 0.83 1.0\n P P23 1 0.01 0.99 0.0 1.0\n", + "zmatrix": "Be\nBe 1 3.5\nBe 2 4.1 1 65\nBe 3 3.5 2 65 1 -180\nBe 3 3.7 1 64 2 112\nBe 5 3.5 1 65 2 90\nBe 5 4.1 6 65 2 65\nBe 7 3.5 3 49 5 97\nP 2 3.6 7 46 4 -109\nP 4 2.2 8 58 2 50\nP 6 2.2 1 58 7 50\nP 5 2.2 3 33 8 70\nP 2 2.1 10 36 9 35\nP 2 2.1 1 34 12 -37\nP 3 2.1 4 34 12 127\nP 3 2.1 12 108 15 -123\nP 7 2.1 8 34 12 -37\nP 7 2.1 11 36 9 35\nP 5 2.1 6 34 12 127\nP 2 2.2 15 36 13 121\nP 18 3.5 6 59 11 142\nP 20 3.5 13 60 4 -70\nP 5 2.1 12 108 19 -123\nP 22 3.5 13 60 9 -37", + "mbid": "mb-log-kvrh-01199", + "atom_sequences": "Be Be Be Be Be Be Be Be P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be P P P P P P P P P P P P P P P P 7.11 7.11 7.94 102 102 90", + "crystal_text_llm": "7.1 7.1 7.9\n102 102 89\nBe\n0.29 0.05 0.18\nBe\n0.29 0.54 0.17\nBe\n0.83 0.33 0.33\nBe\n0.83 0.83 0.32\nBe\n0.67 0.17 0.67\nBe\n0.17 0.17 0.68\nBe\n0.46 0.71 0.83\nBe\n0.95 0.71 0.82\nP\n0.12 0.88 0.50\nP\n0.63 0.88 0.50\nP\n0.12 0.37 0.50\nP\n0.63 0.37 0.50\nP\n0.33 0.83 0.33\nP\n0.33 0.34 0.33\nP\n0.79 0.54 0.17\nP\n0.79 0.04 0.17\nP\n0.66 0.67 0.67\nP\n0.17 0.67 0.67\nP\n0.46 0.21 0.83\nP\n0.49 0.51 0.00\nP\n0.00 0.50 1.00\nP\n0.50 1.00 0.00\nP\n0.96 0.21 0.83\nP\n0.01 0.99 0.00", + "slices": "Be Be Be Be Be Be Be Be P P P P P P P P P P P P P P P P 0 23 o - o 0 21 o - o 0 12 o - o 0 13 o o o 1 20 o o - 1 19 o o o 1 13 o o o 1 12 o o o 2 15 o o o 2 14 o o o 2 11 o o o 2 10 + o o 3 14 o o o 3 15 o + o 3 9 o o o 3 8 + o o 4 9 o - o 4 11 o o o 4 18 o o o 4 22 o o o 5 8 o - o 5 10 o o o 5 22 - o o 5 18 o o o 6 17 o o o 6 16 o o o 6 19 o o + 6 21 o o + 7 16 o o o 7 17 + o o 7 20 + o o 7 23 + o + 8 12 o o o 8 17 o o o 9 12 o o o 9 16 o o o 10 13 o o o 10 17 o o o 11 13 o o o 11 16 o o o 14 19 o o o 14 20 + o - 15 21 o - o 15 23 + - o 18 21 o - + 18 19 o o + 20 22 - o o 22 23 + - + " + }, + { + "local_env": "Pbam\nGe (4g) [As][Ge]([As])([As])[As]\nAs (4g) [Ge][As]([As])[As]\nAs (4g) [Ge][As]([Ge])[Ge]\nGe (4h) [As][Ge]([As])([As])[As]\nAs (4h) [Ge][As]([As])[As]\nAs (4h) [Ge][As]([Ge])[Ge]", + "composition": "As16Ge8", + "cif_symmetrized": "data_GeAs2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 10.66\n_cell_length_b 15.53\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural GeAs2\n_chemical_formula_sum 'Ge8 As16'\n_cell_volume 624.73\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.08 0.65 0.0 1.0\n Ge Ge1 4 0.21 0.27 0.5 1.0\n As As2 4 0.06 0.4 0.5 1.0\n As As3 4 0.12 0.12 0.5 1.0\n As As4 4 0.15 0.8 0.0 1.0\n As As5 4 0.24 0.05 0.0 1.0\n", + "cif_p1": "data_GeAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 10.66\n_cell_length_c 15.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAs2\n_chemical_formula_sum 'Ge8 As16'\n_cell_volume 624.73\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.58 0.85 1.0\n Ge Ge1 1 0.0 0.42 0.15 1.0\n Ge Ge2 1 0.0 0.08 0.65 1.0\n Ge Ge3 1 0.0 0.92 0.35 1.0\n Ge Ge4 1 0.5 0.79 0.73 1.0\n Ge Ge5 1 0.5 0.21 0.27 1.0\n Ge Ge6 1 0.5 0.29 0.77 1.0\n Ge Ge7 1 0.5 0.71 0.23 1.0\n As As8 1 0.0 0.65 0.7 1.0\n As As9 1 0.0 0.35 0.3 1.0\n As As10 1 0.0 0.15 0.8 1.0\n As As11 1 0.0 0.85 0.2 1.0\n As As12 1 0.0 0.76 0.95 1.0\n As As13 1 0.0 0.24 0.05 1.0\n As As14 1 0.0 0.26 0.55 1.0\n As As15 1 0.0 0.74 0.45 1.0\n As As16 1 0.5 0.88 0.88 1.0\n As As17 1 0.5 0.12 0.12 1.0\n As As18 1 0.5 0.38 0.62 1.0\n As As19 1 0.5 0.62 0.38 1.0\n As As20 1 0.5 0.94 0.6 1.0\n As As21 1 0.5 0.06 0.4 1.0\n As As22 1 0.5 0.44 0.9 1.0\n As As23 1 0.5 0.56 0.1 1.0\n", + "zmatrix": "Ge\nGe 1 11.0\nGe 1 6.2 2 51\nGe 2 6.2 1 51 3 180\nGe 1 3.5 4 40 3 123\nGe 2 3.5 3 40 4 123\nGe 3 3.5 1 34 5 70\nGe 4 3.5 2 34 6 70\nAs 1 2.5 5 45 7 -79\nAs 2 2.5 6 45 8 -79\nAs 3 2.5 7 45 1 -67\nAs 4 2.5 8 45 2 -67\nAs 1 2.5 5 79 9 -133\nAs 2 2.5 6 79 10 -133\nAs 3 2.5 7 79 10 -13\nAs 4 2.5 8 79 9 -13\nAs 13 2.5 5 40 1 155\nAs 14 2.5 6 40 2 155\nAs 15 2.5 7 40 9 60\nAs 16 2.5 8 40 10 60\nAs 5 2.5 16 51 9 -155\nAs 6 2.5 15 51 10 -155\nAs 1 2.5 7 41 11 109\nAs 2 2.5 8 41 12 109", + "mbid": "mb-log-kvrh-01203", + "atom_sequences": "Ge Ge Ge Ge Ge Ge Ge Ge As As As As As As As As As As As As As As As As", + "atom_sequences_plusplus": "Ge Ge Ge Ge Ge Ge Ge Ge As As As As As As As As As As As As As As As As 3.77 10.66 15.53 90 90 90", + "crystal_text_llm": "3.8 10.7 15.5\n90 90 90\nGe\n0.00 0.58 0.85\nGe\n0.00 0.42 0.15\nGe\n0.00 0.08 0.65\nGe\n0.00 0.92 0.35\nGe\n0.50 0.79 0.73\nGe\n0.50 0.21 0.27\nGe\n0.50 0.29 0.77\nGe\n0.50 0.71 0.23\nAs\n0.00 0.65 0.70\nAs\n0.00 0.35 0.30\nAs\n0.00 0.15 0.80\nAs\n0.00 0.85 0.20\nAs\n0.00 0.76 0.95\nAs\n0.00 0.24 0.05\nAs\n0.00 0.26 0.55\nAs\n0.00 0.74 0.45\nAs\n0.50 0.88 0.88\nAs\n0.50 0.12 0.12\nAs\n0.50 0.38 0.62\nAs\n0.50 0.62 0.38\nAs\n0.50 0.94 0.60\nAs\n0.50 0.06 0.40\nAs\n0.50 0.44 0.90\nAs\n0.50 0.56 0.10", + "slices": "Ge Ge Ge Ge Ge Ge Ge Ge As As As As As As As As As As As As As As As As 0 22 - o o 0 22 o o o 0 8 o o o 0 12 o o o 1 23 - o o 1 23 o o o 1 13 o o o 1 9 o o o 2 20 - - o 2 20 o - o 2 14 o o o 2 10 o o o 3 21 - + o 3 21 o + o 3 11 o o o 3 15 o o o 4 8 o o o 4 8 + o o 4 20 o o o 4 16 o o o 5 9 o o o 5 9 + o o 5 17 o o o 5 21 o o o 6 10 o o o 6 10 + o o 6 18 o o o 6 22 o o o 7 11 o o o 7 11 + o o 7 23 o o o 7 19 o o o 12 16 - o o 12 16 o o o 13 17 - o o 13 17 o o o 14 18 - o o 14 18 o o o 15 19 - o o 15 19 o o o " + }, + { + "local_env": "P6_3/mcm\nTi (4d) [Ti]12345[Ti]6789[Si]%10%113[Ti]3%128[Si]8%132[Ti]2%14%151[Si]1%164[Ti]49([Si]956[Ti]5%151[Si@@]2([Ti]%10%128%14)[Ti@]%1195)[Si@@]73[Ti@]%13%164\nSi (6g) [Si]123[Ti]456[Ti]7892[Ti]2%10%111[Ti]1%1234[Ti]34%135[Ti]5%1467[Ti]678%11[Si]82[Ti]%1013([Si]9%12456)[Ti]%13%1478\nTi (6g) [Si][Ti]1234[Si]5[Ti@]67[Si@@]82[Ti@]29[Si]1[Ti]142[Si@@]23[Ti@]56[Ti@@]12[Ti@]789", + "composition": "Si6Ti10", + "cif_symmetrized": "data_Ti5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Ti5Si3\n_chemical_formula_sum 'Ti10 Si6'\n_cell_volume 247.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.25 0.25 1.0\n Ti Ti1 4 0.33 0.67 0.0 1.0\n Si Si2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Ti5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Si3\n_chemical_formula_sum 'Ti10 Si6'\n_cell_volume 247.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.33 0.67 0.0 1.0\n Ti Ti7 1 0.67 0.33 0.5 1.0\n Ti Ti8 1 0.67 0.33 0.0 1.0\n Ti Ti9 1 0.33 0.67 0.5 1.0\n Ti Ti10 1 0.25 0.0 0.25 1.0\n Ti Ti11 1 0.25 0.25 0.75 1.0\n Ti Ti12 1 0.0 0.75 0.75 1.0\n Ti Ti13 1 0.0 0.25 0.25 1.0\n Ti Ti14 1 0.75 0.75 0.25 1.0\n Ti Ti15 1 0.75 0.0 0.75 1.0\n Si Si0 1 0.61 0.0 0.25 1.0\n Si Si1 1 0.61 0.61 0.75 1.0\n Si Si2 1 0.0 0.39 0.75 1.0\n Si Si3 1 0.0 0.61 0.25 1.0\n Si Si4 1 0.39 0.39 0.25 1.0\n Si Si5 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 5.0\nTi 2 2.6 1 59\nTi 1 2.6 2 59 3 180\nTi 2 3.1 3 66 1 79\nTi 2 3.1 4 46 5 -59\nTi 4 3.1 1 114 6 -120\nTi 1 3.1 4 66 6 38\nTi 1 3.1 4 66 2 -41\nTi 2 3.1 5 93 3 -115\nSi 3 2.6 2 61 5 -61\nSi 4 2.6 2 35 6 88\nSi 6 2.6 4 54 7 16\nSi 1 2.6 4 61 8 61\nSi 8 2.6 5 51 2 25\nSi 6 2.6 2 54 10 -16", + "mbid": "mb-log-kvrh-01205", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Si Si Si Si Si Si 7.47 7.47 5.13 90 90 120", + "crystal_text_llm": "7.5 7.5 5.1\n90 90 120\nTi\n0.33 0.67 0.00\nTi\n0.67 0.33 0.50\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.50\nTi\n0.25 0.00 0.25\nTi\n0.25 0.25 0.75\nTi\n0.00 0.75 0.75\nTi\n0.00 0.25 0.25\nTi\n0.75 0.75 0.25\nTi\n0.75 0.00 0.75\nSi\n0.61 0.00 0.25\nSi\n0.61 0.61 0.75\nSi\n0.00 0.39 0.75\nSi\n0.00 0.61 0.25\nSi\n0.39 0.39 0.25\nSi\n0.39 0.00 0.75", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Si Si Si Si Si Si 0 12 o o - 0 7 o o o 0 13 o o o 0 15 o + - 0 6 o o - 0 4 o + o 0 11 o o - 0 5 o o - 0 14 o o o 0 9 o + - 0 3 o o - 0 3 o o o 0 10 o + o 0 8 o o o 1 4 o o o 1 15 o o o 1 5 o o o 1 14 o o o 1 8 o o o 1 11 o o o 1 7 + o o 1 10 o o o 1 9 o o o 1 13 + o o 1 2 o o o 1 2 o o + 1 12 + o o 1 6 + o o 2 15 o o - 2 5 o o - 2 4 o o o 2 11 o o - 2 14 o o o 2 8 o o o 2 9 o o - 2 7 + o o 2 10 o o o 2 12 + o - 2 6 + o - 2 13 + o o 3 7 o o o 3 13 o o o 3 12 o o o 3 4 o + o 3 15 o + o 3 6 o o o 3 14 o o o 3 11 o o o 3 5 o o o 3 10 o + o 3 8 o o o 3 9 o + o 4 6 o - - 4 6 o - o 4 13 o - o 4 8 - - o 4 5 o o - 4 5 o o o 4 14 o o o 4 7 o o o 4 15 o o - 4 15 o o o 4 10 o o o 5 9 - o o 5 7 o o o 5 7 o o + 5 12 o o o 5 15 o o o 5 6 o - o 5 14 o o o 5 14 o o + 5 11 o o o 6 11 - o o 6 8 - o o 6 8 - o + 6 9 - + o 6 13 o o o 6 13 o o + 6 12 o o o 6 15 o + o 7 9 - o - 7 9 - o o 7 10 - o o 7 12 o o - 7 12 o o o 7 13 o o o 7 8 - - o 7 14 o o o 8 11 o o - 8 11 o o o 8 14 o o o 8 9 o + - 8 9 o + o 8 10 o + o 8 13 + o o 9 10 o o o 9 10 o o + 9 15 o o o 9 11 o - o 9 12 + o o 10 15 o o - 10 15 o o o 11 14 o o o 11 14 o o + 12 13 o o o 12 13 o o + " + }, + { + "local_env": "I4/mcm\nRu (2a) [Sn][Sn]1[Mg][Ru]231([Sn][Sn]2)[Mg][Sn]3[Sn].[Sn][Sn]\nMg (2c) [Sn]1=[Sn][Ru]234[Mg][Ru]1([Sn]=[Sn]4)([Sn]=[Sn]3)[Sn]=[Sn]2\nSn (8l) [Sn][Mg][Ru@]12[Sn][Sn][Ru@]3([Sn]1)[Sn@]2([Sn])[Mg]3", + "composition": "Mg2Ru2Sn8", + "cif_symmetrized": "data_MgSn4Ru\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 11.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural MgSn4Ru\n_chemical_formula_sum 'Mg4 Sn16 Ru4'\n_cell_volume 533.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Sn Sn1 16 0.16 0.34 0.36 1.0\n Ru Ru2 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_MgSn4Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 7.47\n_cell_angle_alpha 117.25\n_cell_angle_beta 117.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSn4Ru\n_chemical_formula_sum 'Mg2 Sn8 Ru2'\n_cell_volume 266.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Sn Sn4 1 0.52 0.71 0.72 1.0\n Sn Sn5 1 0.02 0.52 0.72 1.0\n Sn Sn6 1 0.71 0.21 0.72 1.0\n Sn Sn7 1 0.29 0.79 0.28 1.0\n Sn Sn8 1 0.98 0.48 0.28 1.0\n Sn Sn9 1 0.48 0.29 0.28 1.0\n Sn Sn10 1 0.79 0.98 0.28 1.0\n Sn Sn11 1 0.21 0.02 0.72 1.0\n Ru Ru2 1 0.75 0.75 0.5 1.0\n Ru Ru3 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 4.8\nSn 1 4.8 2 60\nSn 3 3.7 2 68 1 154\nSn 3 3.7 2 68 4 100\nSn 1 3.0 3 42 2 97\nSn 1 3.0 6 117 3 -37\nSn 2 3.0 1 37 3 -43\nSn 1 3.0 6 74 7 -62\nSn 5 3.7 4 45 2 -90\nRu 1 2.8 9 58 3 -21\nRu 2 2.8 10 32 8 -35", + "mbid": "mb-log-kvrh-01224", + "atom_sequences": "Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru", + "atom_sequences_plusplus": "Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru 6.84 6.84 7.47 117 117 90", + "crystal_text_llm": "6.8 6.8 7.5\n117 117 90\nMg\n0.50 0.50 0.00\nMg\n0.00 0.00 0.00\nSn\n0.52 0.71 0.72\nSn\n0.02 0.52 0.72\nSn\n0.71 0.21 0.72\nSn\n0.29 0.79 0.28\nSn\n0.98 0.48 0.28\nSn\n0.48 0.29 0.28\nSn\n0.79 0.98 0.28\nSn\n0.21 0.02 0.72\nRu\n0.75 0.75 0.50\nRu\n0.25 0.25 0.50", + "slices": "Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Ru Ru 0 11 o o - 0 9 o o - 0 3 o o - 0 2 o o - 0 5 o o o 0 4 o o - 0 7 o o o 0 6 o o o 0 8 o o o 0 10 o o o 1 10 - - - 1 8 - - o 1 2 - - - 1 4 - o - 1 6 - o o 1 3 o - - 1 5 o - o 1 7 o o o 1 9 o o - 1 11 o o o 2 6 - o o 2 11 o o o 2 5 o o o 2 9 o + o 2 7 o o o 2 10 o o o 2 8 o o + 3 7 - o o 3 6 - o o 3 8 - - o 3 4 - o o 3 10 - o o 3 11 o o o 3 5 o o + 4 5 o - o 4 11 o o o 4 7 o o o 4 10 o - o 4 8 o - o 4 6 o o + 5 6 - o o 5 11 o + o 5 9 o + o 5 10 o o o 6 10 o o o 6 11 + o o 6 9 + + o 7 9 o o - 7 11 o o o 7 8 o - o 7 10 o o o 8 10 o o o 8 11 + + o 8 9 + + o 9 10 - - o 9 11 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Hf]1234[Hf]567[Hf]81[Mn]193[Hf]3%10%114[Mn]425[Hf]2573[Mn]368[Si]1%1042[Mn]9%1153\nHf (4c) [Mn]12[Si@]34[Mn]5[Mn@]63[Si@@]37[Hf]89%104[Si]4%112[Hf]2%121[Mn@]1([Si@@]582)[Hf]4%12([Mn]3%11)[Si@@]%101[Mn@@]679\nMn (4c) [Si]1234[Hf]567[Hf]891[Hf]1%102[Mn]2%114[Mn]4%12%13%14%153[Si]3%166[Hf]658[Si]91%12[Mn]1%10%13[Hf]5%14%166[Hf]7243[Si]%11%1515", + "composition": "Hf4Mn4Si4", + "cif_symmetrized": "data_HfMnSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.5\n_cell_length_b 3.68\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfMnSi\n_chemical_formula_sum 'Hf4 Mn4 Si4'\n_cell_volume 180.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.03 0.75 0.68 1.0\n Mn Mn1 4 0.14 0.75 0.06 1.0\n Si Si2 4 0.23 0.25 0.88 1.0\n", + "cif_p1": "data_HfMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 6.5\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnSi\n_chemical_formula_sum 'Hf4 Mn4 Si4'\n_cell_volume 180.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.53 0.18 1.0\n Hf Hf1 1 0.75 0.03 0.32 1.0\n Hf Hf2 1 0.25 0.47 0.82 1.0\n Hf Hf3 1 0.25 0.97 0.68 1.0\n Mn Mn4 1 0.75 0.14 0.94 1.0\n Mn Mn5 1 0.75 0.64 0.56 1.0\n Mn Mn6 1 0.25 0.86 0.06 1.0\n Mn Mn7 1 0.25 0.36 0.44 1.0\n Si Si8 1 0.75 0.77 0.88 1.0\n Si Si9 1 0.75 0.27 0.62 1.0\n Si Si10 1 0.25 0.23 0.12 1.0\n Si Si11 1 0.25 0.73 0.38 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 2 5.1 1 72\nHf 3 3.4 1 69 2 -180\nMn 3 3.0 2 65 4 -139\nMn 3 2.9 4 55 1 29\nMn 1 3.0 6 96 4 6\nMn 6 2.8 1 60 2 -50\nSi 6 2.5 4 58 3 -65\nSi 8 2.4 6 56 5 -25\nSi 8 2.5 2 58 1 65\nSi 6 2.4 8 56 7 25", + "mbid": "mb-log-kvrh-01226", + "atom_sequences": "Hf Hf Hf Hf Mn Mn Mn Mn Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Hf Hf Mn Mn Mn Mn Si Si Si Si 3.68 6.5 7.58 90 90 90", + "crystal_text_llm": "3.7 6.5 7.6\n90 90 90\nHf\n0.75 0.53 0.18\nHf\n0.75 0.03 0.32\nHf\n0.25 0.47 0.82\nHf\n0.25 0.97 0.68\nMn\n0.75 0.14 0.94\nMn\n0.75 0.64 0.56\nMn\n0.25 0.86 0.06\nMn\n0.25 0.36 0.44\nSi\n0.75 0.77 0.88\nSi\n0.75 0.27 0.62\nSi\n0.25 0.23 0.12\nSi\n0.25 0.73 0.38", + "slices": "Hf Hf Hf Hf Mn Mn Mn Mn Si Si Si Si 0 10 o o o 0 10 + o o 0 2 o o - 0 2 + o - 0 7 o o o 0 7 + o o 0 6 o o o 0 6 + o o 0 11 o o o 0 11 + o o 0 4 o o - 0 8 o o - 0 5 o o o 1 6 o - o 1 6 + - o 1 11 o - o 1 11 + - o 1 3 o - o 1 3 + - o 1 10 o o o 1 10 + o o 1 7 o o o 1 7 + o o 1 5 o - o 1 4 o o - 1 9 o o o 2 9 - o o 2 9 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 7 o o o 2 10 o o + 2 6 o o + 3 5 - o o 3 5 o o o 3 8 - o o 3 8 o o o 3 9 - + o 3 9 o + o 3 4 - + o 3 4 o + o 3 11 o o o 3 6 o o + 3 7 o + o 4 6 o - + 4 6 + - + 4 10 o o + 4 10 + o + 4 8 o - o 4 9 o o o 5 7 o o o 5 7 + o o 5 11 o o o 5 11 + o o 5 9 o o o 5 8 o o o 6 8 - o - 6 8 o o - 6 11 o o o 6 10 o + o 7 9 - o o 7 9 o o o 7 10 o o o 7 11 o o o " + }, + { + "local_env": "I-4\nZn (1a) [Se][Zn]([Se])([Se])[Se]\nAl (1b) [Se][Al]([Se])([Se])[Se]\nAl (1d) [Se][Al]([Se])([Se])[Se]\nSe (4g) [Al][Se][Al].[Zn]", + "composition": "Al2Se4Zn", + "cif_symmetrized": "data_Al2ZnSe4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 10.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Al2ZnSe4\n_chemical_formula_sum 'Al4 Zn2 Se8'\n_cell_volume 348.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Al Al1 2 0.0 0.5 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n Se Se3 8 0.24 0.25 0.37 1.0\n", + "cif_p1": "data_Al2ZnSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 6.79\n_cell_angle_alpha 114.51\n_cell_angle_beta 114.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2ZnSe4\n_chemical_formula_sum 'Al2 Zn1 Se4'\n_cell_volume 174.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.75 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.39 0.38 0.26 1.0\n Se Se4 1 0.12 0.61 0.74 1.0\n Se Se5 1 0.62 0.13 0.74 1.0\n Se Se6 1 0.87 0.88 0.26 1.0\n", + "zmatrix": "Al\nAl 1 3.9\nZn 1 3.9 2 61\nSe 1 2.4 2 36 3 39\nSe 1 2.4 4 107 3 60\nSe 4 3.8 5 61 3 -91\nSe 2 2.4 4 107 1 63", + "mbid": "mb-log-kvrh-01228", + "atom_sequences": "Al Al Zn Se Se Se Se", + "atom_sequences_plusplus": "Al Al Zn Se Se Se Se 5.63 5.63 6.79 114 114 90", + "crystal_text_llm": "5.6 5.6 6.8\n114 114 89\nAl\n0.25 0.75 0.50\nAl\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nSe\n0.39 0.38 0.26\nSe\n0.12 0.61 0.74\nSe\n0.62 0.13 0.74\nSe\n0.87 0.88 0.26", + "slices": "Al Al Zn Se Se Se Se 0 4 o o o 0 6 - o o 0 3 o o o 0 5 o + o 1 3 o o o 1 4 o o - 1 5 o o - 1 6 o o o 2 6 - - o 2 5 - o - 2 4 o - - 2 3 o o o " + }, + { + "local_env": "P4_2/nmc\nMo (2a) [N][Mo]([N])([N])[N]\nLi (4d) [Li][N]([Li])([Li])[Li].[Li][N][Li].[Li][N].[N]\nLi (8f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nN (8g) [Li][Mo][N]([Li])([Li])[Li].[Li][Li]", + "composition": "Li12Mo2N8", + "cif_symmetrized": "data_Li6MoN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.7\n_cell_length_b 6.7\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6MoN4\n_chemical_formula_sum 'Li12 Mo2 N8'\n_cell_volume 221.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.21 0.21 0.5 1.0\n Li Li1 4 0.0 0.5 0.42 1.0\n Mo Mo2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.24 0.2 1.0\n", + "cif_p1": "data_Li6MoN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 6.7\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MoN4\n_chemical_formula_sum 'Li12 Mo2 N8'\n_cell_volume 221.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.04 0.54 1.0\n Li Li1 1 0.75 0.96 0.04 1.0\n Li Li2 1 0.75 0.54 0.46 1.0\n Li Li3 1 0.25 0.46 0.96 1.0\n Li Li4 1 0.75 0.96 0.46 1.0\n Li Li5 1 0.25 0.04 0.96 1.0\n Li Li6 1 0.25 0.46 0.54 1.0\n Li Li7 1 0.75 0.54 0.04 1.0\n Li Li8 1 0.67 0.75 0.75 1.0\n Li Li9 1 0.17 0.75 0.75 1.0\n Li Li10 1 0.83 0.25 0.25 1.0\n Li Li11 1 0.33 0.25 0.25 1.0\n Mo Mo20 1 0.25 0.75 0.25 1.0\n Mo Mo21 1 0.75 0.25 0.75 1.0\n N N12 1 0.95 0.01 0.75 1.0\n N N13 1 0.95 0.49 0.75 1.0\n N N14 1 0.45 0.75 0.49 1.0\n N N15 1 0.45 0.75 0.01 1.0\n N N16 1 0.55 0.25 0.51 1.0\n N N17 1 0.05 0.99 0.25 1.0\n N N18 1 0.05 0.51 0.25 1.0\n N N19 1 0.55 0.25 0.99 1.0\n", + "zmatrix": "Li\nLi 1 7.5\nLi 2 4.0 1 25\nLi 1 4.0 3 61 2 -118\nLi 3 2.9 2 45 4 -51\nLi 1 2.9 4 45 3 138\nLi 3 2.6 1 42 4 -52\nLi 2 2.9 3 45 5 -180\nLi 3 2.4 5 54 4 -25\nLi 4 2.4 7 54 9 59\nLi 3 2.4 8 54 1 48\nLi 1 2.4 7 54 11 -44\nMo 7 2.7 3 74 8 -46\nMo 3 2.7 4 50 6 -33\nN 14 1.9 6 91 1 -90\nN 14 1.9 3 53 9 -50\nN 13 1.9 9 1 3 133\nN 13 1.9 2 38 8 -51\nN 14 1.9 12 1 7 -133\nN 13 1.9 17 106 18 -117\nN 13 1.9 7 53 12 50\nN 14 1.9 4 38 6 -51", + "mbid": "mb-log-kvrh-01232", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Mo Mo N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Mo Mo N N N N N N N N 4.94 6.7 6.7 90 90 90", + "crystal_text_llm": "4.9 6.7 6.7\n90 90 90\nLi\n0.25 0.04 0.54\nLi\n0.75 0.96 0.04\nLi\n0.75 0.54 0.46\nLi\n0.25 0.46 0.96\nLi\n0.75 0.96 0.46\nLi\n0.25 0.04 0.96\nLi\n0.25 0.46 0.54\nLi\n0.75 0.54 0.04\nLi\n0.67 0.75 0.75\nLi\n0.17 0.75 0.75\nLi\n0.83 0.25 0.25\nLi\n0.33 0.25 0.25\nMo\n0.25 0.75 0.25\nMo\n0.75 0.25 0.75\nN\n0.95 0.01 0.75\nN\n0.95 0.49 0.75\nN\n0.45 0.75 0.49\nN\n0.45 0.75 0.01\nN\n0.55 0.25 0.51\nN\n0.05 0.99 0.25\nN\n0.05 0.51 0.25\nN\n0.55 0.25 0.99", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Mo Mo N N N N N N N N 0 19 o - o 0 4 - - o 0 4 o - o 0 9 o - o 0 14 - o o 0 16 o - o 0 18 o o o 0 11 o o o 1 17 o o o 1 8 o o - 1 21 o + - 1 5 o + - 1 5 + + - 1 14 o + - 1 19 + o o 1 10 o + o 2 18 o o o 2 6 o o o 2 6 + o o 2 16 o o o 2 8 o o o 2 20 + o o 2 10 o o o 2 15 o o o 3 9 o o o 3 15 - o o 3 20 o o + 3 7 - o + 3 7 o o + 3 11 o o + 3 21 o o o 3 17 o o + 4 16 o o o 4 8 o o o 4 18 o + o 4 19 + o o 4 10 o + o 4 14 o + o 5 9 o - o 5 14 - o o 5 19 o - + 5 17 o - + 5 11 o o + 5 21 o o o 6 20 o o o 6 9 o o o 6 15 - o o 6 18 o o o 6 11 o o o 6 16 o o o 7 21 o o - 7 17 o o o 7 8 o o - 7 15 o o - 7 20 + o o 7 10 o o o 8 16 o o o 8 17 o o + 8 9 o o o 8 9 + o o 8 15 o o o 8 14 o + o 9 15 - o o 9 14 - + o 9 16 o o o 9 17 o o + 10 21 o o - 10 18 o o o 10 11 o o o 10 11 + o o 10 19 + - o 10 20 + o o 11 19 o - o 11 20 o o o 11 21 o o - 11 18 o o o 12 20 o o o 12 19 o o o 12 17 o o o 12 16 o o o 13 18 o o o 13 21 o o o 13 14 o o o 13 15 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) Cl[Ni](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Ni].[Ni]", + "composition": "Cl6Ni2Rb2", + "cif_symmetrized": "data_RbNiCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RbNiCl3\n_chemical_formula_sum 'Rb2 Ni2 Cl6'\n_cell_volume 256.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.16 0.31 0.25 1.0\n", + "cif_p1": "data_RbNiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNiCl3\n_chemical_formula_sum 'Rb2 Ni2 Cl6'\n_cell_volume 256.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.67 0.33 0.25 1.0\n Rb Rb9 1 0.33 0.67 0.75 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n Ni Ni7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.84 0.69 0.75 1.0\n Cl Cl1 1 0.16 0.84 0.25 1.0\n Cl Cl2 1 0.69 0.84 0.25 1.0\n Cl Cl3 1 0.31 0.16 0.75 1.0\n Cl Cl4 1 0.16 0.31 0.25 1.0\n Cl Cl5 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 5.0\nNi 1 4.3 2 54\nNi 3 3.0 1 70 2 121\nCl 2 3.5 1 47 3 137\nCl 2 3.7 3 90 4 31\nCl 5 3.5 1 59 2 -59\nCl 3 2.4 2 54 1 64\nCl 3 2.4 4 52 8 60\nCl 1 3.7 5 62 8 -71", + "mbid": "mb-log-kvrh-01239", + "atom_sequences": "Rb Rb Ni Ni Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Ni Ni Cl Cl Cl Cl Cl Cl 7.06 7.06 5.94 90 90 120", + "crystal_text_llm": "7.1 7.1 5.9\n90 90 119\nRb\n0.67 0.33 0.25\nRb\n0.33 0.67 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nCl\n0.84 0.69 0.75\nCl\n0.16 0.84 0.25\nCl\n0.69 0.84 0.25\nCl\n0.31 0.16 0.75\nCl\n0.16 0.31 0.25\nCl\n0.84 0.16 0.75", + "slices": "Rb Rb Ni Ni Cl Cl Cl Cl Cl Cl 0 7 o o - 0 7 o o o 0 8 o o o 0 8 + o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 9 o o - 0 9 o o o 0 4 o o - 0 4 o o o 1 8 o o o 1 8 o o + 1 9 - o o 1 9 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 4 - o o 1 4 o o o 1 6 o o o 1 6 o o + 2 6 - - o 2 8 o o o 2 9 - o o 2 5 o - o 2 4 - - o 2 7 o o o 3 6 - - o 3 9 - o - 3 8 o o o 3 4 - - - 3 5 o - o 3 7 o o - " + }, + { + "local_env": "P4/nmm\nCa (2b) [Ca]1[Bi][Ca][Bi]2[Ca][Bi]([Ca][Bi]1)[Ca]2.[K].[K].[K].[K]\nBi (2c) [Ca][Ca][Bi]1[Ca][Ca]1.[K].[K].[K].[K].[K]\nK (2c) [K][Bi]1[Ca][Bi]([K])[Ca][Bi]([Ca][Bi]([Ca]1)[K])[K].[K][Bi]", + "composition": "Bi2Ca2K2", + "cif_symmetrized": "data_KCaBi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KCaBi\n_chemical_formula_sum 'K2 Ca2 Bi2'\n_cell_volume 251.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.14 1.0\n Ca Ca1 2 0.0 0.0 0.5 1.0\n Bi Bi2 2 0.0 0.5 0.71 1.0\n", + "cif_p1": "data_KCaBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCaBi\n_chemical_formula_sum 'K2 Ca2 Bi2'\n_cell_volume 251.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.86 1.0\n K K1 1 0.75 0.75 0.14 1.0\n Ca Ca2 1 0.25 0.75 0.5 1.0\n Ca Ca3 1 0.75 0.25 0.5 1.0\n Bi Bi4 1 0.25 0.25 0.29 1.0\n Bi Bi5 1 0.75 0.75 0.71 1.0\n", + "zmatrix": "K\nK 1 7.3\nCa 2 4.1 1 28\nCa 3 3.8 2 62 1 0\nBi 3 3.2 4 54 2 79\nBi 3 3.2 4 54 1 79", + "mbid": "mb-log-kvrh-01240", + "atom_sequences": "K K Ca Ca Bi Bi", + "atom_sequences_plusplus": "K K Ca Ca Bi Bi 5.43 5.43 8.52 90 90 90", + "crystal_text_llm": "5.4 5.4 8.5\n90 90 90\nK\n0.25 0.25 0.86\nK\n0.75 0.75 0.14\nCa\n0.25 0.75 0.50\nCa\n0.75 0.25 0.50\nBi\n0.25 0.25 0.29\nBi\n0.75 0.75 0.71", + "slices": "K K Ca Ca Bi Bi 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 1 - - + 0 1 - o + 0 1 o - + 0 1 o o + 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 5 o o - 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o o o " + }, + { + "local_env": "C2/m\nRu (1b) [Pr][Ru]([Pr])([Pr])([Pr])([Pr])[Pr]\nI (1d) I[Pr]([Pr](I)(I)I)(I)I.I[Pr]([Pr](I)(I)I)I\nI (2i) I[Pr]1(I)[Pr]([Pr]1(I)I)(I)(I)I.[I].[I]\nI (2i) I[Pr]1[Pr]([Pr]1(I)I)(I)I.I[Pr]I.[I]\nPr (2i) [Ru][Pr](I)(I)(I)(I)I\nPr (2i) [Ru][Pr](I)(I)(I)(I)[Ru]", + "composition": "I5Pr4Ru", + "cif_symmetrized": "data_Pr4RuI5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 19.81\n_cell_length_b 4.33\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Pr4RuI5\n_chemical_formula_sum 'Pr8 Ru2 I10'\n_cell_volume 781.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.21 1.0\n Pr Pr1 4 0.14 0.5 0.07 1.0\n Ru Ru2 2 0.0 0.5 0.0 1.0\n I I3 4 0.17 0.0 0.34 1.0\n I I4 4 0.17 0.0 0.83 1.0\n I I5 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Pr4RuI5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 9.4\n_cell_length_c 10.14\n_cell_angle_alpha 103.5\n_cell_angle_beta 102.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr4RuI5\n_chemical_formula_sum 'Pr4 Ru1 I5'\n_cell_volume 390.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.36 0.93 0.72 1.0\n Pr Pr7 1 0.64 0.07 0.28 1.0\n Pr Pr8 1 0.0 0.21 0.0 1.0\n Pr Pr9 1 1.0 0.79 1.0 1.0\n Ru Ru0 1 0.5 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.0 1.0\n I I2 1 0.17 0.83 0.34 1.0\n I I3 1 0.83 0.17 0.66 1.0\n I I4 1 0.83 0.66 0.66 1.0\n I I5 1 0.17 0.34 0.34 1.0\n", + "zmatrix": "Pr\nPr 1 8.4\nPr 2 4.0 1 78\nPr 1 4.0 2 78 3 180\nRu 2 2.7 3 48 1 -154\nI 3 3.5 5 94 2 90\nI 1 3.6 6 25 3 -98\nI 2 3.6 4 36 5 180\nI 1 3.3 4 53 7 7\nI 2 3.3 3 53 9 29", + "mbid": "mb-log-kvrh-01247", + "atom_sequences": "Pr Pr Pr Pr Ru I I I I I", + "atom_sequences_plusplus": "Pr Pr Pr Pr Ru I I I I I 4.33 9.4 10.14 103 102 90", + "crystal_text_llm": "4.3 9.4 10.1\n103 102 90\nPr\n0.36 0.93 0.72\nPr\n0.64 0.07 0.28\nPr\n0.00 0.21 0.00\nPr\n1.00 0.79 1.00\nRu\n0.50 0.00 0.00\nI\n0.50 0.50 0.00\nI\n0.17 0.83 0.34\nI\n0.83 0.17 0.66\nI\n0.83 0.66 0.66\nI\n0.17 0.34 0.34", + "slices": "Pr Pr Pr Pr Ru I I I I I 0 6 o o o 0 8 - o o 0 8 o o o 0 7 - + o 0 7 o + o 0 4 o + + 1 4 o o o 1 6 o - o 1 6 + - o 1 9 o o o 1 9 + o o 1 7 o o o 2 7 - o - 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 2 9 o o o 3 8 o o o 3 5 o o + 3 5 + o + 3 4 o + + 3 4 + + + 3 6 + o + " + }, + { + "local_env": "Ibam\nLi (2b) [Li][O].[O].[O].[O]\nAg (2c) [O][Ag]([Ag])([Ag])[O]\nAg (4e) [Ag][Ag]12([Ag])([Ag]O2)[Ag]O1\nO (4j) [Ag]1[Ag][Ag]1.[Li]O[Li]", + "composition": "Ag6Li2O4", + "cif_symmetrized": "data_LiAg3O2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.07\n_cell_length_b 10.08\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural LiAg3O2\n_chemical_formula_sum 'Li4 Ag12 O8'\n_cell_volume 353.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Ag Ag1 8 0.25 0.25 0.25 1.0\n Ag Ag2 4 0.0 0.0 0.0 1.0\n O O3 8 0.18 0.4 0.5 1.0\n", + "cif_p1": "data_LiAg3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 6.07\n_cell_length_c 6.55\n_cell_angle_alpha 117.61\n_cell_angle_beta 116.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAg3O2\n_chemical_formula_sum 'Li2 Ag6 O4'\n_cell_volume 176.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.75 0.5 0.0 1.0\n Ag Ag6 1 0.0 0.5 0.5 1.0\n Ag Ag7 1 0.5 0.0 0.5 1.0\n Ag Ag8 1 0.5 0.5 0.5 1.0\n Ag Ag9 1 0.5 0.0 0.0 1.0\n Ag Ag10 1 0.0 0.0 0.0 1.0\n Ag Ag11 1 0.0 0.0 0.5 1.0\n O O2 1 0.9 0.59 0.81 1.0\n O O3 1 0.4 0.22 0.81 1.0\n O O4 1 0.1 0.41 0.19 1.0\n O O5 1 0.6 0.78 0.19 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nAg 1 4.1 2 134\nAg 3 4.2 1 78 2 -39\nAg 3 2.9 1 46 4 39\nAg 5 3.3 4 62 1 -30\nAg 6 2.9 3 34 5 -180\nAg 4 2.9 3 46 7 -90\nO 5 2.2 4 79 6 -107\nO 8 2.2 4 48 3 -75\nO 1 2.1 5 47 3 -17\nO 2 2.1 1 46 5 -80", + "mbid": "mb-log-kvrh-01254", + "atom_sequences": "Li Li Ag Ag Ag Ag Ag Ag O O O O", + "atom_sequences_plusplus": "Li Li Ag Ag Ag Ag Ag Ag O O O O 5.77 6.07 6.55 117 116 90", + "crystal_text_llm": "5.8 6.1 6.6\n117 116 89\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nAg\n0.00 0.50 0.50\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.50\nAg\n0.50 0.00 0.00\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nO\n0.90 0.59 0.81\nO\n0.40 0.22 0.81\nO\n0.10 0.41 0.19\nO\n0.60 0.78 0.19", + "slices": "Li Li Ag Ag Ag Ag Ag Ag O O O O 0 10 o o o 0 8 - o - 0 9 o o - 0 11 o o o 1 9 o o - 1 11 o o o 1 10 + o o 1 8 o o - 2 8 - o o 2 10 o o o 3 9 o o o 3 11 o - o 4 10 o o o 4 8 o o o 5 9 o o - 5 11 o - o 6 10 o o o 6 8 - - - 7 11 - - o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Ge]12[Rh@]34[Rh@@]51[Rh@]16[Rh@@]73[Ge@]34[Th]489%10[Ge@]%112[Rh@]2%12[Rh@]%13%11[Ge@@]39[Rh@@]3%13[Rh@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nRh (2d) [Th]1[Rh]2[Ge@@]34[Rh]5678[Rh]9%101[Ge@@]25[Th][Ge@]8([Rh]3)[Rh@@]7([Th]9)[Ge@@]6%10[Th]4\nGe (2e) [Ge]123[Rh]456[Rh]781[Rh]192[Rh]234[Th]345[Th]567[Th]681[Th]923[Ge]456", + "composition": "Ge2Rh2Th", + "cif_symmetrized": "data_Th(GeRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 10.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(GeRh)2\n_chemical_formula_sum 'Th2 Ge4 Rh4'\n_cell_volume 185.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.01\n_cell_angle_alpha 110.49\n_cell_angle_beta 110.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(GeRh)2\n_chemical_formula_sum 'Th1 Ge2 Rh2'\n_cell_volume 92.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.62 0.62 0.24 1.0\n Ge Ge1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.75 0.25 0.5 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nGe 1 3.2\nGe 1 4.0 2 67\nRh 3 2.5 2 37 1 90\nRh 2 2.5 3 37 4 -180", + "mbid": "mb-log-kvrh-01255", + "atom_sequences": "Th Ge Ge Rh Rh", + "atom_sequences_plusplus": "Th Ge Ge Rh Rh 4.21 4.21 6.01 110 110 90", + "crystal_text_llm": "4.2 4.2 6.0\n110 110 90\nTh\n0.00 0.00 0.00\nGe\n0.62 0.62 0.24\nGe\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", + "slices": "Th Ge Ge Rh Rh 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "Pnn2\nBi (2a) [O][Bi]([O])[O].[O].[O].[O]\nBi (2b) [O][Bi]([O])[O].[O].[O].[O]\nO (4c) [Ag]O[Bi]O[Bi].[Ag]\nO (4c) [Ag]O[Bi]O[Bi].[Ag]\nO (4c) [Ag][Ag]O[Bi].[Bi]\nAg (4c) [O][Ag]([O])[O]\nAg (4c) [O][Ag][O].[O]", + "composition": "Ag8Bi4O12", + "cif_symmetrized": "data_Ag2BiO3\n_symmetry_space_group_name_H-M Pnn2\n_cell_length_a 6.16\n_cell_length_b 6.35\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 34\n_chemical_formula_structural Ag2BiO3\n_chemical_formula_sum 'Ag8 Bi4 O12'\n_cell_volume 382.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.03 0.25 0.25 1.0\n Ag Ag1 4 0.25 0.5 1.0 1.0\n Bi Bi2 2 0.0 0.0 0.9 1.0\n Bi Bi3 2 0.0 0.5 0.6 1.0\n O O4 4 0.11 0.78 0.74 1.0\n O O5 4 0.18 0.82 0.06 1.0\n O O6 4 0.19 0.68 0.43 1.0\n", + "cif_p1": "data_Ag2BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.35\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2BiO3\n_chemical_formula_sum 'Ag8 Bi4 O12'\n_cell_volume 382.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag12 1 0.97 0.75 0.25 1.0\n Ag Ag13 1 0.75 0.0 0.5 1.0\n Ag Ag14 1 0.25 0.5 1.0 1.0\n Ag Ag15 1 0.75 0.5 1.0 1.0\n Ag Ag16 1 0.53 0.25 0.75 1.0\n Ag Ag17 1 0.47 0.75 0.75 1.0\n Ag Ag18 1 0.03 0.25 0.25 1.0\n Ag Ag19 1 0.25 1.0 0.5 1.0\n Bi Bi20 1 0.0 0.0 0.9 1.0\n Bi Bi21 1 0.5 0.5 0.4 1.0\n Bi Bi22 1 0.0 0.5 0.6 1.0\n Bi Bi23 1 0.5 0.0 0.1 1.0\n O O0 1 0.89 0.22 0.74 1.0\n O O1 1 0.11 0.78 0.74 1.0\n O O2 1 0.61 0.72 0.24 1.0\n O O3 1 0.39 0.28 0.24 1.0\n O O4 1 0.69 0.82 0.93 1.0\n O O5 1 0.31 0.18 0.93 1.0\n O O6 1 0.81 0.32 0.43 1.0\n O O7 1 0.19 0.68 0.43 1.0\n O O8 1 0.32 0.32 0.56 1.0\n O O9 1 0.82 0.18 0.06 1.0\n O O10 1 0.18 0.82 0.06 1.0\n O O11 1 0.68 0.68 0.56 1.0\n", + "zmatrix": "Ag\nAg 1 5.5\nAg 2 6.6 1 91\nAg 3 3.1 2 62 1 -74\nAg 4 3.2 2 25 3 1\nAg 5 3.2 3 58 4 -77\nAg 2 5.3 5 82 6 -68\nAg 6 3.3 1 64 7 -66\nBi 3 3.6 5 68 4 -141\nBi 1 3.6 7 23 2 -56\nBi 6 3.6 10 60 8 76\nBi 7 3.6 2 51 10 107\nO 5 2.2 2 62 4 -4\nO 6 2.2 11 39 8 75\nO 10 2.2 1 36 8 59\nO 10 2.2 7 36 12 7\nO 4 2.1 6 43 3 -112\nO 3 2.1 9 34 5 -36\nO 2 2.1 10 34 13 -68\nO 8 2.1 10 34 11 -37\nO 10 2.2 5 34 11 -34\nO 12 2.4 16 89 19 -51\nO 15 3.3 20 71 16 87\nO 10 2.2 6 34 19 -52", + "mbid": "mb-log-kvrh-01270", + "atom_sequences": "Ag Ag Ag Ag Ag Ag Ag Ag Bi Bi Bi Bi O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag Ag Ag Ag Ag Bi Bi Bi Bi O O O O O O O O O O O O 6.16 6.35 9.77 90 90 90", + "crystal_text_llm": "6.2 6.3 9.8\n90 90 90\nAg\n0.97 0.75 0.25\nAg\n0.75 0.00 0.50\nAg\n0.25 0.50 1.00\nAg\n0.75 0.50 1.00\nAg\n0.53 0.25 0.75\nAg\n0.47 0.75 0.75\nAg\n0.03 0.25 0.25\nAg\n0.25 1.00 0.50\nBi\n0.00 0.00 0.90\nBi\n0.50 0.50 0.40\nBi\n0.00 0.50 0.60\nBi\n0.50 0.00 0.10\nO\n0.89 0.22 0.74\nO\n0.11 0.78 0.74\nO\n0.61 0.72 0.24\nO\n0.39 0.28 0.24\nO\n0.69 0.82 0.93\nO\n0.31 0.18 0.93\nO\n0.81 0.32 0.43\nO\n0.19 0.68 0.43\nO\n0.32 0.32 0.56\nO\n0.82 0.18 0.06\nO\n0.18 0.82 0.06\nO\n0.68 0.68 0.56", + "slices": "Ag Ag Ag Ag Ag Ag Ag Ag Bi Bi Bi Bi O O O O O O O O O O O O 0 14 o o o 0 19 + o o 0 22 + o o 1 23 o - o 1 18 o o o 2 22 o o + 2 17 o o o 3 16 o o o 3 21 o o + 4 17 o o o 4 20 o o o 4 12 o o o 5 13 o o o 5 23 o o o 5 16 o o o 6 21 - o o 6 18 - o o 6 15 o o o 7 19 o o o 7 20 o + o 8 16 - - o 8 12 - o o 8 21 - o + 8 13 o - o 8 22 o - + 8 17 o o o 9 15 o o o 9 20 o o o 9 19 o o o 9 18 o o o 9 14 o o o 9 23 o o o 10 18 - o o 10 12 - o o 10 23 - o o 10 20 o o o 10 19 o o o 10 13 o o o 11 22 o - o 11 17 o o - 11 15 o o o 11 16 o - - 11 14 o - o 11 21 o o o " + }, + { + "local_env": "Cmc2_1\nAs (2a) [Pb]1[Pd]2[Pd]3[Pb][Pd]1[Pd@@]14[Pd@@]52[Pd@@]31[As]45\nPd (2a) [Pd]1[Pb][Pd]234([Pb]1)[As][Pd]1[Pb]3[Pd]3[As]2[Pd]3[Pb]41\nPb (4b) [Pb][Pd]1[Pd][Pb][Pd@@]23[Pb@]41[Pd]([Pd]24)[As][Pd]3\nPd (4b) [Pd][Pb][Pd]123([Pb])[Pb]4[Pd]([As]1[Pd@@]13[As]2[Pd]41)[Pb]", + "composition": "As2Pb4Pd6", + "cif_symmetrized": "data_AsPd3Pb2\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 12.14\n_cell_length_b 6.95\n_cell_length_c 5.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural AsPd3Pb2\n_chemical_formula_sum 'As4 Pd12 Pb8'\n_cell_volume 497.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.0 0.29 0.7 1.0\n Pd Pd1 8 0.12 0.46 1.0 1.0\n Pd Pd2 4 0.0 0.05 0.02 1.0\n Pb Pb3 8 0.18 0.16 0.31 1.0\n", + "cif_p1": "data_AsPd3Pb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9\n_cell_length_b 6.99\n_cell_length_c 6.99\n_cell_angle_alpha 120.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPd3Pb2\n_chemical_formula_sum 'As2 Pd6 Pb4'\n_cell_volume 248.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.7 0.71 0.71 1.0\n As As1 1 0.2 0.29 0.29 1.0\n Pd Pd2 1 1.0 0.66 0.42 1.0\n Pd Pd3 1 0.5 0.34 0.58 1.0\n Pd Pd4 1 0.02 0.95 0.95 1.0\n Pd Pd5 1 0.52 0.05 0.05 1.0\n Pd Pd6 1 1.0 0.42 0.66 1.0\n Pd Pd7 1 0.5 0.58 0.34 1.0\n Pb Pb8 1 0.31 0.02 0.66 1.0\n Pb Pb9 1 0.81 0.98 0.34 1.0\n Pb Pb10 1 0.81 0.34 0.98 1.0\n Pb Pb11 1 0.31 0.66 0.02 1.0\n", + "zmatrix": "As\nAs 1 4.1\nPd 1 2.5 2 100\nPd 2 2.5 1 37 3 110\nPd 1 4.4 4 80 2 64\nPd 2 2.5 4 78 3 66\nPd 1 2.5 3 70 4 61\nPd 2 2.5 1 37 4 -149\nPb 4 2.8 2 95 6 -97\nPb 3 2.8 8 70 1 -112\nPb 7 2.8 4 70 9 -37\nPb 8 2.8 10 74 2 21", + "mbid": "mb-log-kvrh-01274", + "atom_sequences": "As As Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb", + "atom_sequences_plusplus": "As As Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb 5.9 6.99 6.99 120 90 90", + "crystal_text_llm": "5.9 7.0 7.0\n120 90 90\nAs\n0.70 0.71 0.71\nAs\n0.20 0.29 0.29\nPd\n1.00 0.66 0.42\nPd\n0.50 0.34 0.58\nPd\n0.02 0.95 0.95\nPd\n0.52 0.05 0.05\nPd\n1.00 0.42 0.66\nPd\n0.50 0.58 0.34\nPb\n0.31 0.02 0.66\nPb\n0.81 0.98 0.34\nPb\n0.81 0.34 0.98\nPb\n0.31 0.66 0.02", + "slices": "As As Pd Pd Pd Pd Pd Pd Pb Pb Pb Pb 0 7 o o o 0 3 o o o 0 5 o + + 0 2 o o o 0 6 o o o 0 4 + o o 0 8 o + o 0 11 o o + 1 4 o - - 1 2 - o o 1 6 - o o 1 5 o o o 1 7 o o o 1 3 o o o 1 9 - - o 1 10 - o - 2 7 o o o 2 7 + o o 2 10 o o - 2 9 o o o 2 6 o o o 2 8 + + o 2 4 + o o 2 11 + o o 3 8 o o o 3 11 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 9 o - o 3 7 o o o 3 10 o o o 4 6 - o o 4 10 - + o 4 5 - + + 4 5 o + + 4 9 - o + 4 11 o o + 4 8 o + o 5 8 o o - 5 11 o - o 5 7 o o o 5 9 o - o 5 10 o o - 6 9 o - o 6 10 o o o 6 11 + o + 6 8 + o o 7 11 o o o 7 8 o + o 7 10 o o - 7 9 o o o " + }, + { + "local_env": "I4_1md\nTe (2a) [Ga][Te][Ga]\nS (4b) [Ga][S]([Ga])[Ga]\nGa (4b) [S][Ga]([S])[S].[Te]", + "composition": "Ga4S4Te2", + "cif_symmetrized": "data_Ga2TeS2\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 10.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural Ga2TeS2\n_chemical_formula_sum 'Ga8 Te4 S8'\n_cell_volume 538.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 8 0.0 0.22 0.41 1.0\n Te Te1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.26 0.63 1.0\n", + "cif_p1": "data_Ga2TeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 7.26\n_cell_angle_alpha 119.79\n_cell_angle_beta 119.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2TeS2\n_chemical_formula_sum 'Ga4 Te2 S4'\n_cell_volume 269.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.88 0.16 0.32 1.0\n Ga Ga5 1 0.41 0.19 0.82 1.0\n Ga Ga6 1 0.44 0.16 0.32 1.0\n Ga Ga7 1 0.41 0.63 0.82 1.0\n Te Te8 1 0.25 0.75 0.51 1.0\n Te Te9 1 0.0 0.0 0.01 1.0\n S S0 1 0.63 0.37 0.27 1.0\n S S1 1 0.14 0.38 0.77 1.0\n S S2 1 0.62 0.38 0.77 1.0\n S S3 1 0.63 0.89 0.27 1.0\n", + "zmatrix": "Ga\nGa 1 6.0\nGa 1 3.2 2 30\nGa 2 3.2 3 64 1 109\nTe 4 2.6 3 84 2 -157\nTe 3 2.6 5 77 2 92\nS 1 2.4 3 47 6 81\nS 2 2.4 4 47 5 -81\nS 3 2.3 4 40 2 -54\nS 7 3.8 5 64 1 -140", + "mbid": "mb-log-kvrh-01296", + "atom_sequences": "Ga Ga Ga Ga Te Te S S S S", + "atom_sequences_plusplus": "Ga Ga Ga Ga Te Te S S S S 7.22 7.22 7.26 119 119 90", + "crystal_text_llm": "7.2 7.2 7.3\n119 119 89\nGa\n0.88 0.16 0.32\nGa\n0.41 0.19 0.82\nGa\n0.44 0.16 0.32\nGa\n0.41 0.63 0.82\nTe\n0.25 0.75 0.51\nTe\n0.00 0.00 0.01\nS\n0.63 0.37 0.27\nS\n0.14 0.38 0.77\nS\n0.62 0.38 0.77\nS\n0.63 0.89 0.27", + "slices": "Ga Ga Ga Ga Te Te S S S S 0 9 o - o 0 6 o o o 0 5 + o o 0 7 + o o 1 4 o - o 1 7 o o o 1 8 o o o 1 6 o o + 2 5 o o o 2 9 o - o 2 6 o o o 2 8 o o o 3 7 o o o 3 4 o o o 3 8 o o o 3 9 o o + " + }, + { + "local_env": "I4_1md\nTa (2a) [As][Ta]([As])([As])([As])([As])[As]\nAs (2a) [Ta]12[Ta]3[Ta@@]45[Ta]1[Ta@@]12[Ta@@]34[As]51", + "composition": "As2Ta2", + "cif_symmetrized": "data_TaAs\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 11.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural TaAs\n_chemical_formula_sum 'Ta4 As4'\n_cell_volume 141.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.0 0.0 0.75 1.0\n As As1 4 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_TaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 6.36\n_cell_angle_alpha 105.83\n_cell_angle_beta 105.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAs\n_chemical_formula_sum 'Ta2 As2'\n_cell_volume 70.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 1.0 1.0 1.0 1.0\n Ta Ta3 1 0.75 0.25 0.5 1.0\n As As0 1 0.42 0.42 0.84 1.0\n As As1 1 0.17 0.67 0.34 1.0\n", + "zmatrix": "Ta\nTa 1 3.4\nAs 2 2.6 1 50\nAs 2 2.6 3 81 1 -96", + "mbid": "mb-log-kvrh-01305", + "atom_sequences": "Ta Ta As As", + "atom_sequences_plusplus": "Ta Ta As As 3.47 3.47 6.36 105 105 90", + "crystal_text_llm": "3.5 3.5 6.4\n105 105 90\nTa\n1.00 1.00 1.00\nTa\n0.75 0.25 0.50\nAs\n0.42 0.42 0.84\nAs\n0.17 0.67 0.34", + "slices": "Ta Ta As As 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 + o + 0 3 + + + 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 2 o o o 1 2 + o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O]\nO (3c) [Nb]O[Nb]", + "composition": "BaNbO3", + "cif_symmetrized": "data_BaNbO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaNbO3\n_chemical_formula_sum 'Ba1 Nb1 O3'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbO3\n_chemical_formula_sum 'Ba1 Nb1 O3'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Nb Nb3 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 3 -120", + "mbid": "mb-log-kvrh-01307", + "atom_sequences": "Ba Nb O O O", + "atom_sequences_plusplus": "Ba Nb O O O 4.15 4.15 4.15 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Ba Nb O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pnma\nMn (4c) P1234[Nb]567[Nb]891[Nb]1%102[Mn]2%114[Mn]4%12%13%14%153P3%166[Nb]658P91%12[Mn]1%10%13[Nb]5%14%166[Nb]7243P%11%1515\nP (4c) [Mn@]123[Mn@]45[Nb]6783[Nb]39%102[Mn@]21[Nb@]14[Nb]4%1156[Nb]5321P794[Mn]8%10%115\nNb (4c) [Mn]12[P@@]34[Mn]5[Mn@]63[P@]37[Nb]89%104P4%112[Nb]2%121[Mn@@]1([P@]582)[Nb]4%12([Mn]3%11)[P@]%101[Mn@]679", + "composition": "Mn4Nb4P4", + "cif_symmetrized": "data_MnNbP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.19\n_cell_length_b 3.59\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MnNbP\n_chemical_formula_sum 'Mn4 Nb4 P4'\n_cell_volume 159.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.14 0.25 0.44 1.0\n Nb Nb1 4 0.03 0.25 0.83 1.0\n P P2 4 0.23 0.75 0.63 1.0\n", + "cif_p1": "data_MnNbP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 6.19\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbP\n_chemical_formula_sum 'Mn4 Nb4 P4'\n_cell_volume 159.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.75 0.86 0.44 1.0\n Mn Mn5 1 0.25 0.14 0.56 1.0\n Mn Mn6 1 0.75 0.36 0.06 1.0\n Mn Mn7 1 0.25 0.64 0.94 1.0\n Nb Nb8 1 0.25 0.53 0.33 1.0\n Nb Nb9 1 0.75 0.47 0.67 1.0\n Nb Nb10 1 0.25 0.03 0.17 1.0\n Nb Nb11 1 0.75 0.97 0.83 1.0\n P P0 1 0.25 0.27 0.87 1.0\n P P1 1 0.75 0.73 0.13 1.0\n P P2 1 0.25 0.77 0.63 1.0\n P P3 1 0.75 0.23 0.37 1.0\n", + "zmatrix": "Mn\nMn 1 4.9\nMn 1 4.1 2 55\nMn 2 4.1 1 55 3 180\nNb 3 2.8 1 43 2 41\nNb 4 2.8 2 43 1 -41\nNb 2 2.8 3 42 5 117\nNb 1 2.8 4 42 6 -117\nP 4 2.3 2 29 6 -112\nP 3 2.3 1 29 5 112\nP 1 2.3 4 26 8 -123\nP 2 2.3 3 26 7 123", + "mbid": "mb-log-kvrh-01308", + "atom_sequences": "Mn Mn Mn Mn Nb Nb Nb Nb P P P P", + "atom_sequences_plusplus": "Mn Mn Mn Mn Nb Nb Nb Nb P P P P 3.59 6.19 7.17 90 90 90", + "crystal_text_llm": "3.6 6.2 7.2\n90 90 90\nMn\n0.75 0.86 0.44\nMn\n0.25 0.14 0.56\nMn\n0.75 0.36 0.06\nMn\n0.25 0.64 0.94\nNb\n0.25 0.53 0.33\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nP\n0.25 0.27 0.87\nP\n0.75 0.73 0.13\nP\n0.25 0.77 0.63\nP\n0.75 0.23 0.37", + "slices": "Mn Mn Mn Mn Nb Nb Nb Nb P P P P 0 4 o o o 0 4 + o o 0 10 o o o 0 10 + o o 0 6 o + o 0 6 + + o 0 1 o + o 0 1 + + o 0 9 o o o 0 11 o + o 0 7 o o o 0 5 o o o 1 7 - - o 1 7 o - o 1 11 - o o 1 11 o o o 1 5 - o o 1 5 o o o 1 6 o o o 1 10 o - o 1 8 o o o 1 4 o o o 2 8 o o - 2 8 + o - 2 6 o o o 2 6 + o o 2 3 o o - 2 3 + o - 2 4 o o o 2 4 + o o 2 11 o o o 2 5 o o - 2 9 o o o 2 7 o - - 3 5 - o o 3 5 o o o 3 7 - o o 3 7 o o o 3 9 - o + 3 9 o o + 3 8 o o o 3 4 o o + 3 10 o o o 3 6 o + + 4 11 - o o 4 11 o o o 4 5 - o o 4 5 o o o 4 9 - o o 4 9 o o o 4 10 o o o 5 8 o o o 5 8 + o o 5 10 o o o 5 10 + o o 5 11 o o o 6 9 - - o 6 9 o - o 6 7 - - - 6 7 o - - 6 11 - o o 6 11 o o o 6 8 o o - 7 10 o o o 7 10 + o o 7 8 o + o 7 8 + + o 7 9 o o + " + }, + { + "local_env": "Pnma\nO (4c) [O]Cl\nO (4c) [O]Cl\nCl (4c) [O]Cl.[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [O]Cl", + "composition": "Cl4Cs4O16", + "cif_symmetrized": "data_CsClO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.05\n_cell_length_b 6.15\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CsClO4\n_chemical_formula_sum 'Cs4 Cl4 O16'\n_cell_volume 495.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.19 0.25 0.16 1.0\n Cl Cl1 4 0.06 0.25 0.7 1.0\n O O2 8 0.07 0.06 0.8 1.0\n O O3 4 0.08 0.75 0.37 1.0\n O O4 4 0.16 0.25 0.57 1.0\n", + "cif_p1": "data_CsClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 8.02\n_cell_length_c 10.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsClO4\n_chemical_formula_sum 'Cs4 Cl4 O16'\n_cell_volume 495.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.25 0.34 0.69 1.0\n Cs Cs1 1 0.75 0.66 0.31 1.0\n Cs Cs2 1 0.75 0.84 0.81 1.0\n Cs Cs3 1 0.25 0.16 0.19 1.0\n Cl Cl4 1 0.25 0.7 0.06 1.0\n Cl Cl5 1 0.75 0.3 0.94 1.0\n Cl Cl6 1 0.75 0.2 0.44 1.0\n Cl Cl7 1 0.25 0.8 0.56 1.0\n O O8 1 0.75 0.13 0.58 1.0\n O O9 1 0.56 0.3 0.43 1.0\n O O10 1 0.06 0.8 0.07 1.0\n O O11 1 0.25 0.93 0.66 1.0\n O O12 1 0.25 0.57 0.16 1.0\n O O13 1 0.75 0.37 0.08 1.0\n O O14 1 0.44 0.8 0.07 1.0\n O O15 1 0.56 0.2 0.93 1.0\n O O16 1 0.25 0.63 0.92 1.0\n O O17 1 0.44 0.7 0.57 1.0\n O O18 1 0.94 0.2 0.93 1.0\n O O19 1 0.06 0.7 0.57 1.0\n O O20 1 0.75 0.07 0.34 1.0\n O O21 1 0.75 0.43 0.84 1.0\n O O22 1 0.25 0.87 0.42 1.0\n O O23 1 0.94 0.3 0.43 1.0\n", + "zmatrix": "Cs\nCs 1 5.5\nCs 1 5.2 2 58\nCs 2 5.2 1 58 3 -180\nCl 2 4.0 4 57 1 -118\nCl 1 4.0 3 57 2 118\nCl 2 4.0 4 50 1 59\nCl 1 4.0 3 50 2 -59\nO 7 1.5 1 64 6 36\nO 7 1.5 9 110 4 53\nO 5 1.5 8 78 2 -159\nO 8 1.5 3 61 1 127\nO 5 1.5 11 109 4 -27\nO 2 3.3 13 62 4 51\nO 5 1.5 11 109 13 -119\nO 6 1.5 1 49 9 -96\nO 1 3.3 12 49 3 64\nO 8 1.5 12 109 3 2\nO 6 1.5 16 109 9 -62\nO 8 1.5 18 109 12 -119\nO 7 1.5 10 109 9 121\nO 6 1.5 16 109 19 119\nO 8 1.5 20 110 18 120\nO 7 1.5 10 109 9 -120", + "mbid": "mb-log-kvrh-01312", + "atom_sequences": "Cs Cs Cs Cs Cl Cl Cl Cl O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cl Cl Cl Cl O O O O O O O O O O O O O O O O 6.15 8.02 10.05 90 90 90", + "crystal_text_llm": "6.1 8.0 10.0\n90 90 90\nCs\n0.25 0.34 0.69\nCs\n0.75 0.66 0.31\nCs\n0.75 0.84 0.81\nCs\n0.25 0.16 0.19\nCl\n0.25 0.70 0.06\nCl\n0.75 0.30 0.94\nCl\n0.75 0.20 0.44\nCl\n0.25 0.80 0.56\nO\n0.75 0.13 0.58\nO\n0.56 0.30 0.43\nO\n0.06 0.80 0.07\nO\n0.25 0.93 0.66\nO\n0.25 0.57 0.16\nO\n0.75 0.37 0.08\nO\n0.44 0.80 0.07\nO\n0.56 0.20 0.93\nO\n0.25 0.63 0.92\nO\n0.44 0.70 0.57\nO\n0.94 0.20 0.93\nO\n0.06 0.70 0.57\nO\n0.75 0.07 0.34\nO\n0.75 0.43 0.84\nO\n0.25 0.87 0.42\nO\n0.94 0.30 0.43", + "slices": "Cs Cs Cs Cs Cl Cl Cl Cl O O O O O O O O O O O O O O O O 0 23 - o o 0 8 - o o 0 8 o o o 0 18 - o o 0 19 o o o 0 21 - o o 0 21 o o o 0 9 o o o 0 11 o - o 0 15 o o o 0 17 o o o 0 7 o o o 0 16 o o o 1 12 o o o 1 12 + o o 1 9 o o o 1 14 o o o 1 22 o o o 1 22 + o o 1 17 o o o 1 13 o o o 1 23 o o o 1 6 o o o 1 10 + o o 1 19 + o o 1 20 o + o 2 17 o o o 2 14 o o + 2 16 o o o 2 16 + o o 2 11 o o o 2 11 + o o 2 15 o + o 2 19 + o o 2 10 + o + 2 21 o o o 2 8 o + o 2 18 o + o 2 5 o + o 3 10 o - o 3 20 - o o 3 20 o o o 3 13 - o o 3 13 o o o 3 18 - o - 3 23 - o o 3 14 o - o 3 4 o - o 3 22 o - o 3 12 o o o 3 15 o o - 3 9 o o o 4 10 o o o 4 16 o o - 4 12 o o o 4 14 o o o 5 15 o o o 5 18 o o o 5 21 o o o 5 13 o o + 6 9 o o o 6 20 o o o 6 8 o o o 6 23 o o o 7 19 o o o 7 17 o o o 7 22 o o o 7 11 o o o " + }, + { + "local_env": "I4/mmm\nSb (1a) O1[Ce@@]23O[Ce]4567[Sb]8[Ce@]93O[Ce]3%10%11%12[Ce]%131([Sb]23)O[Ce@@]([Sb]%10%13)(O5)[Ce]1(O%11)([Sb]4%12)[Sb]6[Ce]78(O9)O1\nO (2d) O1[Ce]O[Ce]2O[Ce](O[Ce]1)O2\nCe (2e) [O][Ce]([O])([O])[O]", + "composition": "Ce2O2Sb", + "cif_symmetrized": "data_Ce2SbO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 12.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce2SbO2\n_chemical_formula_sum 'Ce4 Sb2 O4'\n_cell_volume 204.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.0 0.34 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ce2SbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.01\n_cell_angle_alpha 106.55\n_cell_angle_beta 106.55\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2SbO2\n_chemical_formula_sum 'Ce2 Sb1 O2'\n_cell_volume 102.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce3 1 0.66 0.66 0.31 1.0\n Ce Ce4 1 0.34 0.34 0.69 1.0\n Sb Sb2 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ce\nCe 1 3.7\nSb 1 3.5 2 76\nO 1 2.3 2 37 3 90\nO 2 2.3 1 37 4 -180", + "mbid": "mb-log-kvrh-01321", + "atom_sequences": "Ce Ce Sb O O", + "atom_sequences_plusplus": "Ce Ce Sb O O 4.0 4.0 7.01 106 106 90", + "crystal_text_llm": "4.0 4.0 7.0\n106 106 89\nCe\n0.66 0.66 0.31\nCe\n0.34 0.34 0.69\nSb\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50", + "slices": "Ce Ce Sb O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 + + + 1 2 + o + 1 2 o + + 1 2 o o + 2 4 - - - 2 4 - o - 2 4 - o o 2 4 o o o 2 3 - - - 2 3 o - - 2 3 o - o 2 3 o o o 2 2 o + o 2 2 + o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nK (1a) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[K]\nMg (1b) [H].[H].[H].[H].[MgH2]\nH (3c) [Mg].[MgH]", + "composition": "H3KMg", + "cif_symmetrized": "data_KMgH3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KMgH3\n_chemical_formula_sum 'K1 Mg1 H3'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n H H2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KMgH3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgH3\n_chemical_formula_sum 'K1 Mg1 H3'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.5 0.5 0.5 1.0\n H H0 1 0.5 0.0 0.5 1.0\n H H1 1 0.5 0.5 0.0 1.0\n H H2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nMg 1 3.5\nH 2 2.0 1 55\nH 2 2.0 1 55 3 120\nH 2 2.0 1 55 3 -120", + "mbid": "mb-log-kvrh-01327", + "atom_sequences": "K Mg H H H", + "atom_sequences_plusplus": "K Mg H H H 4.02 4.02 4.02 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nH\n0.50 0.00 0.50\nH\n0.50 0.50 0.00\nH\n0.00 0.50 0.50", + "slices": "K Mg H H H 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[U@]23[Sb][U@@]4([Sb]2)[Sb]2[U@@]51[Sb][U@@]1([Sb]3[Sb]2[Sb]41)[Sb]5\nRu (2b) [U]1[Ru@@]23[Sb]4[Ru@]56[U]3[Ru]3784[Sb]2[Ru@@]21[Sb]3[Ru@]([U]72)([U]5)[Sb]68\nU (2c) [Sb]1[Ru]234[Ru]561[U]1784[Ru]43([Sb]2)[Ru]67([Sb]51)[Sb]84.[Sb]1[Sb][Sb][Sb]1\nSb (2c) [U]1[Ru@]23[Ru]451[Sb]1[Ru]673[U@@]32[Sb]2[Sb]3[Sb]3[U@]4([Ru]516[U]7)[Sb]23", + "composition": "Ru2Sb4U2", + "cif_symmetrized": "data_USb2Ru\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural USb2Ru\n_chemical_formula_sum 'U2 Sb4 Ru2'\n_cell_volume 176.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.73 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.32 1.0\n Ru Ru3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_USb2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USb2Ru\n_chemical_formula_sum 'U2 Sb4 Ru2'\n_cell_volume 176.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.27 1.0\n U U1 1 0.75 0.75 0.73 1.0\n Sb Sb4 1 0.75 0.25 0.0 1.0\n Sb Sb5 1 0.25 0.75 0.0 1.0\n Sb Sb6 1 0.25 0.25 0.68 1.0\n Sb Sb7 1 0.75 0.75 0.32 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "U\nU 1 5.2\nSb 1 3.3 2 109\nSb 3 3.1 1 62 2 -100\nSb 2 3.1 1 45 3 -151\nSb 1 3.1 3 69 4 -78\nRu 5 2.7 6 34 1 90\nRu 5 2.7 6 34 1 -90", + "mbid": "mb-log-kvrh-01332", + "atom_sequences": "U U Sb Sb Sb Sb Ru Ru", + "atom_sequences_plusplus": "U U Sb Sb Sb Sb Ru Ru 4.38 4.38 9.17 90 90 90", + "crystal_text_llm": "4.4 4.4 9.2\n90 90 90\nU\n0.25 0.25 0.27\nU\n0.75 0.75 0.73\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00\nSb\n0.25 0.25 0.68\nSb\n0.75 0.75 0.32\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "U U Sb Sb Sb Sb Ru Ru 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o o 0 2 o o o 0 6 - o o 0 6 o o o 0 3 o - o 0 3 o o o 0 7 o - o 0 7 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 7 o o o 1 7 + o o 1 3 o o + 1 3 + o + 1 6 o o o 1 6 o + o 1 2 o o + 1 2 o + + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o - 2 4 + o - 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o - 3 4 o + - 4 6 - o o 4 6 o o o 4 7 o - o 4 7 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o + o 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "I4/mmm\nLu (1a) [Si]12[Pd@]34[Pd@@]52[Si@]26[Lu@@]78[Si@@]91[Pd@]1%10[Pd@]%119[Si@@]97[Si]3[Pd@]34[Pd@@]52[Si@]83[Si]2[Pd@]%10([Si]61)[Pd@]%1192\nPd (2d) [Lu]1234[Lu]567[Si]893[Pd]3%101[Pd]1%11%129[Si]945[Pd@@]42[Si]23%11[Lu]35%10[Pd]681[Si]1%125[Pd@]79[Lu]4231\nSi (2e) [Lu][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Lu@]46[Si@]52[Lu@]71[Lu]8345", + "composition": "LuPd2Si2", + "cif_symmetrized": "data_Lu(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(SiPd)2\n_chemical_formula_sum 'Lu2 Si4 Pd4'\n_cell_volume 168.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Lu(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 5.76\n_cell_angle_alpha 110.94\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiPd)2\n_chemical_formula_sum 'Lu1 Si2 Pd2'\n_cell_volume 84.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Lu\nSi 1 3.1\nSi 1 3.8 2 69\nPd 3 2.5 2 36 1 90\nPd 2 2.5 3 36 4 180", + "mbid": "mb-log-kvrh-01333", + "atom_sequences": "Lu Si Si Pd Pd", + "atom_sequences_plusplus": "Lu Si Si Pd Pd 4.12 4.12 5.76 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nLu\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Lu Si Si Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "P4/ncc\nO (16g) [Cu]O[Bi].[Bi].[Bi]\nCu (4c) [O][Cu]([O])([O])[O]\nBi (8f) [O][Bi]([O])[O].[O].[O].[O]", + "composition": "Bi8Cu4O16", + "cif_symmetrized": "data_Cu(BiO2)2\n_symmetry_space_group_name_H-M P4/ncc\n_cell_length_a 8.49\n_cell_length_b 8.49\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 130\n_chemical_formula_structural Cu(BiO2)2\n_chemical_formula_sum 'Cu4 Bi8 O16'\n_cell_volume 435.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z+1/2'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.42 1.0\n Bi Bi1 8 0.17 0.17 0.75 1.0\n O O2 16 0.1 0.29 0.41 1.0\n", + "cif_p1": "data_Cu(BiO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04\n_cell_length_b 8.49\n_cell_length_c 8.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu(BiO2)2\n_chemical_formula_sum 'Cu4 Bi8 O16'\n_cell_volume 435.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu8 1 0.08 0.25 0.25 1.0\n Cu Cu9 1 0.42 0.75 0.75 1.0\n Cu Cu10 1 0.92 0.75 0.75 1.0\n Cu Cu11 1 0.58 0.25 0.25 1.0\n Bi Bi0 1 0.25 0.42 0.92 1.0\n Bi Bi1 1 0.25 0.58 0.42 1.0\n Bi Bi2 1 0.25 0.92 0.08 1.0\n Bi Bi3 1 0.25 0.08 0.58 1.0\n Bi Bi4 1 0.75 0.58 0.08 1.0\n Bi Bi5 1 0.75 0.42 0.58 1.0\n Bi Bi6 1 0.75 0.08 0.92 1.0\n Bi Bi7 1 0.75 0.92 0.42 1.0\n O O12 1 0.91 0.54 0.85 1.0\n O O13 1 0.91 0.65 0.54 1.0\n O O14 1 0.91 0.85 0.96 1.0\n O O15 1 0.91 0.96 0.65 1.0\n O O16 1 0.59 0.04 0.15 1.0\n O O17 1 0.59 0.46 0.35 1.0\n O O18 1 0.59 0.35 0.04 1.0\n O O19 1 0.59 0.15 0.46 1.0\n O O20 1 0.09 0.46 0.15 1.0\n O O21 1 0.09 0.35 0.46 1.0\n O O22 1 0.09 0.15 0.04 1.0\n O O23 1 0.09 0.04 0.35 1.0\n O O24 1 0.41 0.96 0.85 1.0\n O O25 1 0.41 0.54 0.65 1.0\n O O26 1 0.41 0.65 0.96 1.0\n O O27 1 0.41 0.85 0.54 1.0\n", + "zmatrix": "Cu\nCu 1 6.4\nCu 2 3.0 1 109\nCu 1 3.0 2 71 3 0\nBi 2 3.3 3 109 1 72\nBi 2 3.3 1 17 4 90\nBi 6 4.1 2 107 1 -180\nBi 1 3.3 4 71 5 -42\nBi 4 3.3 6 73 7 26\nBi 4 3.3 3 17 6 -109\nBi 10 4.1 5 61 8 -72\nBi 3 3.3 2 71 9 42\nO 3 2.0 10 54 2 101\nO 3 2.0 10 40 12 -37\nO 3 2.0 13 90 2 88\nO 3 2.0 12 40 14 150\nO 4 2.0 1 92 8 88\nO 4 2.0 10 40 6 36\nO 4 2.0 9 40 17 -36\nO 4 2.0 8 34 10 51\nO 1 2.0 6 54 19 -67\nO 1 2.0 6 40 8 37\nO 1 2.0 21 90 17 -62\nO 1 2.0 8 40 22 -150\nO 2 2.0 15 67 16 -87\nO 2 2.0 6 40 10 -36\nO 2 2.0 5 40 25 36\nO 2 2.0 12 34 6 -51", + "mbid": "mb-log-kvrh-01338", + "atom_sequences": "Cu Cu Cu Cu Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O 6.04 8.49 8.49 90 90 90", + "crystal_text_llm": "6.0 8.5 8.5\n90 90 90\nCu\n0.08 0.25 0.25\nCu\n0.42 0.75 0.75\nCu\n0.92 0.75 0.75\nCu\n0.58 0.25 0.25\nBi\n0.25 0.42 0.92\nBi\n0.25 0.58 0.42\nBi\n0.25 0.92 0.08\nBi\n0.25 0.08 0.58\nBi\n0.75 0.58 0.08\nBi\n0.75 0.42 0.58\nBi\n0.75 0.08 0.92\nBi\n0.75 0.92 0.42\nO\n0.91 0.54 0.85\nO\n0.91 0.65 0.54\nO\n0.91 0.85 0.96\nO\n0.91 0.96 0.65\nO\n0.59 0.04 0.15\nO\n0.59 0.46 0.35\nO\n0.59 0.35 0.04\nO\n0.59 0.15 0.46\nO\n0.09 0.46 0.15\nO\n0.09 0.35 0.46\nO\n0.09 0.15 0.04\nO\n0.09 0.04 0.35\nO\n0.41 0.96 0.85\nO\n0.41 0.54 0.65\nO\n0.41 0.65 0.96\nO\n0.41 0.85 0.54", + "slices": "Cu Cu Cu Cu Bi Bi Bi Bi Bi Bi Bi Bi O O O O O O O O O O O O O O O O 0 22 o o o 0 23 o o o 0 20 o o o 0 21 o o o 1 25 o o o 1 26 o o o 1 27 o o o 1 24 o o o 2 13 o o o 2 12 o o o 2 15 o o o 2 14 o o o 3 16 o o o 3 19 o o o 3 18 o o o 3 17 o o o 4 22 o o + 4 12 - o o 4 20 o o + 4 18 o o + 4 25 o o o 4 26 o o o 5 20 o o o 5 21 o o o 5 13 - o o 5 17 o o o 5 25 o o o 5 27 o o o 6 14 - o - 6 22 o + o 6 23 o + o 6 26 o o - 6 24 o o - 6 16 o + o 7 23 o o o 7 15 - - o 7 21 o o o 7 27 o - o 7 24 o - o 7 19 o o o 8 18 o o o 8 17 o o o 8 26 o o - 8 12 o o - 8 20 + o o 8 14 o o - 9 19 o o o 9 17 o o o 9 25 o o o 9 21 + o o 9 13 o o o 9 12 o o o 10 24 o - o 10 16 o o + 10 18 o o + 10 15 o - o 10 14 o - o 10 22 + o + 11 27 o o o 11 16 o + o 11 19 o + o 11 13 o o o 11 23 + + o 11 15 o o o " + }, + { + "local_env": "C2/m\nAl (1a) [Al@@]123[Al@]45[Dy]6783[Dy]39%102[Al@@]21[Si]1%115[Dy]5%12%134[Dy]4%1421[Al@]13[Si]7%10([Al]69%1154)[Al@]8%12[Al@]%13%141\nSi (2i) [Al]12[Dy]345[Dy]671[Si]185[Si]59%102[Al@@]23[Dy]341[Dy]1685[Al@@]79[Dy]%10231\nAl (2i) [Al]1[Dy]234[Dy]561[Al]1784[Al]2[Dy@]2([Al]57)[Al]4[Si@]31[Dy@]14[Si@]68[Al]21\nDy (2i) [Al][Si@]12[Al][Si@]34[Dy]52([Si]1[Al][Si]45)([Al]3)[Si]1[Al][Al][Al]1", + "composition": "Al3Dy2Si2", + "cif_symmetrized": "data_Dy2Al3Si2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.18\n_cell_length_b 4.05\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Dy2Al3Si2\n_chemical_formula_sum 'Dy4 Al6 Si4'\n_cell_volume 267.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.12 0.5 0.32 1.0\n Al Al1 4 0.19 0.5 0.87 1.0\n Al Al2 2 0.0 0.0 0.0 1.0\n Si Si3 4 0.09 0.0 0.64 1.0\n", + "cif_p1": "data_Dy2Al3Si2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.48\n_cell_length_c 6.62\n_cell_angle_alpha 100.18\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Al3Si2\n_chemical_formula_sum 'Dy2 Al3 Si2'\n_cell_volume 133.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy5 1 0.38 0.76 0.68 1.0\n Dy Dy6 1 0.62 0.24 0.32 1.0\n Al Al0 1 0.69 0.39 0.87 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n Al Al2 1 0.31 0.61 0.13 1.0\n Si Si3 1 0.91 0.81 0.36 1.0\n Si Si4 1 0.09 0.19 0.64 1.0\n", + "zmatrix": "Dy\nDy 1 3.8\nAl 1 3.2 2 60\nAl 2 3.0 1 103 3 137\nAl 4 3.1 2 63 1 43\nSi 5 2.6 2 59 1 62\nSi 3 2.6 1 59 2 -62", + "mbid": "mb-log-kvrh-01339", + "atom_sequences": "Dy Dy Al Al Al Si Si", + "atom_sequences_plusplus": "Dy Dy Al Al Al Si Si 4.05 5.48 6.62 100 90 111", + "crystal_text_llm": "4.0 5.5 6.6\n100 90 111\nDy\n0.38 0.76 0.68\nDy\n0.62 0.24 0.32\nAl\n0.69 0.39 0.87\nAl\n0.00 0.00 0.00\nAl\n0.31 0.61 0.13\nSi\n0.91 0.81 0.36\nSi\n0.09 0.19 0.64", + "slices": "Dy Dy Al Al Al Si Si 0 2 - o o 0 2 o + o 0 2 o o o 0 6 o + o 0 6 o o o 0 6 + + o 0 5 - o o 0 5 o o o 0 3 o + + 0 3 + + + 0 4 o o o 0 4 o o + 1 3 o o o 1 3 + o o 1 6 o o o 1 6 + o o 1 5 - - o 1 5 o - o 1 5 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o - 1 2 o o o 2 6 o o o 2 6 + o o 2 3 o o + 2 3 + o + 2 3 + + + 2 4 o o + 2 4 + o + 3 4 - - o 3 4 o - o 3 4 o o o 3 5 - - o 3 6 o o - 4 5 - o o 4 5 o o o 5 6 + + o " + }, + { + "local_env": "P-42_1m\nBa (2a) [S]S[Ba]S[S].[S][S].[S][S].[S].[S].[S].[S]\nS (2c) [S]S[S]\nS (4e) [S][S]", + "composition": "Ba2S6", + "cif_symmetrized": "data_BaS3\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural BaS3\n_chemical_formula_sum 'Ba2 S6'\n_cell_volume 206.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n S S1 4 0.18 0.68 0.53 1.0\n S S2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_BaS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaS3\n_chemical_formula_sum 'Ba2 S6'\n_cell_volume 206.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.0 0.5 0.5 1.0\n Ba Ba7 1 0.0 0.0 0.0 1.0\n S S0 1 0.47 0.82 0.32 1.0\n S S1 1 0.53 0.32 0.18 1.0\n S S2 1 0.21 0.0 0.5 1.0\n S S3 1 0.79 0.5 0.0 1.0\n S S4 1 0.47 0.18 0.68 1.0\n S S5 1 0.53 0.68 0.82 1.0\n", + "zmatrix": "Ba\nBa 1 4.9\nS 1 3.3 2 103\nS 1 3.4 2 43 3 -33\nS 4 3.4 1 64 2 -58\nS 4 2.1 3 68 1 168\nS 5 2.1 1 63 4 92\nS 1 3.4 3 66 7 56", + "mbid": "mb-log-kvrh-01356", + "atom_sequences": "Ba Ba S S S S S S", + "atom_sequences_plusplus": "Ba Ba S S S S S S 4.23 6.98 6.98 90 90 90", + "crystal_text_llm": "4.2 7.0 7.0\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.00 0.00 0.00\nS\n0.47 0.82 0.32\nS\n0.53 0.32 0.18\nS\n0.21 0.00 0.50\nS\n0.79 0.50 0.00\nS\n0.47 0.18 0.68\nS\n0.53 0.68 0.82", + "slices": "Ba Ba S S S S S S 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 0 5 - o o 0 5 - o + 0 2 - o o 0 2 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 4 o + o 1 7 - - - 1 7 o - - 1 5 - - o 1 5 - o o 1 2 - - o 1 2 o - o 1 6 - o - 1 6 o o - 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 4 o + o 3 5 o o o 4 6 o o o 5 7 o o - " + }, + { + "local_env": "Pnma\nI (4c) I[Cs].I[Cs].[Sn].[Sn].[I].[Cs]\nI (4c) I[Cs].I[Cs].[Sn].[Sn].[Sn].[I]\nCs (4c) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I]\nI (4c) [Sn]I.[Cs][Cs].[Cs][Cs]\nSn (4c) [Sn]I.[I].[I].[I].[I].[I]", + "composition": "Cs4I12Sn4", + "cif_symmetrized": "data_CsSnI3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.77\n_cell_length_b 4.83\n_cell_length_c 18.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CsSnI3\n_chemical_formula_sum 'Cs4 Sn4 I12'\n_cell_volume 944.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.08 0.25 0.33 1.0\n Sn Sn1 4 0.16 0.75 0.06 1.0\n I I2 4 0.03 0.75 0.89 1.0\n I I3 4 0.17 0.75 0.5 1.0\n I I4 4 0.21 0.25 0.71 1.0\n", + "cif_p1": "data_CsSnI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 10.77\n_cell_length_c 18.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnI3\n_chemical_formula_sum 'Cs4 Sn4 I12'\n_cell_volume 944.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs16 1 0.25 0.08 0.67 1.0\n Cs Cs17 1 0.75 0.92 0.33 1.0\n Cs Cs18 1 0.25 0.58 0.83 1.0\n Cs Cs19 1 0.75 0.42 0.17 1.0\n Sn Sn0 1 0.25 0.34 0.44 1.0\n Sn Sn1 1 0.75 0.66 0.56 1.0\n Sn Sn2 1 0.25 0.84 0.06 1.0\n Sn Sn3 1 0.75 0.16 0.94 1.0\n I I4 1 0.75 0.03 0.11 1.0\n I I5 1 0.25 0.97 0.89 1.0\n I I6 1 0.75 0.53 0.39 1.0\n I I7 1 0.25 0.47 0.61 1.0\n I I8 1 0.75 0.29 0.79 1.0\n I I9 1 0.25 0.71 0.21 1.0\n I I10 1 0.75 0.79 0.71 1.0\n I I11 1 0.25 0.21 0.29 1.0\n I I12 1 0.75 0.17 0.5 1.0\n I I13 1 0.25 0.83 0.5 1.0\n I I14 1 0.75 0.67 0.0 1.0\n I I15 1 0.25 0.33 1.0 1.0\n", + "zmatrix": "Cs\nCs 1 11.2\nCs 1 6.1 2 64\nCs 2 6.1 1 64 3 -180\nSn 1 5.0 4 18 2 50\nSn 5 4.7 2 47 3 -24\nSn 2 5.5 4 57 5 -121\nSn 1 5.5 3 57 6 121\nI 4 4.3 5 94 7 -139\nI 3 4.3 6 94 8 139\nI 5 3.3 6 47 4 4\nI 6 3.3 5 47 3 -4\nI 8 3.0 1 45 3 -48\nI 7 3.0 2 45 4 48\nI 6 3.0 3 45 10 27\nI 5 3.0 4 45 9 -27\nI 5 3.2 1 53 11 47\nI 6 3.2 2 53 12 -47\nI 7 3.2 4 47 14 166\nI 8 3.2 3 47 13 -166", + "mbid": "mb-log-kvrh-01366", + "atom_sequences": "Cs Cs Cs Cs Sn Sn Sn Sn I I I I I I I I I I I I", + "atom_sequences_plusplus": "Cs Cs Cs Cs Sn Sn Sn Sn I I I I I I I I I I I I 4.83 10.77 18.15 90 90 90", + "crystal_text_llm": "4.8 10.8 18.1\n90 90 90\nCs\n0.25 0.08 0.67\nCs\n0.75 0.92 0.33\nCs\n0.25 0.58 0.83\nCs\n0.75 0.42 0.17\nSn\n0.25 0.34 0.44\nSn\n0.75 0.66 0.56\nSn\n0.25 0.84 0.06\nSn\n0.75 0.16 0.94\nI\n0.75 0.03 0.11\nI\n0.25 0.97 0.89\nI\n0.75 0.53 0.39\nI\n0.25 0.47 0.61\nI\n0.75 0.29 0.79\nI\n0.25 0.71 0.21\nI\n0.75 0.79 0.71\nI\n0.25 0.21 0.29\nI\n0.75 0.17 0.50\nI\n0.25 0.83 0.50\nI\n0.75 0.67 0.00\nI\n0.25 0.33 1.00", + "slices": "Cs Cs Cs Cs Sn Sn Sn Sn I I I I I I I I I I I I 0 14 - - o 0 14 o - o 0 16 - o o 0 16 o o o 0 12 - o o 0 12 o o o 0 17 o - o 0 9 o - o 0 11 o o o 1 13 o o o 1 13 + o o 1 17 o o o 1 17 + o o 1 15 o + o 1 15 + + o 1 10 o o o 1 8 o + o 1 16 o + o 2 12 - o o 2 12 o o o 2 14 - o o 2 14 o o o 2 18 - o + 2 18 o o + 2 11 o o o 2 19 o o o 2 9 o o o 3 19 o o - 3 19 + o - 3 15 o o o 3 15 + o o 3 13 o o o 3 13 + o o 3 8 o o o 3 18 o o o 3 10 o o o 4 16 - o o 4 16 o o o 4 10 - o o 4 10 o o o 4 15 o o o 4 11 o o o 5 11 o o o 5 11 + o o 5 17 o o o 5 17 + o o 5 10 o o o 5 14 o o o 6 18 - o o 6 18 o o o 6 8 - + o 6 8 o + o 6 13 o o o 6 9 o o - 7 9 o - o 7 9 + - o 7 19 o o o 7 19 + o o 7 8 o o + 7 12 o o o " + }, + { + "local_env": "R-3m\nPt (1a) F[Pt](F)(F)(F)(F)F\nPb (1b) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Pb]\nF (6h) F[Pt](F)F.[F]", + "composition": "F6PbPt", + "cif_symmetrized": "data_PtPbF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.44\n_cell_length_b 7.44\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural PtPbF6\n_chemical_formula_sum 'Pt3 Pb3 F18'\n_cell_volume 344.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 3 0.0 0.0 0.0 1.0\n Pb Pb1 3 0.0 0.0 0.5 1.0\n F F2 18 0.1 0.55 0.84 1.0\n", + "cif_p1": "data_PtPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 98.3\n_cell_angle_beta 98.3\n_cell_angle_gamma 98.3\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPbF6\n_chemical_formula_sum 'Pt1 Pb1 F6'\n_cell_volume 114.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt6 1 0.0 0.0 0.0 1.0\n Pb Pb7 1 0.5 0.5 0.5 1.0\n F F0 1 0.71 0.71 0.06 1.0\n F F1 1 0.71 0.06 0.71 1.0\n F F2 1 0.29 0.94 0.29 1.0\n F F3 1 0.29 0.29 0.94 1.0\n F F4 1 0.94 0.29 0.29 1.0\n F F5 1 0.06 0.71 0.71 1.0\n", + "zmatrix": "Pt\nPb 1 3.6\nF 2 2.8 1 89\nF 2 2.8 1 89 3 -120\nF 2 2.8 3 60 1 -92\nF 2 2.8 4 60 1 92\nF 2 2.8 3 60 4 5\nF 2 2.8 6 60 5 -5", + "mbid": "mb-log-kvrh-01380", + "atom_sequences": "Pt Pb F F F F F F", + "atom_sequences_plusplus": "Pt Pb F F F F F F 4.92 4.92 4.92 98 98 98", + "crystal_text_llm": "4.9 4.9 4.9\n98 98 98\nPt\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.71 0.71 0.06\nF\n0.71 0.06 0.71\nF\n0.29 0.94 0.29\nF\n0.29 0.29 0.94\nF\n0.94 0.29 0.29\nF\n0.06 0.71 0.71", + "slices": "Pt Pb F F F F F F 0 2 - - o 0 3 - o - 0 6 - o o 0 7 o - - 0 4 o - o 0 5 o o - 1 5 o o - 1 5 o o o 1 4 o - o 1 4 o o o 1 6 - o o 1 6 o o o 1 7 o o o 1 7 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pnma\nSb (4c) [Pd]1[Zr@]23[Pd]456[Zr@]71[Pd@@]18[Zr@@]57[Zr@@]58[Pd@@]2([Zr@@]345)[Sb]61\nZr (4c) [Zr]12[Pd]3[Sb]4[Pd]1[Sb]1[Pd]2[Sb]3[Pd@]23[Zr@]51[Sb]1[Pd]4[Zr]2[Pd]1[Sb]35\nPd (4c) [Zr][Zr]123[Zr]4[Sb]3[Pd]3567[Sb]2[Zr]1[Zr@@]15[Sb]6[Zr@]43[Sb]71", + "composition": "Pd4Sb4Zr4", + "cif_symmetrized": "data_ZrSbPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.88\n_cell_length_b 4.35\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrSbPd\n_chemical_formula_sum 'Zr4 Sb4 Pd4'\n_cell_volume 240.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.02 0.25 0.19 1.0\n Sb Sb1 4 0.23 0.75 0.39 1.0\n Pd Pd2 4 0.16 0.25 0.57 1.0\n", + "cif_p1": "data_ZrSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 6.88\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbPd\n_chemical_formula_sum 'Zr4 Sb4 Pd4'\n_cell_volume 240.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.48 0.31 1.0\n Zr Zr1 1 0.25 0.52 0.69 1.0\n Zr Zr2 1 0.75 0.98 0.19 1.0\n Zr Zr3 1 0.25 0.02 0.81 1.0\n Sb Sb8 1 0.75 0.73 0.89 1.0\n Sb Sb9 1 0.25 0.27 0.11 1.0\n Sb Sb10 1 0.75 0.23 0.61 1.0\n Sb Sb11 1 0.25 0.77 0.39 1.0\n Pd Pd4 1 0.75 0.34 0.93 1.0\n Pd Pd5 1 0.25 0.66 0.07 1.0\n Pd Pd6 1 0.75 0.84 0.57 1.0\n Pd Pd7 1 0.25 0.16 0.43 1.0\n", + "zmatrix": "Zr\nZr 1 3.8\nZr 1 3.6 2 98\nZr 2 3.6 1 98 3 180\nSb 2 3.1 1 93 4 110\nSb 1 3.1 2 93 3 -110\nSb 1 3.0 2 51 4 -29\nSb 2 3.0 1 51 3 29\nPd 7 2.7 5 41 2 -103\nPd 8 2.7 6 41 1 103\nPd 8 2.7 5 31 3 3\nPd 7 2.7 6 31 4 -3", + "mbid": "mb-log-kvrh-01393", + "atom_sequences": "Zr Zr Zr Zr Sb Sb Sb Sb Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zr Zr Zr Zr Sb Sb Sb Sb Pd Pd Pd Pd 4.35 6.88 8.04 90 90 90", + "crystal_text_llm": "4.3 6.9 8.0\n90 90 90\nZr\n0.75 0.48 0.31\nZr\n0.25 0.52 0.69\nZr\n0.75 0.98 0.19\nZr\n0.25 0.02 0.81\nSb\n0.75 0.73 0.89\nSb\n0.25 0.27 0.11\nSb\n0.75 0.23 0.61\nSb\n0.25 0.77 0.39\nPd\n0.75 0.34 0.93\nPd\n0.25 0.66 0.07\nPd\n0.75 0.84 0.57\nPd\n0.25 0.16 0.43", + "slices": "Zr Zr Zr Zr Sb Sb Sb Sb Pd Pd Pd Pd 0 5 o o o 0 5 + o o 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 7 o o o 0 7 + o o 0 8 o o - 0 2 o - o 0 2 o o o 0 6 o o o 0 10 o o o 1 6 - o o 1 6 o o o 1 8 - o o 1 8 o o o 1 10 - o o 1 10 o o o 1 4 - o o 1 4 o o o 1 11 o o o 1 3 o o o 1 3 o + o 1 7 o o o 1 9 o o + 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 5 o + o 2 5 + + o 2 11 o + o 2 11 + + o 2 4 o o - 2 10 o o o 2 8 o + - 3 10 - - o 3 10 o - o 3 4 - - o 3 4 o - o 3 6 - o o 3 6 o o o 3 8 - o o 3 8 o o o 3 9 o - + 3 11 o o o 3 5 o o + 4 9 o o + 4 9 + o + 4 8 o o o 4 10 o o o 5 8 - o - 5 8 o o - 5 11 o o o 5 9 o o o 6 11 o o o 6 11 + o o 6 10 o - o 6 8 o o o 7 10 - o o 7 10 o o o 7 9 o o o 7 11 o + o 8 9 o o + 8 9 + o + 10 11 o + o 10 11 + + o " + }, + { + "local_env": "Pnma\nPb (4a) [O][Pb]([O])([O])[O].[O].[O]\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Pb]1O[Pb][Sr]1.[Sr]\nO (8d) [Sr][Sr][Pb]1O[Pb][Sr]1", + "composition": "O12Pb4Sr4", + "cif_symmetrized": "data_SrPbO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.11\n_cell_length_b 8.47\n_cell_length_c 5.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrPbO3\n_chemical_formula_sum 'Sr4 Pb4 O12'\n_cell_volume 307.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.05 0.75 0.49 1.0\n Pb Pb1 4 0.0 0.0 0.0 1.0\n O O2 8 0.2 0.05 0.7 1.0\n O O3 4 0.04 0.25 0.1 1.0\n", + "cif_p1": "data_SrPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 6.11\n_cell_length_c 8.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPbO3\n_chemical_formula_sum 'Sr4 Pb4 O12'\n_cell_volume 307.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.49 0.05 0.75 1.0\n Sr Sr1 1 0.99 0.45 0.25 1.0\n Sr Sr2 1 0.51 0.95 0.25 1.0\n Sr Sr3 1 0.01 0.55 0.75 1.0\n Pb Pb4 1 0.0 0.0 0.5 1.0\n Pb Pb5 1 0.5 0.5 0.0 1.0\n Pb Pb6 1 0.5 0.5 0.5 1.0\n Pb Pb7 1 0.0 0.0 0.0 1.0\n O O8 1 0.6 0.46 0.75 1.0\n O O9 1 0.3 0.8 0.95 1.0\n O O10 1 0.1 0.04 0.25 1.0\n O O11 1 0.2 0.3 0.95 1.0\n O O12 1 0.3 0.8 0.55 1.0\n O O13 1 0.9 0.96 0.75 1.0\n O O14 1 0.8 0.7 0.05 1.0\n O O15 1 0.7 0.2 0.05 1.0\n O O16 1 0.4 0.54 0.25 1.0\n O O17 1 0.8 0.7 0.45 1.0\n O O18 1 0.7 0.2 0.45 1.0\n O O19 1 0.2 0.3 0.55 1.0\n", + "zmatrix": "Sr\nSr 1 5.7\nSr 2 4.2 1 88\nSr 1 4.2 3 56 2 -180\nPb 1 3.6 4 61 2 -90\nPb 3 3.5 2 56 5 -67\nPb 1 3.5 3 0 2 33\nPb 5 4.2 6 45 7 180\nO 7 2.2 1 48 4 80\nO 4 2.8 9 59 7 -129\nO 5 2.2 8 17 6 -23\nO 4 2.5 1 42 9 -98\nO 7 2.2 4 52 3 19\nO 9 3.5 10 74 13 80\nO 6 2.2 2 44 3 57\nO 6 2.2 2 52 15 142\nO 7 2.2 6 17 3 69\nO 7 2.2 2 44 3 -57\nO 7 2.2 2 52 1 -19\nO 5 2.2 7 16 4 -5", + "mbid": "mb-log-kvrh-01398", + "atom_sequences": "Sr Sr Sr Sr Pb Pb Pb Pb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Pb Pb Pb Pb O O O O O O O O O O O O 5.95 6.11 8.47 90 90 90", + "crystal_text_llm": "5.9 6.1 8.5\n90 90 90\nSr\n0.49 0.05 0.75\nSr\n0.99 0.45 0.25\nSr\n0.51 0.95 0.25\nSr\n0.01 0.55 0.75\nPb\n0.00 0.00 0.50\nPb\n0.50 0.50 0.00\nPb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.60 0.46 0.75\nO\n0.30 0.80 0.95\nO\n0.10 0.04 0.25\nO\n0.20 0.30 0.95\nO\n0.30 0.80 0.55\nO\n0.90 0.96 0.75\nO\n0.80 0.70 0.05\nO\n0.70 0.20 0.05\nO\n0.40 0.54 0.25\nO\n0.80 0.70 0.45\nO\n0.70 0.20 0.45\nO\n0.20 0.30 0.55", + "slices": "Sr Sr Sr Sr Pb Pb Pb Pb O O O O O O O O O O O O 0 12 o - o 0 9 o - o 0 19 o o o 0 11 o o o 0 13 o - o 0 18 o o o 0 15 o o + 0 8 o o o 1 15 o o o 1 18 o o o 1 14 o o o 1 17 o o o 1 11 + o - 1 19 + o o 1 10 + o o 1 16 + o o 2 9 o o - 2 16 o o o 2 12 o o o 2 10 o + o 2 14 o o o 2 17 o o o 2 15 o + o 2 18 o + o 3 8 - o o 3 17 - o o 3 14 - o + 3 13 - o o 3 19 o o o 3 11 o o o 3 12 o o o 3 9 o o o 4 17 - - o 4 13 - - o 4 18 - o o 4 12 o - o 4 10 o o o 4 19 o o o 5 11 o o - 5 9 o o - 5 16 o o o 5 8 o o - 5 15 o o o 5 14 o o o 6 19 o o o 6 16 o o o 6 12 o o o 6 18 o o o 6 8 o o o 6 17 o o o 7 13 - - - 7 14 - - o 7 15 - o o 7 9 o - - 7 11 o o - 7 10 o o o " + }, + { + "local_env": "C2/m\nGe (2i) [Ge]123[Sm]456[Sm]781[Sm]192[Sm]234[Ru]346[Ru]657[Ru]581[Sm]923[Ge]465\nRu (2i) [Ge]12[Sm]3[Ru]4562[Ge@@]23[Sm]1[Sm]132[Ge@]26[Sm]4[Ge@]45[Sm]1[Sm@@]324\nSm (2i) [Ge]1[Ru@@]23[Sm@]41[Sm@@]3([Ge]2)[Ge]1[Sm]2356[Ge]4[Ru@]42[Ge]3[Ru]254[Ru]1[Ge]62\nGe (2i) [Sm]1234[Sm]567[Ru]893[Sm@@]32[Sm]2%10%11[Ge@@]%121[Sm]452[Sm@]7%10[Sm]93%11[Ge@@]68%12\nSm (2i) [Sm][Ge@]12[Sm][Ge@@]34[Ru][Ge@]56[Ge@]78[Sm]2[Sm]1[Ge@@]12[Sm]457[Ge@]1([Ru]3)[Sm@@]682", + "composition": "Ge4Ru2Sm4", + "cif_symmetrized": "data_Sm2Ge2Ru\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.08\n_cell_length_b 4.34\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.19\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sm2Ge2Ru\n_chemical_formula_sum 'Sm8 Ge8 Ru4'\n_cell_volume 439.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.5 0.67 1.0\n Sm Sm1 4 0.18 0.5 0.11 1.0\n Ge Ge2 4 0.01 0.0 0.87 1.0\n Ge Ge3 4 0.15 0.0 0.57 1.0\n Ru Ru4 4 0.23 0.0 0.38 1.0\n", + "cif_p1": "data_Sm2Ge2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.95\n_cell_length_c 9.41\n_cell_angle_alpha 82.75\n_cell_angle_beta 76.67\n_cell_angle_gamma 68.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Ge2Ru\n_chemical_formula_sum 'Sm4 Ge4 Ru2'\n_cell_volume 219.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.32 0.26 0.11 1.0\n Sm Sm7 1 0.68 0.74 0.89 1.0\n Sm Sm8 1 0.5 0.33 0.67 1.0\n Sm Sm9 1 0.5 0.67 0.33 1.0\n Ge Ge0 1 0.01 0.86 0.13 1.0\n Ge Ge1 1 0.99 0.14 0.87 1.0\n Ge Ge2 1 0.85 0.73 0.57 1.0\n Ge Ge3 1 0.15 0.27 0.43 1.0\n Ru Ru4 1 0.23 0.92 0.62 1.0\n Ru Ru5 1 0.77 0.08 0.38 1.0\n", + "zmatrix": "Sm\nSm 1 8.9\nSm 2 3.8 1 24\nSm 3 3.6 1 41 2 0\nGe 4 3.0 1 58 3 -136\nGe 3 3.0 2 58 4 136\nGe 2 3.0 4 23 3 128\nGe 1 3.0 3 23 4 -128\nRu 7 2.5 4 67 3 -75\nRu 8 2.5 3 67 4 75", + "mbid": "mb-log-kvrh-01405", + "atom_sequences": "Sm Sm Sm Sm Ge Ge Ge Ge Ru Ru", + "atom_sequences_plusplus": "Sm Sm Sm Sm Ge Ge Ge Ge Ru Ru 4.34 5.95 9.41 82 76 68", + "crystal_text_llm": "4.3 5.9 9.4\n82 76 68\nSm\n0.32 0.26 0.11\nSm\n0.68 0.74 0.89\nSm\n0.50 0.33 0.67\nSm\n0.50 0.67 0.33\nGe\n0.01 0.86 0.13\nGe\n0.99 0.14 0.87\nGe\n0.85 0.73 0.57\nGe\n0.15 0.27 0.43\nRu\n0.23 0.92 0.62\nRu\n0.77 0.08 0.38", + "slices": "Sm Sm Sm Sm Ge Ge Ge Ge Ru Ru 0 4 o - o 0 4 o o o 0 4 + - o 0 5 - o - 0 5 o o - 0 3 o - o 0 3 - o o 0 3 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 1 o - - 1 2 o o o 1 2 + o o 1 2 o + o 1 8 o o o 1 8 + o o 1 5 - + o 1 5 o o o 1 5 o + o 1 4 o o + 1 4 + o + 1 6 o o o 2 7 o o o 2 7 + o o 2 8 o - o 2 8 + - o 2 8 o o o 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o - o 2 6 o o o 2 9 o o o 2 3 o o o 3 9 o o o 3 9 - + o 3 9 o + o 3 7 o o o 3 7 o + o 3 7 + o o 3 4 o o o 3 4 + o o 3 8 o o o 3 6 - o o 3 6 o o o 4 9 - + o 4 5 - + - 5 8 + - o 6 8 o o o 6 8 + o o 6 7 + o o 6 9 o + o 7 9 - o o 7 9 o o o 7 8 o - o " + }, + { + "local_env": "C2/m\nZr (2i) Cl[Zr@]12[Zr]345[Zr]671[Zr]123[Zr]2[Zr]6[Zr]7[Zr@]5([Zr@]4([Zr]12)Cl)Cl\nCl (2i) Cl[Zr]1(Cl)[Zr]([Zr]1(Cl)Cl)(Cl)(Cl)Cl", + "composition": "Cl2Zr2", + "cif_symmetrized": "data_ZrCl\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 29.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural ZrCl\n_chemical_formula_sum 'Zr6 Cl6'\n_cell_volume 305.46\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 6 0.0 0.0 0.37 1.0\n Cl Cl1 6 0.0 0.0 0.1 1.0\n", + "cif_p1": "data_ZrCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.46\n_cell_length_c 10.06\n_cell_angle_alpha 99.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCl\n_chemical_formula_sum 'Zr2 Cl2'\n_cell_volume 101.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.63 0.25 0.88 1.0\n Zr Zr3 1 0.37 0.75 0.12 1.0\n Cl Cl0 1 0.9 0.8 0.7 1.0\n Cl Cl1 1 0.1 0.2 0.3 1.0\n", + "zmatrix": "Zr\nZr 1 8.2\nCl 1 2.7 2 29\nCl 2 2.7 3 42 1 0", + "mbid": "mb-log-kvrh-01412", + "atom_sequences": "Zr Zr Cl Cl", + "atom_sequences_plusplus": "Zr Zr Cl Cl 3.45 3.46 10.06 99 90 119", + "crystal_text_llm": "3.5 3.5 10.1\n99 90 119\nZr\n0.63 0.25 0.88\nZr\n0.37 0.75 0.12\nCl\n0.90 0.80 0.70\nCl\n0.10 0.20 0.30", + "slices": "Zr Zr Cl Cl 0 2 - - o 0 2 o o o 0 2 o - o 0 1 o - + 0 1 o o + 0 1 + o + 1 3 o + o 1 3 o o o 1 3 + + o " + }, + { + "local_env": "I4_1/a\nSi (2a) [P][Si]([P])([P])[P]\nCu (8f) [P][Cu]12([P])[P][Cu]2[P]1\nP (8f) [P][P]([Cu])([P])[P]\nP (8f) [Si]P1([P])([Cu])[Cu][Cu]1", + "composition": "Cu8P16Si2", + "cif_symmetrized": "data_Cu4SiP8\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 12.23\n_cell_length_b 12.23\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural Cu4SiP8\n_chemical_formula_sum 'Cu16 Si4 P32'\n_cell_volume 857.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 16 0.01 0.3 0.82 1.0\n Si Si1 4 0.0 0.0 0.0 1.0\n P P2 16 0.09 0.88 0.75 1.0\n P P3 16 0.15 0.23 0.02 1.0\n", + "cif_p1": "data_Cu4SiP8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 9.11\n_cell_length_c 9.11\n_cell_angle_alpha 84.31\n_cell_angle_beta 71.64\n_cell_angle_gamma 71.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu4SiP8\n_chemical_formula_sum 'Cu8 Si2 P16'\n_cell_volume 428.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu18 1 0.64 0.54 0.06 1.0\n Cu Cu19 1 0.7 0.44 0.54 1.0\n Cu Cu20 1 0.68 0.06 0.96 1.0\n Cu Cu21 1 0.24 0.96 0.44 1.0\n Cu Cu22 1 0.36 0.46 0.94 1.0\n Cu Cu23 1 0.3 0.56 0.46 1.0\n Cu Cu24 1 0.32 0.94 0.04 1.0\n Cu Cu25 1 0.76 0.04 0.56 1.0\n Si Si0 1 0.12 0.25 0.75 1.0\n Si Si1 1 0.88 0.75 0.25 1.0\n P P2 1 0.0 0.95 0.28 1.0\n P P3 1 0.46 0.28 0.55 1.0\n P P4 1 0.72 0.78 0.05 1.0\n P P5 1 0.76 0.45 0.78 1.0\n P P6 1 1.0 0.05 0.72 1.0\n P P7 1 0.54 0.72 0.45 1.0\n P P8 1 0.28 0.22 0.95 1.0\n P P9 1 0.24 0.55 0.22 1.0\n P P10 1 0.26 0.87 0.82 1.0\n P P11 1 0.08 0.68 0.87 1.0\n P P12 1 0.63 0.82 0.63 1.0\n P P13 1 0.95 0.63 0.68 1.0\n P P14 1 0.74 0.13 0.18 1.0\n P P15 1 0.92 0.32 0.13 1.0\n P P16 1 0.37 0.18 0.37 1.0\n P P17 1 0.05 0.37 0.32 1.0\n", + "zmatrix": "Cu\nCu 1 4.5\nCu 2 4.9 1 145\nCu 2 4.8 1 64 3 -141\nCu 2 3.6 3 46 4 10\nCu 2 2.5 1 53 4 53\nCu 4 3.6 1 46 6 -146\nCu 3 3.6 2 46 6 81\nSi 5 3.5 8 45 6 68\nSi 1 3.5 4 45 2 -68\nP 4 2.3 7 40 6 -78\nP 9 2.3 2 28 8 -49\nP 10 2.3 7 28 1 49\nP 5 2.3 2 40 12 142\nP 8 2.3 3 40 14 69\nP 10 2.3 6 28 4 49\nP 9 2.3 3 28 5 -49\nP 1 2.3 6 40 11 -69\nP 16 3.4 4 72 5 -27\nP 19 2.2 5 36 6 63\nP 16 2.2 19 39 4 107\nP 14 2.2 21 39 2 107\nP 12 3.4 8 72 1 27\nP 23 2.2 1 36 2 -63\nP 12 2.2 23 39 8 -107\nP 18 2.2 25 39 6 -107", + "mbid": "mb-log-kvrh-01422", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Cu Cu Si Si P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Cu Cu Si Si P P P P P P P P P P P P P P P P 5.74 9.11 9.11 84 71 71", + "crystal_text_llm": "5.7 9.1 9.1\n84 71 71\nCu\n0.64 0.54 0.06\nCu\n0.70 0.44 0.54\nCu\n0.68 0.06 0.96\nCu\n0.24 0.96 0.44\nCu\n0.36 0.46 0.94\nCu\n0.30 0.56 0.46\nCu\n0.32 0.94 0.04\nCu\n0.76 0.04 0.56\nSi\n0.12 0.25 0.75\nSi\n0.88 0.75 0.25\nP\n0.00 0.95 0.28\nP\n0.46 0.28 0.55\nP\n0.72 0.78 0.05\nP\n0.76 0.45 0.78\nP\n1.00 0.05 0.72\nP\n0.54 0.72 0.45\nP\n0.28 0.22 0.95\nP\n0.24 0.55 0.22\nP\n0.26 0.87 0.82\nP\n0.08 0.68 0.87\nP\n0.63 0.82 0.63\nP\n0.95 0.63 0.68\nP\n0.74 0.13 0.18\nP\n0.92 0.32 0.13\nP\n0.37 0.18 0.37\nP\n0.05 0.37 0.32", + "slices": "Cu Cu Cu Cu Cu Cu Cu Cu Si Si P P P P P P P P P P P P P P P P 0 4 o o - 0 17 o o o 0 13 o o - 0 23 o o o 0 12 o o o 1 11 o o o 1 15 o o o 1 5 o o o 1 25 + o o 1 13 o o o 2 6 o - + 2 12 o - + 2 16 o o o 2 14 o o o 2 22 o o + 3 10 o o o 3 14 - + o 3 7 - + o 3 15 o o o 3 24 o + o 4 16 o o o 4 19 o o o 4 17 o o + 4 13 o o o 5 17 o o o 5 21 - o o 5 11 o o o 5 15 o o o 6 18 o o - 6 10 o o o 6 12 o o o 6 16 o + - 7 20 o - o 7 11 o o o 7 10 + - o 7 14 o o o 8 14 - o o 8 13 - o o 8 16 o o o 8 11 o o o 9 15 o o o 9 12 o o o 9 17 + o o 9 10 + o o 10 22 - + o 11 24 o o o 12 19 + o - 13 21 o o o 14 18 + - o 15 20 o o o 16 23 - o + 17 25 o o o 18 19 o o o 18 20 o o o 19 21 - o o 20 21 o o o 22 24 o o o 22 23 o o o 23 25 + o o 24 25 o o o " + }, + { + "local_env": "Pnma\nBr (4c) Br[Ba]Br.Br[Ba]Br.Br[Ba].Br[Ba].Br[Ba]\nBr (4c) Br[Ba]Br.Br[Ba]Br.Br[Ba]Br.Br[Ba].[Br].[Br]\nBa (4c) Br[Ba]Br.[Br].[Br].[Br].[Br].[Br].[Br].[Br]", + "composition": "Ba4Br8", + "cif_symmetrized": "data_BaBr2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.41\n_cell_length_b 5.07\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural BaBr2\n_chemical_formula_sum 'Ba4 Br8'\n_cell_volume 430.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.25 0.25 0.89 1.0\n Br Br1 4 0.02 0.25 0.17 1.0\n Br Br2 4 0.14 0.25 0.57 1.0\n", + "cif_p1": "data_BaBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 8.41\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBr2\n_chemical_formula_sum 'Ba4 Br8'\n_cell_volume 430.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.25 0.75 0.39 1.0\n Ba Ba9 1 0.75 0.25 0.61 1.0\n Ba Ba10 1 0.25 0.25 0.11 1.0\n Ba Ba11 1 0.75 0.75 0.89 1.0\n Br Br0 1 0.25 0.52 0.67 1.0\n Br Br1 1 0.75 0.48 0.33 1.0\n Br Br2 1 0.25 0.02 0.83 1.0\n Br Br3 1 0.75 0.98 0.17 1.0\n Br Br4 1 0.75 0.86 0.57 1.0\n Br Br5 1 0.25 0.14 0.43 1.0\n Br Br6 1 0.75 0.36 0.93 1.0\n Br Br7 1 0.25 0.64 0.07 1.0\n", + "zmatrix": "Ba\nBa 1 5.4\nBa 1 5.0 2 66\nBa 2 5.0 1 66 3 180\nBr 1 3.4 2 39 4 -56\nBr 2 3.4 1 39 3 56\nBr 2 3.9 5 76 4 110\nBr 1 3.9 6 76 3 -110\nBr 4 3.3 1 31 5 156\nBr 3 3.3 2 31 6 -156\nBr 2 3.3 4 41 7 -41\nBr 1 3.3 3 41 8 41", + "mbid": "mb-log-kvrh-01434", + "atom_sequences": "Ba Ba Ba Ba Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Ba Ba Ba Ba Br Br Br Br Br Br Br Br 5.07 8.41 10.09 90 90 90", + "crystal_text_llm": "5.1 8.4 10.1\n90 90 90\nBa\n0.25 0.75 0.39\nBa\n0.75 0.25 0.61\nBa\n0.25 0.25 0.11\nBa\n0.75 0.75 0.89\nBr\n0.25 0.52 0.67\nBr\n0.75 0.48 0.33\nBr\n0.25 0.02 0.83\nBr\n0.75 0.98 0.17\nBr\n0.75 0.86 0.57\nBr\n0.25 0.14 0.43\nBr\n0.75 0.36 0.93\nBr\n0.25 0.64 0.07", + "slices": "Ba Ba Ba Ba Br Br Br Br Br Br Br Br 0 5 - o o 0 5 o o o 0 7 - o o 0 7 o o o 0 8 - o o 0 8 o o o 0 11 o o o 0 4 o o o 0 9 o + o 1 9 o o o 1 9 + o o 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 8 o - o 1 5 o o o 1 10 o o o 2 7 - - o 2 7 o - o 2 10 - o - 2 10 o o - 2 5 - o o 2 5 o o o 2 6 o o - 2 9 o o o 2 11 o o o 3 4 o o o 3 4 + o o 3 11 o o + 3 11 + o + 3 6 o + o 3 6 + + o 3 10 o o o 3 8 o o o 3 7 o o + 4 5 - o o 4 5 o o o 4 10 - o o 4 10 o o o 4 8 - o o 4 8 o o o 4 9 o o o 4 11 o o + 5 9 o o o 5 9 + o o 5 11 o o o 5 11 + o o 5 10 o o - 5 8 o o o 6 8 - - o 6 8 o - o 6 7 - - + 6 7 o - + 6 10 - o o 6 10 o o o 6 11 o - + 6 9 o o o 7 11 o o o 7 11 + o o 7 9 o + o 7 9 + + o 7 8 o o o 7 10 o + - 8 9 o + o 8 9 + + o 10 11 o o + 10 11 + o + " + }, + { + "local_env": "P6/mmm\nBa (1a) [Ba]1[Au]234[Au@]56[Au@]74[Au@@]48[Au@]93[Au@@]32[Au@]26[Au@]65[Au@@]5%10[Au]%11%121[Au@@]15[Au@]78[Au@@]51[Au@@]%11([Au@@]1%12[Au@]32[Au@@]6%101)[Au@@]495\nAu (2c) [Ba]1[Au@]23[Ba][Au@@]45[Ba][Au@@]61[Au@@]17[Au@@]83[Au]391([Au@@]12[Au@@]63[Au@@]491)[Au@@]578\nAu (3g) [Ba]1[Au]234[Ba][Au]561[Au]1784[Au]43[Au]2[Au]274[Ba][Au]38([Au]5[Au]613)[Ba]2", + "composition": "Au5Ba", + "cif_symmetrized": "data_BaAu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural BaAu5\n_chemical_formula_sum 'Ba1 Au5'\n_cell_volume 139.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Au Au1 3 0.0 0.5 0.5 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_BaAu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAu5\n_chemical_formula_sum 'Ba1 Au5'\n_cell_volume 139.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.67 0.33 0.0 1.0\n Au Au2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n Au Au4 1 0.0 0.5 0.5 1.0\n Au Au5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ba\nAu 1 3.4\nAu 2 2.8 1 72\nAu 2 2.8 3 63 1 79\nAu 4 3.0 1 67 2 153\nAu 4 2.8 5 58 2 41", + "mbid": "mb-log-kvrh-01435", + "atom_sequences": "Ba Au Au Au Au Au", + "atom_sequences_plusplus": "Ba Au Au Au Au Au 5.95 5.95 4.54 90 90 120", + "crystal_text_llm": "5.9 5.9 4.5\n90 90 119\nBa\n0.00 0.00 0.00\nAu\n0.67 0.33 0.00\nAu\n0.50 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.50\nAu\n0.33 0.67 0.00", + "slices": "Ba Au Au Au Au Au 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P2_13\nAu (4a) [Au]1[Au][Be][Au]23([Be]1)[Be][Au][Au]1[Be][Au]([Be]3)([Au][Be]2)[Be]1\nBe (4a) [Be]1[Au@@]23[Be][Au]4567[Au@]81[Au@]12[Au@@]8([Au]2([Au]34([Be]2)[Be]5)([Be]1)[Be]7)[Be]6", + "composition": "Au4Be4", + "cif_symmetrized": "data_BeAu\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BeAu\n_chemical_formula_sum 'Be4 Au4'\n_cell_volume 105.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.15 0.35 0.65 1.0\n Au Au1 4 0.16 0.16 0.16 1.0\n", + "cif_p1": "data_BeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAu\n_chemical_formula_sum 'Be4 Au4'\n_cell_volume 105.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.15 0.35 0.65 1.0\n Be Be1 1 0.35 0.65 0.15 1.0\n Be Be2 1 0.65 0.15 0.35 1.0\n Be Be3 1 0.85 0.85 0.85 1.0\n Au Au4 1 0.84 0.66 0.34 1.0\n Au Au5 1 0.66 0.34 0.84 1.0\n Au Au6 1 0.34 0.84 0.66 1.0\n Au Au7 1 0.16 0.16 0.16 1.0\n", + "zmatrix": "Be\nBe 1 2.9\nBe 1 2.9 2 60\nBe 1 4.1 2 69 3 77\nAu 2 2.5 3 55 4 37\nAu 3 2.5 4 35 1 -58\nAu 1 2.5 2 55 4 37\nAu 1 2.5 2 55 3 -66", + "mbid": "mb-log-kvrh-01437", + "atom_sequences": "Be Be Be Be Au Au Au Au", + "atom_sequences_plusplus": "Be Be Be Be Au Au Au Au 4.72 4.72 4.72 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nBe\n0.15 0.35 0.65\nBe\n0.35 0.65 0.15\nBe\n0.65 0.15 0.35\nBe\n0.85 0.85 0.85\nAu\n0.84 0.66 0.34\nAu\n0.66 0.34 0.84\nAu\n0.34 0.84 0.66\nAu\n0.16 0.16 0.16", + "slices": "Be Be Be Be Au Au Au Au 0 2 - o o 0 2 o o o 0 5 - o o 0 5 o o o 0 3 - - o 0 3 - o o 0 4 - o o 0 7 o o o 0 7 o o + 0 6 o - o 0 6 o o o 0 1 o o o 0 1 o o + 1 7 o o o 1 7 o + o 1 6 o o - 1 6 o o o 1 3 - o - 1 3 o o - 1 4 - o o 1 4 o o o 1 5 o o - 1 2 o o o 1 2 o + o 2 6 o - o 2 7 o o o 2 7 + o o 2 4 o - o 2 4 o o o 2 3 o - - 2 3 o - o 2 5 o o - 2 5 o o o 3 6 o o o 3 6 + o o 3 5 o o o 3 5 o + o 3 4 o o o 3 4 o o + 3 7 + + + 4 5 o o - 4 5 o o o 4 6 o o o 4 6 + o o 4 7 + o o 4 7 + + o 5 6 o - o 5 6 o o o 5 7 o o + 5 7 + o + 6 7 o + o 6 7 o + + " + }, + { + "local_env": "Pm-3m\nRu (1a) [Sc]1234[Sc@]56[Ru@]71[Sc]1894[Ru@]43[Sc]3%10%11%12[Ru@@]25[Sc]25%133[Ru@@]36[Sc]671[Ru@]18[Sc]784%10[Ru]9%1126[Sc]5317[Ru@]%12%138\nSc (1b) [Sc@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Sc]2581[Ru]1458[Sc@]63[Ru]365[Sc@]%12%13[Ru@]53[Sc@@]%10%11[Ru]24([Sc@@]791)[Sc@]865", + "composition": "RuSc", + "cif_symmetrized": "data_ScRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScRu\n_chemical_formula_sum 'Sc1 Ru1'\n_cell_volume 33.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRu\n_chemical_formula_sum 'Sc1 Ru1'\n_cell_volume 33.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nRu 1 2.8", + "mbid": "mb-log-kvrh-01450", + "atom_sequences": "Sc Ru", + "atom_sequences_plusplus": "Sc Ru 3.21 3.21 3.21 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nSc\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Sc Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-62m\nRh (1b) [In]12[In]3[In]1[Rh]1423[In]2[In]1[In]42.[Nd].[Nd].[Nd]\nRh (2c) [In]12[Nd@@]34[Nd@@]51[Nd]167[Rh]89%102[Nd]24([Nd@]31[In]7%10)[Nd]568[In]92\nIn (3f) [In]12[In]3[Rh]451[In]1[Rh]623[Nd@@]23[Nd@@]74[Rh@@]42[Nd]287[Nd@]75[Nd@@]56[Rh]127[Nd]3485\nNd (3g) [In]1[Rh]2[In]3[In]4[Rh]1[Nd]1562[Rh]234[In]3[Rh]5[In]6[Rh]1[In]23", + "composition": "In3Nd3Rh3", + "cif_symmetrized": "data_NdInRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural NdInRh\n_chemical_formula_sum 'Nd3 In3 Rh3'\n_cell_volume 206.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.25 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_NdInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdInRh\n_chemical_formula_sum 'Nd3 In3 Rh3'\n_cell_volume 206.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.59 0.0 0.5 1.0\n Nd Nd7 1 0.41 0.41 0.5 1.0\n Nd Nd8 1 0.0 0.59 0.5 1.0\n In In3 1 0.25 0.0 0.0 1.0\n In In4 1 0.75 0.75 0.0 1.0\n In In5 1 0.0 0.25 0.0 1.0\n Rh Rh0 1 0.0 0.0 0.5 1.0\n Rh Rh1 1 0.33 0.67 0.0 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Nd\nNd 1 4.0\nNd 2 4.0 1 153\nIn 1 3.3 2 55 3 49\nIn 2 3.3 4 98 1 97\nIn 4 3.3 3 24 2 -159\nRh 6 2.8 4 54 2 -72\nRh 6 2.9 5 30 2 112\nRh 5 2.9 4 30 1 39", + "mbid": "mb-log-kvrh-01455", + "atom_sequences": "Nd Nd Nd In In In Rh Rh Rh", + "atom_sequences_plusplus": "Nd Nd Nd In In In Rh Rh Rh 7.64 7.64 4.08 90 90 120", + "crystal_text_llm": "7.6 7.6 4.1\n90 90 119\nNd\n0.59 0.00 0.50\nNd\n0.41 0.41 0.50\nNd\n0.00 0.59 0.50\nIn\n0.25 0.00 0.00\nIn\n0.75 0.75 0.00\nIn\n0.00 0.25 0.00\nRh\n0.00 0.00 0.50\nRh\n0.33 0.67 0.00\nRh\n0.67 0.33 0.00", + "slices": "Nd Nd Nd In In In Rh Rh Rh 0 7 o - o 0 7 o - + 0 8 o o o 0 8 o o + 0 3 o o o 0 3 o o + 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 0 6 + o o 1 5 o o o 1 5 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o o + 2 8 - o o 2 8 - o + 2 4 - o o 2 4 - o + 2 6 o + o 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 7 o o o 2 7 o o + 3 4 - - o 3 6 o o - 3 6 o o o 3 5 o o o 3 7 o - o 3 8 o o o 4 7 o o o 4 8 o o o 4 6 + + - 4 6 + + o 4 5 + + o 5 8 - o o 5 6 o o - 5 6 o o o 5 7 o o o " + }, + { + "local_env": "P2_13\nBa (4a) [Ba]1[Pt]2[Ba][Ge]1[Pt]1[Ba][Ge]([Ba]1)[Pt]1[Ba][Ge]2[Ba]1.[Ge][Ba][Pt]\nPt (4a) [Ge][Pt]([Ba])([Ge])[Ge]\nGe (4a) [Pt][Ge]([Pt])[Pt]", + "composition": "Ba4Ge4Pt4", + "cif_symmetrized": "data_BaGePt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.85\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BaGePt\n_chemical_formula_sum 'Ba4 Ge4 Pt4'\n_cell_volume 321.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.14 0.14 0.14 1.0\n Ge Ge1 4 0.16 0.34 0.66 1.0\n Pt Pt2 4 0.09 0.59 0.91 1.0\n", + "cif_p1": "data_BaGePt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.85\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGePt\n_chemical_formula_sum 'Ba4 Ge4 Pt4'\n_cell_volume 321.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.14 0.14 0.14 1.0\n Ba Ba5 1 0.64 0.36 0.86 1.0\n Ba Ba6 1 0.36 0.86 0.64 1.0\n Ba Ba7 1 0.86 0.64 0.36 1.0\n Ge Ge0 1 0.34 0.66 0.16 1.0\n Ge Ge1 1 0.16 0.34 0.66 1.0\n Ge Ge2 1 0.66 0.16 0.34 1.0\n Ge Ge3 1 0.84 0.84 0.84 1.0\n Pt Pt8 1 0.41 0.41 0.41 1.0\n Pt Pt9 1 0.09 0.59 0.91 1.0\n Pt Pt10 1 0.91 0.09 0.59 1.0\n Pt Pt11 1 0.59 0.91 0.09 1.0\n", + "zmatrix": "Ba\nBa 1 6.3\nBa 2 4.2 1 70\nBa 2 4.2 3 60 1 78\nGe 3 3.6 1 34 4 63\nGe 2 3.6 3 59 1 -36\nGe 4 3.6 1 34 2 63\nGe 2 3.6 3 54 4 65\nPt 5 2.5 6 31 7 -13\nPt 6 2.5 3 57 2 95\nPt 7 2.5 2 57 4 95\nPt 5 2.5 4 57 3 95", + "mbid": "mb-log-kvrh-01461", + "atom_sequences": "Ba Ba Ba Ba Ge Ge Ge Ge Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ge Ge Ge Ge Pt Pt Pt Pt 6.85 6.85 6.85 90 90 90", + "crystal_text_llm": "6.9 6.9 6.9\n90 90 90\nBa\n0.14 0.14 0.14\nBa\n0.64 0.36 0.86\nBa\n0.36 0.86 0.64\nBa\n0.86 0.64 0.36\nGe\n0.34 0.66 0.16\nGe\n0.16 0.34 0.66\nGe\n0.66 0.16 0.34\nGe\n0.84 0.84 0.84\nPt\n0.41 0.41 0.41\nPt\n0.09 0.59 0.91\nPt\n0.91 0.09 0.59\nPt\n0.59 0.91 0.09", + "slices": "Ba Ba Ba Ba Ge Ge Ge Ge Pt Pt Pt Pt 0 9 o - - 0 9 o o - 0 10 - o - 0 10 - o o 0 11 - - o 0 11 o - o 0 7 - - - 0 3 - - o 0 3 - o o 0 1 - o - 0 1 o o - 0 6 - o o 0 6 o o o 0 2 o - - 0 2 o - o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 0 8 o o o 1 5 o o o 1 5 + o o 1 2 o - o 1 2 o o o 1 11 o - + 1 11 o o + 1 8 o o o 1 8 o o + 1 4 o o + 1 9 o o o 1 9 + o o 1 10 o o o 1 6 o o o 1 6 o o + 1 7 o - o 1 7 o o o 1 3 o o o 1 3 o o + 2 4 o o o 2 4 o o + 2 3 - o o 2 3 o o o 2 9 o o o 2 5 o o o 2 5 o + o 2 7 - o o 2 7 o o o 2 10 - + o 2 10 o + o 2 8 o o o 2 8 o + o 2 6 o + o 2 11 o o o 2 11 o o + 3 6 o o o 3 6 o + o 3 8 o o o 3 8 + o o 3 11 o o o 3 4 o o o 3 4 + o o 3 7 o o - 3 7 o o o 3 9 + o - 3 9 + o o 3 5 + o o 3 10 o o o 3 10 o + o 4 9 o o - 4 8 o o o 4 11 o o o 5 10 - o o 5 9 o o o 5 8 o o o 6 11 o - o 6 8 o o o 6 10 o o o 7 11 o o + 7 9 + o o 7 10 o + o " + }, + { + "local_env": "Cmcm\nTa (2c) [N][Ta]([N])([N])([N])([N])[N]\nN (2c) [Ta][N]([Ta])([Ta])[Ta]\nTa (4f) [N][Ta]([N])([N])([N])([N])[N]\nN (4f) [N][Ta]N([Ta])[Ta]\nN (4f) [Ta][N]([Ta])([Ta])[Ta]", + "composition": "N10Ta6", + "cif_symmetrized": "data_Ta3N5\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.9\n_cell_length_b 10.33\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta12 N20'\n_cell_volume 417.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 8 0.0 0.13 0.56 1.0\n Ta Ta1 4 0.0 0.2 0.25 1.0\n N N2 8 0.0 0.05 0.12 1.0\n N N3 8 0.0 0.31 0.07 1.0\n N N4 4 0.0 0.24 0.75 1.0\n", + "cif_p1": "data_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 5.52\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta6 N10'\n_cell_volume 208.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.8 0.61 0.75 1.0\n Ta Ta1 1 0.13 0.27 0.94 1.0\n Ta Ta2 1 0.87 0.73 0.06 1.0\n Ta Ta3 1 0.87 0.73 0.44 1.0\n Ta Ta4 1 0.2 0.39 0.25 1.0\n Ta Ta5 1 0.13 0.27 0.56 1.0\n N N6 1 0.95 0.91 0.88 1.0\n N N7 1 0.31 0.62 0.07 1.0\n N N8 1 0.69 0.38 0.93 1.0\n N N9 1 0.31 0.62 0.43 1.0\n N N10 1 0.76 0.53 0.25 1.0\n N N11 1 0.69 0.38 0.57 1.0\n N N12 1 0.95 0.91 0.62 1.0\n N N13 1 0.05 0.09 0.38 1.0\n N N14 1 0.24 0.47 0.75 1.0\n N N15 1 0.05 0.09 0.12 1.0\n", + "zmatrix": "Ta\nTa 1 3.3\nTa 1 7.2 2 130\nTa 1 3.3 3 6 2 -129\nTa 3 3.3 4 53 1 48\nTa 5 3.3 1 31 4 -180\nN 1 2.1 2 90 4 134\nN 3 2.0 5 40 4 -139\nN 2 2.0 1 40 7 -75\nN 4 2.0 5 40 6 -51\nN 5 2.1 3 43 4 -35\nN 6 2.0 1 40 4 51\nN 4 2.1 1 37 7 0\nN 6 2.1 5 37 10 -180\nN 1 2.1 6 43 2 -35\nN 5 2.1 14 82 8 0", + "mbid": "mb-log-kvrh-01463", + "atom_sequences": "Ta Ta Ta Ta Ta Ta N N N N N N N N N N", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ta Ta N N N N N N N N N N 3.9 5.52 10.36 90 90 110", + "crystal_text_llm": "3.9 5.5 10.4\n90 90 110\nTa\n0.80 0.61 0.75\nTa\n0.13 0.27 0.94\nTa\n0.87 0.73 0.06\nTa\n0.87 0.73 0.44\nTa\n0.20 0.39 0.25\nTa\n0.13 0.27 0.56\nN\n0.95 0.91 0.88\nN\n0.31 0.62 0.07\nN\n0.69 0.38 0.93\nN\n0.31 0.62 0.43\nN\n0.76 0.53 0.25\nN\n0.69 0.38 0.57\nN\n0.95 0.91 0.62\nN\n0.05 0.09 0.38\nN\n0.24 0.47 0.75\nN\n0.05 0.09 0.12", + "slices": "Ta Ta Ta Ta Ta Ta N N N N N N N N N N 0 14 o o o 0 14 + o o 0 11 o o o 0 8 o o o 0 12 o o o 0 6 o o o 1 8 - o o 1 8 o o o 1 6 - - o 1 15 o o + 1 14 o o o 1 7 o o + 2 7 o o o 2 7 + o o 2 15 + + o 2 8 o o - 2 10 o o o 2 6 o o - 3 9 o o o 3 9 + o o 3 13 + + o 3 10 o o o 3 11 o o o 3 12 o o o 4 10 - o o 4 10 o o o 4 15 o o o 4 13 o o o 4 7 o o o 4 9 o o o 5 11 - o o 5 11 o o o 5 13 o o o 5 12 - - o 5 9 o o o 5 14 o o o " + }, + { + "local_env": "P6_3mc\nDy (2a) [Au]12[Ge@]34[Dy]5672[Ge@@]21[Dy]184([Ge@]7([Au]35)[Au]62)[Au@]23[Ge]4[Au@@]58[Dy]6734[Au@@]1([Ge]26)[Ge]57\nGe (2b) [Au]12[Dy@]34[Dy]5[Au]673[Dy]382[Au]29([Dy@]%101[Au]45([Dy]2%10)[Ge@]789)[Dy]63\nAu (2b) [Dy]12[Dy]3[Ge]4[Dy@@]56[Ge@@]71[Au]1835[Ge@]32[Dy]2[Dy]413[Ge@@]82[Dy]67", + "composition": "Au2Dy2Ge2", + "cif_symmetrized": "data_DyGeAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural DyGeAu\n_chemical_formula_sum 'Dy2 Ge2 Au2'\n_cell_volume 127.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.34 1.0\n Ge Ge1 2 0.33 0.67 0.55 1.0\n Au Au2 2 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_DyGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGeAu\n_chemical_formula_sum 'Dy2 Ge2 Au2'\n_cell_volume 127.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.84 1.0\n Dy Dy3 1 0.0 0.0 0.34 1.0\n Ge Ge0 1 0.67 0.33 0.05 1.0\n Ge Ge1 1 0.33 0.67 0.55 1.0\n Au Au4 1 0.67 0.33 0.63 1.0\n Au Au5 1 0.33 0.67 0.13 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nGe 2 3.4 1 130\nGe 2 3.0 1 59 3 -60\nAu 4 2.7 1 59 2 -81\nAu 3 2.7 2 59 4 -51", + "mbid": "mb-log-kvrh-01464", + "atom_sequences": "Dy Dy Ge Ge Au Au", + "atom_sequences_plusplus": "Dy Dy Ge Ge Au Au 4.48 4.48 7.33 90 90 120", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 120\nDy\n0.00 0.00 0.84\nDy\n0.00 0.00 0.34\nGe\n0.67 0.33 0.05\nGe\n0.33 0.67 0.55\nAu\n0.67 0.33 0.63\nAu\n0.33 0.67 0.13", + "slices": "Dy Dy Ge Ge Au Au 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 4 - o o 0 4 - - o 0 4 o o o 0 2 - o + 0 2 - - + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o - 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o o " + }, + { + "local_env": "Cmcm\nAl (2a) [Al]1[Y]2345[Al][Y]6781[Al]14[Y]45([Al]2)([Al]3)[Al][Y]81([Al]6)([Al]7)[Al]4\nNi (2c) [Al][Ni]1234[Al@]56[Al@]72[Al]283[Al@]31[Al]1[Al]945[Y]672[Y]8319\nAl (2c) [Al][Y]([Al][Ni]12([Al][Al]2)[Al][Al]1)([Al])([Al])[Al]\nY (2c) [Al][Y]1234[Al]5[Ni]674[Al]1[Al]147[Al]2[Ni]24[Al]3[Al]5612.[Al].[Al].[Al].[Al].[Al].[Al]\nAl (4f) [Al]1[Y]234[Y]561[Ni]173[Al]384[Ni]49([Al]2)[Al]2%1073[Al]361[Y]184[Ni]23([Al]5)[Al]9%101", + "composition": "Al8Ni2Y2", + "cif_symmetrized": "data_YAl4Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.06\n_cell_length_b 15.44\n_cell_length_c 6.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YAl4Ni\n_chemical_formula_sum 'Y4 Al16 Ni4'\n_cell_volume 415.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.38 0.25 1.0\n Al Al1 8 0.0 0.19 0.05 1.0\n Al Al2 4 0.0 0.0 0.0 1.0\n Al Al3 4 0.0 0.42 0.75 1.0\n Ni Ni4 4 0.0 0.27 0.75 1.0\n", + "cif_p1": "data_YAl4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 6.63\n_cell_length_c 7.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl4Ni\n_chemical_formula_sum 'Y2 Al8 Ni2'\n_cell_volume 207.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y10 1 0.38 0.75 0.77 1.0\n Y Y11 1 0.62 0.25 0.23 1.0\n Al Al0 1 0.81 0.05 0.62 1.0\n Al Al1 1 0.19 0.95 0.38 1.0\n Al Al2 1 0.19 0.55 0.38 1.0\n Al Al3 1 0.81 0.45 0.62 1.0\n Al Al4 1 0.0 0.5 0.0 1.0\n Al Al5 1 0.0 0.0 0.0 1.0\n Al Al6 1 0.42 0.25 0.85 1.0\n Al Al7 1 0.58 0.75 0.15 1.0\n Ni Ni8 1 0.27 0.25 0.55 1.0\n Ni Ni9 1 0.73 0.75 0.45 1.0\n", + "zmatrix": "Y\nY 1 5.7\nAl 2 3.3 1 64\nAl 1 3.3 2 64 3 -180\nAl 4 2.6 2 27 1 -55\nAl 3 2.6 5 40 1 -42\nAl 5 2.9 2 64 4 76\nAl 2 3.2 7 63 5 121\nAl 6 3.0 3 64 1 12\nAl 7 2.9 4 46 5 -99\nNi 9 2.3 5 29 3 -46\nNi 10 2.3 6 29 4 46", + "mbid": "mb-log-kvrh-01483", + "atom_sequences": "Y Y Al Al Al Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Y Y Al Al Al Al Al Al Al Al Ni Ni 4.06 6.63 7.98 90 104 90", + "crystal_text_llm": "4.1 6.6 8.0\n90 104 90\nY\n0.38 0.75 0.77\nY\n0.62 0.25 0.23\nAl\n0.81 0.05 0.62\nAl\n0.19 0.95 0.38\nAl\n0.19 0.55 0.38\nAl\n0.81 0.45 0.62\nAl\n0.00 0.50 0.00\nAl\n0.00 0.00 0.00\nAl\n0.42 0.25 0.85\nAl\n0.58 0.75 0.15\nNi\n0.27 0.25 0.55\nNi\n0.73 0.75 0.45", + "slices": "Y Y Al Al Al Al Al Al Al Al Ni Ni 0 4 o o o 0 5 - o o 0 5 o o o 0 6 o o + 0 6 + o + 0 3 o o o 0 2 - + o 0 2 o + o 0 11 - o o 0 11 o o o 0 7 o + + 0 7 + + + 0 8 o o o 0 8 o + o 0 9 o o + 1 7 o o o 1 7 + o o 1 9 o - o 1 9 o o o 1 3 o - o 1 3 + - o 1 6 o o o 1 6 + o o 1 8 o o - 1 10 o o o 1 10 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 5 o o o 2 11 o - o 2 3 o - o 2 3 + - o 2 10 o o o 2 10 + o o 2 8 o o o 2 8 + o o 2 7 + o + 2 5 o o o 3 9 - o o 3 9 o o o 3 11 - o o 3 11 o o o 3 7 o + o 3 4 o o o 3 10 o + o 4 6 o o o 4 5 - o o 4 5 o o o 4 9 - o o 4 9 o o o 4 11 - o o 4 11 o o o 4 10 o o o 5 10 o o o 5 10 + o o 5 8 o o o 5 8 + o o 5 11 o o o 5 6 + o + 6 8 - o - 6 8 o o - 6 9 - o o 6 9 o o o 6 7 o o o 6 7 o + o 7 9 - - o 7 9 o - o 7 8 - o - 7 8 o o - 8 10 o o o 9 11 o o o " + }, + { + "local_env": "P-62m\nAu (1b) [In]12[Dy]34[In]5[Dy]61[In]1[Au]7825[In]3[Dy]1([In]47)[In]68\nAu (2c) [In]12[Dy@@]34[Dy@@]51[Dy]167[Au]89%102[Dy]24([Dy@]31[In]7%10)[Dy]568[In]92\nIn (3f) [In]12[Au]345[In]6[Au]781[In]3[Dy]137[Au]792[Dy@@]51[Dy]127[Dy@@]54[Dy]468[Dy]391[Au@@]254\nDy (3g) [In]1[Au]2[In][Au]345[Dy]672([Au]1[In]3)[In]([Au]6[In]5)[Au]7[In]4", + "composition": "Au3Dy3In3", + "cif_symmetrized": "data_DyInAu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural DyInAu\n_chemical_formula_sum 'Dy3 In3 Au3'\n_cell_volume 209.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n Au Au3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_DyInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyInAu\n_chemical_formula_sum 'Dy3 In3 Au3'\n_cell_volume 209.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.59 0.0 0.5 1.0\n Dy Dy4 1 0.41 0.41 0.5 1.0\n Dy Dy5 1 0.0 0.59 0.5 1.0\n In In0 1 0.74 0.74 0.0 1.0\n In In1 1 0.0 0.26 0.0 1.0\n In In2 1 0.26 0.0 0.0 1.0\n Au Au6 1 0.33 0.67 0.0 1.0\n Au Au7 1 0.67 0.33 0.0 1.0\n Au Au8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 4.1\nDy 2 4.1 1 156\nIn 2 3.3 3 99 1 141\nIn 3 3.3 2 54 4 92\nIn 1 3.3 2 54 5 10\nAu 4 2.9 5 30 2 -114\nAu 6 2.9 4 30 1 -38\nAu 6 2.8 5 52 2 73", + "mbid": "mb-log-kvrh-01488", + "atom_sequences": "Dy Dy Dy In In In Au Au Au", + "atom_sequences_plusplus": "Dy Dy Dy In In In Au Au Au 7.73 7.73 4.05 90 90 120", + "crystal_text_llm": "7.7 7.7 4.0\n90 90 119\nDy\n0.59 0.00 0.50\nDy\n0.41 0.41 0.50\nDy\n0.00 0.59 0.50\nIn\n0.74 0.74 0.00\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nAu\n0.33 0.67 0.00\nAu\n0.67 0.33 0.00\nAu\n0.00 0.00 0.50", + "slices": "Dy Dy Dy In In In Au Au Au 0 6 o - o 0 6 o - + 0 5 o o o 0 5 o o + 0 7 o o o 0 7 o o + 0 3 o - o 0 3 o - + 0 4 + o o 0 4 + o + 0 8 + o o 1 4 o o o 1 4 o o + 1 8 o o o 1 6 o o o 1 6 o o + 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o o + 1 3 o o o 1 3 o o + 2 7 - o o 2 7 - o + 2 3 - o o 2 3 - o + 2 8 o + o 2 4 o o o 2 4 o o + 2 5 o + o 2 5 o + + 2 6 o o o 2 6 o o + 3 6 o o o 3 7 o o o 3 8 + + - 3 8 + + o 3 5 + + o 3 4 + + o 4 7 - o o 4 8 o o - 4 8 o o o 4 5 o o o 4 6 o o o 5 8 o o - 5 8 o o o 5 6 o - o 5 7 o o o " + }, + { + "local_env": "P4/nmm\nTi (2a) [Y]1234[Y]567[Si]893[Ti]3%101[Ti]1%11%129[Si]945[Ti@]42[Si]23%11[Y]35%10[Ti]681[Si]1%125[Ti@@]79[Y]4231\nY (2c) [Ti@]123[Si@]45[Ti@@]63[Ti]378[Ti@]92[Si@@]21[Y]1%1053[Si@@]79[Y@@]35[Y@@]72[Y@@]24[Y@]3([Si@]681)[Si]%10572\nSi (2c) [Y]123[Y]4567[Y]892[Y]2%10%111[Y]134[Ti]345[Ti]568[Si]6723[Ti]%1014[Ti]9%1156", + "composition": "Si2Ti2Y2", + "cif_symmetrized": "data_YTiSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural YTiSi\n_chemical_formula_sum 'Y2 Ti2 Si2'\n_cell_volume 123.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.5 0.34 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.76 1.0\n", + "cif_p1": "data_YTiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiSi\n_chemical_formula_sum 'Y2 Ti2 Si2'\n_cell_volume 123.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.75 0.75 0.34 1.0\n Y Y5 1 0.25 0.25 0.66 1.0\n Ti Ti2 1 0.75 0.25 0.0 1.0\n Ti Ti3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.76 1.0\n Si Si1 1 0.25 0.25 0.24 1.0\n", + "zmatrix": "Y\nY 1 3.7\nTi 1 3.3 2 100\nTi 3 2.9 1 64 2 95\nSi 2 3.0 1 56 3 154\nSi 3 2.7 4 58 1 67", + "mbid": "mb-log-kvrh-01489", + "atom_sequences": "Y Y Ti Ti Si Si", + "atom_sequences_plusplus": "Y Y Ti Ti Si Si 4.04 4.04 7.6 90 90 90", + "crystal_text_llm": "4.0 4.0 7.6\n90 90 90\nY\n0.75 0.75 0.34\nY\n0.25 0.25 0.66\nTi\n0.75 0.25 0.00\nTi\n0.25 0.75 0.00\nSi\n0.75 0.75 0.76\nSi\n0.25 0.25 0.24", + "slices": "Y Y Ti Ti Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "I4/mmm\nBi (2c) [Bi]1[Ba][Bi]([Ba]1)[Bi]1[Bi]2[Ba][Bi]1[Ba]2\nCd (2d) [Cd]1[Bi]2[Cd][Bi]3[Cd@@]42[Bi]1[Cd][Bi]4[Cd]3.[Ba].[Ba].[Ba].[Ba]\nBa (2e) [Cd]1[Bi][Cd][Bi]2[Cd][Bi]([Cd][Bi]1)[Ba]2.[Bi]1[Bi][Bi][Bi]1\nBi (2e) [Cd][Bi]([Cd])[Cd].[Cd].[Ba].[Ba].[Ba].[Ba]", + "composition": "Ba2Bi4Cd2", + "cif_symmetrized": "data_BaCdBi2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 24.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BaCdBi2\n_chemical_formula_sum 'Ba4 Cd4 Bi8'\n_cell_volume 559.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.12 1.0\n Cd Cd1 4 0.0 0.5 0.25 1.0\n Bi Bi2 4 0.0 0.0 0.33 1.0\n Bi Bi3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_BaCdBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 12.74\n_cell_angle_alpha 100.79\n_cell_angle_beta 100.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdBi2\n_chemical_formula_sum 'Ba2 Cd2 Bi4'\n_cell_volume 279.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.88 0.88 0.77 1.0\n Ba Ba3 1 0.12 0.12 0.23 1.0\n Cd Cd0 1 0.25 0.75 0.5 1.0\n Cd Cd1 1 0.75 0.25 0.5 1.0\n Bi Bi4 1 0.0 0.5 0.0 1.0\n Bi Bi5 1 0.67 0.67 0.34 1.0\n Bi Bi6 1 0.5 0.0 0.0 1.0\n Bi Bi7 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Ba\nBa 1 7.4\nCd 2 4.1 1 24\nCd 3 3.4 1 66 2 0\nBi 2 3.7 3 104 4 -129\nBi 4 3.1 3 57 2 68\nBi 5 3.4 2 63 6 86\nBi 3 3.1 4 57 1 -68", + "mbid": "mb-log-kvrh-01491", + "atom_sequences": "Ba Ba Cd Cd Bi Bi Bi Bi", + "atom_sequences_plusplus": "Ba Ba Cd Cd Bi Bi Bi Bi 4.77 4.77 12.74 100 100 90", + "crystal_text_llm": "4.8 4.8 12.7\n100 100 90\nBa\n0.88 0.88 0.77\nBa\n0.12 0.12 0.23\nCd\n0.25 0.75 0.50\nCd\n0.75 0.25 0.50\nBi\n0.00 0.50 0.00\nBi\n0.67 0.67 0.34\nBi\n0.50 0.00 0.00\nBi\n0.33 0.33 0.66", + "slices": "Ba Ba Cd Cd Bi Bi Bi Bi 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 + o o 0 6 o + + 0 6 + + + 0 4 + o + 0 4 + + + 1 4 o - o 1 4 o o o 1 6 - o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 2 5 - o o 2 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 7 o o o 3 7 + o o 4 6 - o o 4 6 - + o 4 6 o o o 4 6 o + o " + }, + { + "local_env": "I4mm\nSn (1a) [Pt][Sn@]12[Sn]3[Ba][Sn][Ba][Sn]1[Ba][Sn]2[Ba]3\nBa (1a) [Sn]1=[Pt]2[Sn][Pt]3[Sn][Pt]4[Sn][Pt]1=[Sn]1[Sn]5=[Sn]2[Sn]2[Sn@@]63[Ba][Sn@@]34[Sn]1[Pt@@]52[Sn]63\nPt (1a) [Sn][Pt]([Sn])([Sn])([Sn])[Sn]\nSn (2b) [Ba]1[Sn]2[Pt]3[Sn]4[Ba][Sn@]56[Ba][Sn@@]71[Sn@]12[Sn@]3([Pt]57)[Sn@]46[Ba]1", + "composition": "BaPtSn3", + "cif_symmetrized": "data_BaSn3Pt\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 11.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural BaSn3Pt\n_chemical_formula_sum 'Ba2 Sn6 Pt2'\n_cell_volume 279.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Sn Sn1 4 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.42 1.0\n Pt Pt3 2 0.0 0.0 0.65 1.0\n", + "cif_p1": "data_BaSn3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 6.65\n_cell_angle_alpha 111.96\n_cell_angle_beta 111.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSn3Pt\n_chemical_formula_sum 'Ba1 Sn3 Pt1'\n_cell_volume 139.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.75 0.25 0.51 1.0\n Sn Sn1 1 0.25 0.75 0.51 1.0\n Sn Sn2 1 0.42 0.42 0.83 1.0\n Pt Pt4 1 0.65 0.65 0.31 1.0\n", + "zmatrix": "Ba\nSn 1 3.8\nSn 2 3.5 1 62\nSn 3 3.1 2 55 1 105\nPt 2 2.7 3 50 1 89", + "mbid": "mb-log-kvrh-01494", + "atom_sequences": "Ba Sn Sn Sn Pt", + "atom_sequences_plusplus": "Ba Sn Sn Sn Pt 4.97 4.97 6.65 111 111 90", + "crystal_text_llm": "5.0 5.0 6.7\n111 111 90\nBa\n0.00 0.00 0.00\nSn\n0.75 0.25 0.51\nSn\n0.25 0.75 0.51\nSn\n0.42 0.42 0.83\nPt\n0.65 0.65 0.31", + "slices": "Ba Sn Sn Sn Pt 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 o - o 1 4 o o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P2_1/m\nGe (2e) [Ge][Ge]1([Ge])[Sr][Sr]1.[Sr][Sr]\nN (2e) [Ge][N]([Sr])([Sr])[Sr]\nN (2e) [Ge][N][Sr]\nSr (2e) [Ge][N][Sr][N][Ge].[Ge].[Ge].[Ge]\nGe (2e) [N][Ge][N]\nSr (2e) [N][Sr][N].[N].[N].[N].[Ge]\nSr (2e) [N][Sr][N][Ge].[N][Ge].[Ge].[Ge]", + "composition": "Ge4N4Sr6", + "cif_symmetrized": "data_Sr3(GeN)2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 9.1\n_cell_length_b 3.91\n_cell_length_c 9.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Sr3(GeN)2\n_chemical_formula_sum 'Sr6 Ge4 N4'\n_cell_volume 318.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.12 0.75 0.35 1.0\n Sr Sr1 2 0.32 0.75 0.94 1.0\n Sr Sr2 2 0.48 0.25 0.33 1.0\n Ge Ge3 2 0.09 0.25 0.06 1.0\n Ge Ge4 2 0.24 0.25 0.65 1.0\n N N5 2 0.32 0.25 0.49 1.0\n N N6 2 0.43 0.25 0.83 1.0\n", + "cif_p1": "data_Sr3(GeN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 9.1\n_cell_length_c 9.7\n_cell_angle_alpha 112.56\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(GeN)2\n_chemical_formula_sum 'Sr6 Ge4 N4'\n_cell_volume 318.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.25 0.12 0.35 1.0\n Sr Sr9 1 0.75 0.88 0.65 1.0\n Sr Sr10 1 0.25 0.52 0.67 1.0\n Sr Sr11 1 0.75 0.48 0.33 1.0\n Sr Sr12 1 0.25 0.32 0.94 1.0\n Sr Sr13 1 0.75 0.68 0.06 1.0\n Ge Ge4 1 0.25 0.91 0.94 1.0\n Ge Ge5 1 0.75 0.09 0.06 1.0\n Ge Ge6 1 0.75 0.24 0.65 1.0\n Ge Ge7 1 0.25 0.76 0.35 1.0\n N N0 1 0.25 0.57 0.17 1.0\n N N1 1 0.75 0.43 0.83 1.0\n N N2 1 0.25 0.68 0.51 1.0\n N N3 1 0.75 0.32 0.49 1.0\n", + "zmatrix": "Sr\nSr 1 6.7\nSr 1 3.8 2 30\nSr 3 3.7 2 59 1 0\nSr 3 3.8 1 90 4 -144\nSr 4 3.8 2 90 3 144\nGe 2 3.4 3 58 5 -58\nGe 1 3.4 4 58 6 58\nGe 3 3.1 5 56 1 -49\nGe 4 3.1 6 56 2 49\nN 10 1.9 6 54 4 -67\nN 9 1.9 5 54 3 67\nN 10 1.9 3 8 2 -44\nN 9 1.9 4 8 1 44", + "mbid": "mb-log-kvrh-01500", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Ge Ge Ge Ge N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Ge Ge Ge Ge N N N N 3.91 9.1 9.7 112 90 90", + "crystal_text_llm": "3.9 9.1 9.7\n112 90 90\nSr\n0.25 0.12 0.35\nSr\n0.75 0.88 0.65\nSr\n0.25 0.52 0.67\nSr\n0.75 0.48 0.33\nSr\n0.25 0.32 0.94\nSr\n0.75 0.68 0.06\nGe\n0.25 0.91 0.94\nGe\n0.75 0.09 0.06\nGe\n0.75 0.24 0.65\nGe\n0.25 0.76 0.35\nN\n0.25 0.57 0.17\nN\n0.75 0.43 0.83\nN\n0.25 0.68 0.51\nN\n0.75 0.32 0.49", + "slices": "Sr Sr Sr Sr Sr Sr Ge Ge Ge Ge N N N N 0 13 - o o 0 13 o o o 0 8 - o o 0 8 o o o 0 9 o - o 1 12 o o o 1 12 + o o 1 9 o o o 1 9 + o o 1 8 o + o 2 13 - o o 2 13 o o o 2 11 - o o 2 11 o o o 2 8 - o o 2 8 o o o 2 12 o o o 3 10 o o o 3 10 + o o 3 9 o o o 3 9 + o o 3 12 o o o 3 12 + o o 3 13 o o o 4 11 - o o 4 11 o o o 4 10 o o + 5 10 o o o 5 10 + o o 5 11 o o - 6 7 - + + 6 7 o + + 8 13 o o o 8 11 o o o 9 10 o o o 9 12 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Y]1[Zn]2345[Zn]6789[Zn]%10%11%121[Zn]1%138[Zn]837[Zn]374[Zn]4%14%138[Zn]8%121[Zn]1%12%13[Zn]%15%16%11[Zn]%119%10[Zn]926[Zn]265[Zn]5%15%119[Zn]9%106[Zn]632[Zn]274[Zn]%148%12[Zn]%13%1062[Zn]1%1659\nZn (4f) [Y]1234[Zn]56[Zn]7892[Zn]21[Zn]1%10%113[Zn]3%1245[Zn]4591[Zn]1967[Zn]6824[Zn]2%10[Zn]4%1135[Zn]%121[Y]9624\nZn (4i) [Zn]12[Zn]3456[Zn]7892[Zn]2%103[Zn]3%1157[Zn@@]59[Zn@@]79[Zn]%12%131[Zn]1%1447[Zn]46%12[Zn@@]6%13[Zn@@]82[Zn]%1046[Y@]%11%14[Zn]3591\nZn (4j) [Zn]12[Zn]3[Zn]4567[Zn]89%103[Zn]3[Zn]%11%12%131[Zn]1%14%152[Zn]2%16%11[Y]83%12[Zn]7%10([Zn]49%1312)[Y]6%15%16[Zn]5%14", + "composition": "YZn12", + "cif_symmetrized": "data_YZn12\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural YZn12\n_chemical_formula_sum 'Y2 Zn24'\n_cell_volume 412.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Zn Zn1 8 0.0 0.22 0.5 1.0\n Zn Zn2 8 0.0 0.35 0.0 1.0\n Zn Zn3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_YZn12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 81.64\n_cell_angle_beta 67.59\n_cell_angle_gamma 67.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn12\n_chemical_formula_sum 'Y1 Zn12'\n_cell_volume 206.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.72 0.78 0.78 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.0 0.5 0.0 1.0\n Zn Zn3 1 0.5 0.5 0.0 1.0\n Zn Zn4 1 0.0 0.0 0.5 1.0\n Zn Zn5 1 0.35 0.65 0.65 1.0\n Zn Zn6 1 0.0 0.35 0.65 1.0\n Zn Zn7 1 0.0 0.65 0.35 1.0\n Zn Zn8 1 0.65 0.35 0.35 1.0\n Zn Zn9 1 0.28 0.22 0.22 1.0\n Zn Zn10 1 0.5 0.78 0.22 1.0\n Zn Zn11 1 0.5 0.22 0.78 1.0\n", + "zmatrix": "Y\nZn 1 10.5\nZn 1 5.0 2 29\nZn 1 3.4 3 73 2 2\nZn 4 2.6 3 60 1 -135\nZn 3 2.6 1 39 4 105\nZn 2 2.9 3 32 5 54\nZn 3 2.7 6 62 7 10\nZn 8 2.6 5 36 4 -65\nZn 7 2.6 3 36 5 -36\nZn 4 2.6 6 31 3 13\nZn 5 2.6 7 39 10 -128\nZn 3 2.6 10 64 7 -33", + "mbid": "mb-log-kvrh-01502", + "atom_sequences": "Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 5.2 6.82 6.82 81 67 67", + "crystal_text_llm": "5.2 6.8 6.8\n81 67 67\nY\n0.00 0.00 0.00\nZn\n0.72 0.78 0.78\nZn\n0.50 0.00 0.50\nZn\n0.00 0.50 0.00\nZn\n0.50 0.50 0.00\nZn\n0.00 0.00 0.50\nZn\n0.35 0.65 0.65\nZn\n0.00 0.35 0.65\nZn\n0.00 0.65 0.35\nZn\n0.65 0.35 0.35\nZn\n0.28 0.22 0.22\nZn\n0.50 0.78 0.22\nZn\n0.50 0.22 0.78", + "slices": "Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 3 o - o 0 3 o o o 0 1 - - - 0 1 o - - 0 11 - - o 0 11 o - o 0 8 o - o 0 12 - o - 0 12 o o - 0 4 - o o 0 4 o - o 0 10 - o o 0 10 o o o 0 9 - o o 0 2 - o o 0 2 o o - 0 6 o - - 0 5 o o - 0 5 o o o 0 7 o o - 1 6 o o o 1 6 + o o 1 4 o o + 1 2 o + o 1 11 o o + 1 8 + o o 1 7 + o o 1 3 + o + 1 5 + + o 1 12 o + o 2 11 o - o 2 6 o - o 2 10 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 8 + - o 2 9 o o o 2 12 o o o 3 7 o o - 3 9 - o o 3 4 - o o 3 4 o o o 3 11 - o o 3 12 o o - 3 10 o o o 3 6 o o - 3 8 o o o 4 12 o o - 4 10 o o o 4 6 o o - 4 8 o o o 4 7 + o - 4 9 o o o 4 11 o o o 5 8 o - o 5 9 - o o 5 12 - o o 5 11 o - o 5 6 o - o 5 10 o o o 5 7 o o o 6 7 o o o 6 7 + o o 6 12 o o o 6 8 o o o 6 8 + o o 6 9 o o o 6 11 o o o 7 12 - o o 7 12 o o o 7 9 - o o 7 9 o o o 7 10 o o o 7 8 o o o 8 9 - o o 8 9 o o o 8 11 - o o 8 11 o o o 8 10 o o o 9 10 o o o 9 10 + o o 9 12 o o o 9 11 o o o 10 11 o - o 10 12 o o - " + }, + { + "local_env": "I4/mcm\nRb (2a) [Rb][Rb].[Rb][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[Rb][Rb].[Rb][Rb]", + "composition": "In2Rb2Te4", + "cif_symmetrized": "data_RbInTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 9.04\n_cell_length_b 9.04\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural RbInTe2\n_chemical_formula_sum 'Rb4 In4 Te8'\n_cell_volume 614.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.17 0.33 0.5 1.0\n", + "cif_p1": "data_RbInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.42\n_cell_length_b 7.42\n_cell_length_c 7.42\n_cell_angle_alpha 104.9\n_cell_angle_beta 104.9\n_cell_angle_gamma 119.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInTe2\n_chemical_formula_sum 'Rb2 In2 Te4'\n_cell_volume 307.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.75 0.75 0.0 1.0\n Rb Rb1 1 0.25 0.25 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.33 0.17 0.5 1.0\n Te Te5 1 0.17 0.67 0.84 1.0\n Te Te6 1 0.83 0.33 0.16 1.0\n Te Te7 1 0.67 0.83 0.5 1.0\n", + "zmatrix": "Rb\nRb 1 3.8\nIn 2 4.5 1 90\nIn 2 4.5 1 90 3 90\nTe 3 2.9 2 58 4 51\nTe 4 2.9 5 75 2 164\nTe 3 2.9 1 34 2 107\nTe 4 2.9 2 58 1 -39", + "mbid": "mb-log-kvrh-01521", + "atom_sequences": "Rb Rb In In Te Te Te Te", + "atom_sequences_plusplus": "Rb Rb In In Te Te Te Te 7.42 7.42 7.42 104 104 119", + "crystal_text_llm": "7.4 7.4 7.4\n104 104 119\nRb\n0.75 0.75 0.00\nRb\n0.25 0.25 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.33 0.17 0.50\nTe\n0.17 0.67 0.84\nTe\n0.83 0.33 0.16\nTe\n0.67 0.83 0.50", + "slices": "Rb Rb In In Te Te Te Te 0 4 o o - 0 4 + + o 0 5 o o - 0 5 + o - 0 1 o o o 0 1 + + o 0 6 o + o 0 6 o o o 0 7 o o - 0 7 o o o 0 3 o o - 0 3 + o o 0 2 o + o 0 2 o o - 1 7 - - - 1 7 o o o 1 5 o o - 1 5 o - - 1 2 - o - 1 2 o o o 1 3 o o o 1 3 o - - 1 6 - o o 1 6 o o o 1 4 o o - 1 4 o o o 2 4 o o o 2 7 o - o 2 6 o o o 2 5 + o o 3 6 - o o 3 5 o o o 3 4 o + o 3 7 o o o " + }, + { + "local_env": "I-42d\nSi (2a) [P][Si]([P])([P])[P]\nMg (2b) [P][Mg][P].[P].[P]\nP (4d) [Mg][P]([Si])([Si])[Mg]", + "composition": "Mg2P4Si2", + "cif_symmetrized": "data_MgSiP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 10.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural MgSiP2\n_chemical_formula_sum 'Mg4 Si4 P8'\n_cell_volume 338.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.5 1.0\n Si Si1 4 0.0 0.0 0.0 1.0\n P P2 8 0.21 0.75 0.12 1.0\n", + "cif_p1": "data_MgSiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 6.54\n_cell_angle_alpha 116.07\n_cell_angle_beta 116.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiP2\n_chemical_formula_sum 'Mg2 Si2 P4'\n_cell_volume 169.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.75 0.25 0.5 1.0\n Si Si2 1 0.0 0.0 0.0 1.0\n Si Si3 1 0.25 0.75 0.5 1.0\n P P4 1 0.12 0.67 0.75 1.0\n P P5 1 0.92 0.88 0.25 1.0\n P P6 1 0.33 0.38 0.25 1.0\n P P7 1 0.62 0.08 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 3.9\nSi 2 3.9 1 64\nSi 3 3.9 1 58 2 77\nP 4 2.3 3 89 2 -96\nP 1 2.6 2 95 4 98\nP 4 2.3 3 32 2 34\nP 2 2.6 7 105 5 39", + "mbid": "mb-log-kvrh-01529", + "atom_sequences": "Mg Mg Si Si P P P P", + "atom_sequences_plusplus": "Mg Mg Si Si P P P P 5.75 5.75 6.54 116 116 90", + "crystal_text_llm": "5.8 5.8 6.5\n116 116 89\nMg\n0.50 0.50 0.00\nMg\n0.75 0.25 0.50\nSi\n0.00 0.00 0.00\nSi\n0.25 0.75 0.50\nP\n0.12 0.67 0.75\nP\n0.92 0.88 0.25\nP\n0.33 0.38 0.25\nP\n0.62 0.08 0.75", + "slices": "Mg Mg Si Si P P P P 0 6 o o o 0 4 o o - 0 7 o o - 0 5 o o o 1 7 o o o 1 6 o o o 1 5 o - o 1 4 + o o 2 5 - - o 2 7 - o - 2 4 o - - 2 6 o o o 3 4 o o o 3 5 - o o 3 6 o o o 3 7 o + o " + }, + { + "local_env": "P6_3/mmc\nHo (2a) [In]12[Ho]345[In]6[Ho@]72[In]2[Ho@@]81[Ho@@]14[Ho@]45[Ho@]57[Ho@]76[In]3[Ho@@]31[In]8[Ho]245[In]73\nIn (2c) [Ho]12[Ho@]34[Ho]567[Ho@]82[Ho]29%10[Ho@]%111[Ho]13([Ho@]45[Ho]([Ho@@]2%111)[Ho@@]689)[In]7%10\nHo (2d) [Ho]1[In]2[Ho]3[Ho]4[In]5[Ho]1[Ho]125([In]34)[In]2[Ho]3[In]1[Ho]23", + "composition": "Ho4In2", + "cif_symmetrized": "data_Ho2In\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ho2In\n_chemical_formula_sum 'Ho4 In2'\n_cell_volume 167.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ho Ho1 2 0.33 0.67 0.75 1.0\n In In2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ho2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2In\n_chemical_formula_sum 'Ho4 In2'\n_cell_volume 167.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.33 0.67 0.75 1.0\n Ho Ho3 1 0.67 0.33 0.25 1.0\n Ho Ho4 1 0.0 0.0 0.5 1.0\n Ho Ho5 1 0.0 0.0 0.0 1.0\n In In0 1 0.67 0.33 0.75 1.0\n In In1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ho\nHo 1 4.6\nHo 1 3.5 2 50\nHo 3 3.3 2 62 1 129\nIn 1 3.1 2 47 3 90\nIn 2 3.1 1 47 3 90", + "mbid": "mb-log-kvrh-01530", + "atom_sequences": "Ho Ho Ho Ho In In", + "atom_sequences_plusplus": "Ho Ho Ho Ho In In 5.37 5.37 6.7 90 90 120", + "crystal_text_llm": "5.4 5.4 6.7\n90 90 120\nHo\n0.33 0.67 0.75\nHo\n0.67 0.33 0.25\nHo\n0.00 0.00 0.50\nHo\n0.00 0.00 0.00\nIn\n0.67 0.33 0.75\nIn\n0.33 0.67 0.25", + "slices": "Ho Ho Ho Ho In In 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 3 o + + 0 3 o o + 0 3 + + + 0 5 o o o 0 5 o o + 1 3 o o o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 + o o 1 2 + + o 1 5 o o o 1 5 o - o 1 5 + o o 1 4 o o - 1 4 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o o + 3 5 - - o 3 5 o - o 3 5 o o o 3 4 - o - 3 4 - - - 3 4 o o - " + }, + { + "local_env": "Pnma\nRu (4c) [Ru]1234[Zr]567P891[Ru]1%10%112P2%123[Zr]3%134[Zr]4%149[Zr]968P67%10[Ru]512[Zr]1%12%13P%1134[Zr]%14961\nZr (4c) [Ru]12[Ru]345[P@@]61[Zr]1784[P@]42[Zr]29%10[Ru]6P689[Ru]8[P@]51[Ru]3[P@@]17[Ru@]42[Zr]%10681\nP (4c) [Zr@@]123[Ru@]45[Zr]6783[Zr]39%102[Ru@]21[Ru@]14[Zr]4%1156[Zr]5321P794[Ru]8%10%115", + "composition": "P4Ru4Zr4", + "cif_symmetrized": "data_ZrPRu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.48\n_cell_length_b 3.9\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrPRu\n_chemical_formula_sum 'Zr4 P4 Ru4'\n_cell_volume 186.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.02 0.75 0.18 1.0\n P P1 4 0.22 0.25 0.38 1.0\n Ru Ru2 4 0.15 0.75 0.56 1.0\n", + "cif_p1": "data_ZrPRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 6.48\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPRu\n_chemical_formula_sum 'Zr4 P4 Ru4'\n_cell_volume 186.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.75 0.52 0.68 1.0\n Zr Zr5 1 0.25 0.98 0.18 1.0\n Zr Zr6 1 0.75 0.02 0.82 1.0\n Zr Zr7 1 0.25 0.48 0.32 1.0\n P P0 1 0.25 0.72 0.88 1.0\n P P1 1 0.25 0.22 0.62 1.0\n P P2 1 0.75 0.28 0.12 1.0\n P P3 1 0.75 0.78 0.38 1.0\n Ru Ru8 1 0.25 0.35 0.94 1.0\n Ru Ru9 1 0.25 0.85 0.56 1.0\n Ru Ru10 1 0.75 0.15 0.44 1.0\n Ru Ru11 1 0.75 0.65 0.06 1.0\n", + "zmatrix": "Zr\nZr 1 5.1\nZr 1 3.4 2 140\nZr 1 3.3 2 41 3 0\nP 1 2.8 4 93 3 -108\nP 3 2.8 4 23 1 114\nP 4 2.8 6 98 1 88\nP 2 2.8 1 23 4 -114\nRu 5 2.5 6 41 1 -107\nRu 8 2.4 5 32 2 2\nRu 6 2.4 7 32 3 -2\nRu 7 2.5 8 41 4 107", + "mbid": "mb-log-kvrh-01544", + "atom_sequences": "Zr Zr Zr Zr P P P P Ru Ru Ru Ru", + "atom_sequences_plusplus": "Zr Zr Zr Zr P P P P Ru Ru Ru Ru 3.9 6.48 7.38 90 90 90", + "crystal_text_llm": "3.9 6.5 7.4\n90 90 90\nZr\n0.75 0.52 0.68\nZr\n0.25 0.98 0.18\nZr\n0.75 0.02 0.82\nZr\n0.25 0.48 0.32\nP\n0.25 0.72 0.88\nP\n0.25 0.22 0.62\nP\n0.75 0.28 0.12\nP\n0.75 0.78 0.38\nRu\n0.25 0.35 0.94\nRu\n0.25 0.85 0.56\nRu\n0.75 0.15 0.44\nRu\n0.75 0.65 0.06", + "slices": "Zr Zr Zr Zr P P P P Ru Ru Ru Ru 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 8 o o o 0 8 + o o 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 0 10 o o o 0 2 o o o 0 2 o + o 0 7 o o o 0 11 o o + 1 11 - o o 1 11 o o o 1 7 - o o 1 7 o o o 1 6 - + o 1 6 o + o 1 2 - + - 1 2 o + - 1 10 - + o 1 10 o + o 1 4 o o - 1 9 o o o 1 3 o o o 1 3 o + o 1 8 o + - 2 9 o - o 2 9 + - o 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 11 o - + 2 10 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 10 - o o 3 10 o o o 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 8 o o - 3 5 o o o 3 9 o o o 4 11 - o + 4 11 o o + 4 8 o o o 4 9 o o o 5 10 - o o 5 10 o o o 5 9 o - o 5 8 o o o 6 8 o o - 6 8 + o - 6 10 o o o 6 11 o o o 7 9 o o o 7 9 + o o 7 11 o o o 7 10 o + o 8 11 - o + 8 11 o o + 9 10 - + o 9 10 o + o " + }, + { + "local_env": "Cmcm\nTm (2c) [Cd]12345[Tm@]67[Cd@@]82[Cd@@]23[Cd]391[Tm@]14[Cd]4%10%116[Tm]6%1253[Cd]359[Cd@@]92[Cd]286[Cd@@]74[Cd@]%11([Cd]1%10%123)[Cd@]592\nCd (2c) [Cd]1234[Cd]567[Cd]89%101[Cd]1%11%12[Cd@@]%136[Cd@]62[Tm@@]23[Cd]8%116[Tm@@]3%12[Cd@]9([Tm@@]45[Cd@@]%1023)[Tm@@]71%13\nCd (4g) [Cd]12345[Cd]678[Cd]9%101[Cd]1%114[Cd@@]47[Cd]7%123[Cd]326[Tm@@]89[Cd@@]25[Tm@@]%101[Tm]%114%12[Tm@]732", + "composition": "Cd6Tm2", + "cif_symmetrized": "data_TmCd3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.2\n_cell_length_b 10.76\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmCd3\n_chemical_formula_sum 'Tm4 Cd12'\n_cell_volume 376.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.37 0.25 1.0\n Cd Cd1 8 0.22 0.1 0.25 1.0\n Cd Cd2 4 0.0 0.18 0.75 1.0\n", + "cif_p1": "data_TmCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 112.43\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCd3\n_chemical_formula_sum 'Tm2 Cd6'\n_cell_volume 188.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm6 1 0.75 0.37 0.63 1.0\n Tm Tm7 1 0.25 0.63 0.37 1.0\n Cd Cd0 1 0.75 0.82 0.18 1.0\n Cd Cd1 1 0.25 0.18 0.82 1.0\n Cd Cd2 1 0.75 0.31 0.12 1.0\n Cd Cd3 1 0.25 0.69 0.88 1.0\n Cd Cd4 1 0.25 0.12 0.31 1.0\n Cd Cd5 1 0.75 0.88 0.69 1.0\n", + "zmatrix": "Tm\nTm 1 3.7\nCd 2 3.2 1 90\nCd 1 3.2 2 90 3 180\nCd 3 3.2 1 40 2 -90\nCd 4 3.2 2 40 1 90\nCd 4 3.2 5 30 2 78\nCd 3 3.2 6 30 1 -78", + "mbid": "mb-log-kvrh-01550", + "atom_sequences": "Tm Tm Cd Cd Cd Cd Cd Cd", + "atom_sequences_plusplus": "Tm Tm Cd Cd Cd Cd Cd Cd 4.86 6.47 6.47 112 90 90", + "crystal_text_llm": "4.9 6.5 6.5\n112 90 90\nTm\n0.75 0.37 0.63\nTm\n0.25 0.63 0.37\nCd\n0.75 0.82 0.18\nCd\n0.25 0.18 0.82\nCd\n0.75 0.31 0.12\nCd\n0.25 0.69 0.88\nCd\n0.25 0.12 0.31\nCd\n0.75 0.88 0.69", + "slices": "Tm Tm Cd Cd Cd Cd Cd Cd 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 1 o o o 0 1 + o o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o o + 0 2 o - o 0 2 o o + 0 7 o - o 0 7 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o o o 1 7 - o o 1 7 o o o 1 3 o o - 1 3 o + o 1 6 o o o 1 6 o + o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 + o - 2 6 o + o 2 6 + + o 2 4 o o o 2 4 o + o 2 7 o o - 2 7 o o o 3 7 - - o 3 7 o - o 3 4 - o + 3 4 o o + 3 6 o o o 3 6 o o + 3 5 o - o 3 5 o o o 4 6 o o o 4 6 + o o 4 7 o - - 5 7 - o o 5 7 o o o 5 6 o + + " + }, + { + "local_env": "P2_1/m\nZr (2e) [Ni]1P2[Zr@]34[Zr@@]56P1[Zr]1782P245[Zr@]43[Ni]8P1[Ni]7[Zr@]624\nZr (2e) [P]1[Ni]2[Zr@]34[Zr@@]56[Ni]1[Zr]1782[Ni]245[Zr@]43P8[Ni]1P7[Zr@]624\nP (2e) [Zr]1234[Zr]567[Zr]81[Zr]19%104[Ni]4%113[Zr]325[Ni]256[Zr]6781[Zr]9432P%10%1156\nNi (2e) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345P568[Ni]7912P%12%134[Zr]%10%1135", + "composition": "Ni2P2Zr4", + "cif_symmetrized": "data_Zr2NiP\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.27\n_cell_length_b 3.65\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Zr2NiP\n_chemical_formula_sum 'Zr4 Ni2 P2'\n_cell_volume 135.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.22 0.75 0.43 1.0\n Zr Zr1 2 0.28 0.25 0.07 1.0\n Ni Ni2 2 0.35 0.25 0.71 1.0\n P P3 2 0.14 0.75 0.79 1.0\n", + "cif_p1": "data_Zr2NiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 5.27\n_cell_length_c 7.52\n_cell_angle_alpha 110.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2NiP\n_chemical_formula_sum 'Zr4 Ni2 P2'\n_cell_volume 135.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.21 0.93 1.0\n Zr Zr1 1 0.25 0.79 0.07 1.0\n Zr Zr2 1 0.75 0.21 0.43 1.0\n Zr Zr3 1 0.25 0.79 0.57 1.0\n Ni Ni4 1 0.75 0.64 0.29 1.0\n Ni Ni5 1 0.25 0.36 0.71 1.0\n P P6 1 0.75 0.65 0.79 1.0\n P P7 1 0.25 0.35 0.21 1.0\n", + "zmatrix": "Zr\nZr 1 8.2\nZr 1 3.7 2 24\nZr 3 3.4 2 47 1 0\nNi 4 2.7 2 47 3 36\nNi 3 2.7 1 47 4 -36\nP 6 2.3 4 63 1 1\nP 5 2.3 3 63 2 -1", + "mbid": "mb-log-kvrh-01556", + "atom_sequences": "Zr Zr Zr Zr Ni Ni P P", + "atom_sequences_plusplus": "Zr Zr Zr Zr Ni Ni P P 3.65 5.27 7.52 110 90 90", + "crystal_text_llm": "3.6 5.3 7.5\n110 90 90\nZr\n0.75 0.21 0.93\nZr\n0.25 0.79 0.07\nZr\n0.75 0.21 0.43\nZr\n0.25 0.79 0.57\nNi\n0.75 0.64 0.29\nNi\n0.25 0.36 0.71\nP\n0.75 0.65 0.79\nP\n0.25 0.35 0.21", + "slices": "Zr Zr Zr Zr Ni Ni P P 0 5 o o o 0 5 + o o 0 7 o o + 0 7 + o + 0 6 o - o 0 6 o o o 0 4 o o + 1 6 - o - 1 6 o o - 1 4 - o o 1 4 o o o 1 5 o o - 1 7 o o o 1 7 o + o 2 3 o - o 2 3 + - o 2 7 o o o 2 7 + o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 2 6 o o o 3 4 - o o 3 4 o o o 3 6 - o o 3 6 o o o 3 7 o o o 3 5 o o o 3 5 o + o 4 7 o o o 4 7 + o o 5 6 - o o 5 6 o o o " + }, + { + "local_env": "I4/mmm\nTb (1a) [Si]12[Si]3[Ru]456[Ru]783[Tb]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Tb][Ru]12([Tb])([Si][Tb][Si]1)[Si][Tb][Si]2\nSi (2e) [Tb]1[Ru]234[Ru]561[Si]172[Ru]284[Tb@@]43[Si@@]37[Tb@@]75[Ru]612[Tb]8437", + "composition": "Ru2Si2Tb", + "cif_symmetrized": "data_Tb(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(SiRu)2\n_chemical_formula_sum 'Tb2 Si4 Ru4'\n_cell_volume 168.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Tb(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.64\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(SiRu)2\n_chemical_formula_sum 'Tb1 Si2 Ru2'\n_cell_volume 84.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Tb\nSi 1 3.2\nSi 1 3.5 2 67\nRu 3 2.4 2 38 1 90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-01564", + "atom_sequences": "Tb Si Si Ru Ru", + "atom_sequences_plusplus": "Tb Si Si Ru Ru 4.19 4.19 5.64 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 90\nTb\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Tb Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Sc]12[Si]3[Sc@]45[Rh]672[Sc@@]21[Si]1[Si]8346[Rh]321[Sc@]57[Si]83\nRh (4c) [Sc]12[Si]3[Sc]4[Si]562[Rh@]21[Si@]17[Rh]8935[Sc]321[Rh@@]46[Si@@]93[Si]78\nSi (4c) [Si]12[Sc]3[Rh]456[Sc]1[Rh]176[Si]6824[Rh]235[Si]8[Sc@@]72[Si]16\nSc (4c) [Si]12[Si@@]34[Sc@]56[Rh@]73[Si]389[Rh@@]%102[Rh@@]21[Si@@]1%11[Sc]%12%1343[Si@]5%11[Rh@@]36[Si]79%12[Si]4%133[Rh@@]21[Sc@@]8%104", + "composition": "Rh4Sc4Si8", + "cif_symmetrized": "data_ScSi2Rh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.34\n_cell_length_b 4.05\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScSi2Rh\n_chemical_formula_sum 'Sc4 Si8 Rh4'\n_cell_volume 245.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.24 0.25 0.68 1.0\n Si Si1 4 0.04 0.75 0.84 1.0\n Si Si2 4 0.23 0.25 0.97 1.0\n Rh Rh3 4 0.08 0.25 0.4 1.0\n", + "cif_p1": "data_ScSi2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.34\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSi2Rh\n_chemical_formula_sum 'Sc4 Si8 Rh4'\n_cell_volume 245.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc8 1 0.25 0.74 0.18 1.0\n Sc Sc9 1 0.25 0.24 0.32 1.0\n Sc Sc10 1 0.75 0.26 0.82 1.0\n Sc Sc11 1 0.75 0.76 0.68 1.0\n Si Si0 1 0.25 0.73 0.47 1.0\n Si Si1 1 0.75 0.27 0.53 1.0\n Si Si2 1 0.25 0.23 0.03 1.0\n Si Si3 1 0.75 0.77 0.97 1.0\n Si Si4 1 0.25 0.46 0.66 1.0\n Si Si5 1 0.75 0.04 0.16 1.0\n Si Si6 1 0.25 0.96 0.84 1.0\n Si Si7 1 0.75 0.54 0.34 1.0\n Rh Rh12 1 0.75 0.42 0.1 1.0\n Rh Rh13 1 0.25 0.58 0.9 1.0\n Rh Rh14 1 0.75 0.92 0.4 1.0\n Rh Rh15 1 0.25 0.08 0.6 1.0\n", + "zmatrix": "Sc\nSc 1 3.4\nSc 2 5.2 1 109\nSc 3 3.4 1 44 2 -180\nSi 1 2.8 4 23 2 75\nSi 3 2.8 2 23 4 -75\nSi 2 2.8 1 69 6 -134\nSi 4 2.8 3 69 5 134\nSi 5 2.5 6 48 4 -77\nSi 7 2.7 2 63 6 35\nSi 8 2.7 4 63 9 -74\nSi 6 2.5 5 48 2 77\nRh 10 2.4 7 57 12 -38\nRh 11 2.4 8 57 9 38\nRh 12 2.4 5 57 4 -67\nRh 9 2.4 6 57 2 67", + "mbid": "mb-log-kvrh-01568", + "atom_sequences": "Sc Sc Sc Sc Si Si Si Si Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Sc Sc Sc Sc Si Si Si Si Si Si Si Si Rh Rh Rh Rh 4.05 6.34 9.57 90 90 90", + "crystal_text_llm": "4.1 6.3 9.6\n90 90 90\nSc\n0.25 0.74 0.18\nSc\n0.25 0.24 0.32\nSc\n0.75 0.26 0.82\nSc\n0.75 0.76 0.68\nSi\n0.25 0.73 0.47\nSi\n0.75 0.27 0.53\nSi\n0.25 0.23 0.03\nSi\n0.75 0.77 0.97\nSi\n0.25 0.46 0.66\nSi\n0.75 0.04 0.16\nSi\n0.25 0.96 0.84\nSi\n0.75 0.54 0.34\nRh\n0.75 0.42 0.10\nRh\n0.25 0.58 0.90\nRh\n0.75 0.92 0.40\nRh\n0.25 0.08 0.60", + "slices": "Sc Sc Sc Sc Si Si Si Si Si Si Si Si Rh Rh Rh Rh 0 12 - o o 0 12 o o o 0 11 - o o 0 11 o o o 0 9 - + o 0 9 o + o 0 7 - o - 0 7 o o - 0 14 - o o 0 14 o o o 0 13 o o - 0 4 o o o 1 9 - o o 1 9 o o o 1 14 - - o 1 14 o - o 1 12 - o o 1 12 o o o 1 11 - o o 1 11 o o o 1 5 - o o 1 5 o o o 1 6 o o o 1 15 o o o 2 15 o o o 2 15 + o o 2 6 o o + 2 6 + o + 2 10 o - o 2 10 + - o 2 8 o o o 2 8 + o o 2 13 o o o 2 13 + o o 2 5 o o o 2 12 o o + 3 8 o o o 3 8 + o o 3 4 o o o 3 4 + o o 3 13 o o o 3 13 + o o 3 15 o + o 3 15 + + o 3 10 o o o 3 10 + o o 3 14 o o o 3 7 o o o 4 11 - o o 4 11 o o o 4 14 - o o 4 14 o o o 4 8 o o o 4 15 o + o 5 15 o o o 5 15 + o o 5 8 o o o 5 8 + o o 5 14 o - o 5 11 o o o 6 9 - o o 6 9 o o o 6 12 - o o 6 12 o o o 6 10 o - - 6 13 o o - 7 13 o o o 7 13 + o o 7 10 o o o 7 10 + o o 7 12 o o + 7 9 o + + 8 15 o o o 8 13 o o o 9 14 o - o 9 12 o o o 10 13 o o o 10 15 o + o 11 12 o o o 11 14 o o o 12 13 o o - 12 13 + o - 14 15 o + o 14 15 + + o " + }, + { + "local_env": "P-62c\nCo (2b) [Sn]12[Hf@]34[Sn]5[Hf@@]61[Sn]1[Co]7825[Sn]3[Hf@]1([Sn]47)[Sn]68\nCo (4f) [Co]12[Hf@@]34[Sn@@]56[Hf]783[Sn@@]39[Hf@@]%101[Co]1453[Hf@]32[Sn@@]21[Hf]79%10[Hf]6832\nSn (6g) [Co]12[Hf]3[Hf@@]45[Co]673[Sn@@]32[Co]289[Hf@@]1([Hf]2[Co]43)[Hf@]68[Hf@]579\nHf (6h) [Sn]1[Co]2[Sn][Co]345[Hf]672([Co]1[Sn]3)[Co]([Sn]7[Co]6[Sn]4)[Sn]5", + "composition": "Co6Hf6Sn6", + "cif_symmetrized": "data_HfCoSn\n_symmetry_space_group_name_H-M P-62c\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 190\n_chemical_formula_structural HfCoSn\n_chemical_formula_sum 'Hf6 Co6 Sn6'\n_cell_volume 313.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 'y, x, z+1/2'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z+1/2'\n 10 'y, x, -z'\n 11 '-x, -x+y, z+1/2'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.01 0.4 0.75 1.0\n Co Co1 4 0.33 0.67 0.47 1.0\n Co Co2 2 0.0 0.0 0.25 1.0\n Sn Sn3 6 0.0 0.73 0.0 1.0\n", + "cif_p1": "data_HfCoSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCoSn\n_chemical_formula_sum 'Hf6 Co6 Sn6'\n_cell_volume 313.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf12 1 0.01 0.4 0.75 1.0\n Hf Hf13 1 0.6 0.61 0.75 1.0\n Hf Hf14 1 0.39 0.99 0.75 1.0\n Hf Hf15 1 0.99 0.39 0.25 1.0\n Hf Hf16 1 0.61 0.6 0.25 1.0\n Hf Hf17 1 0.4 0.01 0.25 1.0\n Co Co0 1 0.33 0.67 0.47 1.0\n Co Co1 1 0.67 0.33 0.53 1.0\n Co Co2 1 0.33 0.67 0.03 1.0\n Co Co3 1 0.0 0.0 0.75 1.0\n Co Co4 1 0.0 0.0 0.25 1.0\n Co Co5 1 0.67 0.33 0.97 1.0\n Sn Sn6 1 0.27 0.27 0.5 1.0\n Sn Sn7 1 0.0 0.73 0.5 1.0\n Sn Sn8 1 0.0 0.73 0.0 1.0\n Sn Sn9 1 0.73 0.0 0.5 1.0\n Sn Sn10 1 0.73 0.0 0.0 1.0\n Sn Sn11 1 0.27 0.27 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.7\nHf 2 3.7 1 60\nHf 2 5.2 1 124 3 -124\nHf 2 3.6 4 45 1 -50\nHf 4 3.7 5 60 2 90\nCo 5 2.7 2 54 1 30\nCo 2 2.7 4 24 5 101\nCo 5 2.7 7 70 6 102\nCo 1 2.8 2 81 8 37\nCo 6 2.8 10 52 5 -83\nCo 2 2.7 8 70 10 78\nSn 10 2.6 11 47 8 30\nSn 7 2.6 1 64 3 -69\nSn 9 2.6 14 57 7 -180\nSn 8 2.6 6 64 4 -69\nSn 6 3.0 4 53 16 -98\nSn 11 2.6 9 34 5 -80", + "mbid": "mb-log-kvrh-01576", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn 7.11 7.11 7.16 90 90 120", + "crystal_text_llm": "7.1 7.1 7.2\n90 90 119\nHf\n0.01 0.40 0.75\nHf\n0.60 0.61 0.75\nHf\n0.39 0.99 0.75\nHf\n0.99 0.39 0.25\nHf\n0.61 0.60 0.25\nHf\n0.40 0.01 0.25\nCo\n0.33 0.67 0.47\nCo\n0.67 0.33 0.53\nCo\n0.33 0.67 0.03\nCo\n0.00 0.00 0.75\nCo\n0.00 0.00 0.25\nCo\n0.67 0.33 0.97\nSn\n0.27 0.27 0.50\nSn\n0.00 0.73 0.50\nSn\n0.00 0.73 0.00\nSn\n0.73 0.00 0.50\nSn\n0.73 0.00 0.00\nSn\n0.27 0.27 0.00", + "slices": "Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn 0 15 - o o 0 7 - o o 0 16 - o + 0 11 - o o 0 13 o o o 0 14 o o + 0 12 o o o 0 17 o o + 0 9 o o o 0 6 o o o 0 8 o o + 1 12 o o o 1 17 o o + 1 15 o + o 1 6 o o o 1 16 o + + 1 8 o o + 1 7 o o o 1 11 o o o 1 13 + o o 1 9 + + o 1 14 + o + 2 13 o o o 2 14 o o + 2 12 o + o 2 17 o + + 2 9 o + o 2 6 o o o 2 8 o o + 2 15 o + o 2 7 o + o 2 16 o + + 2 11 o + o 3 16 o o o 3 11 o o - 3 15 o o o 3 7 o o o 3 14 + o o 3 13 + o o 3 17 + o o 3 12 + o o 3 10 + o o 3 8 + o o 3 6 + o o 4 17 o o o 4 12 o o o 4 16 o + o 4 8 o o o 4 15 o + o 4 6 o o o 4 11 o o - 4 7 o o o 4 14 + o o 4 10 + + o 4 13 + o o 5 14 o - o 5 10 o o o 5 13 o - o 5 17 o o o 5 12 o o o 5 16 o o o 5 8 o - o 5 15 o o o 5 6 o - o 5 11 o o - 5 7 o o o 6 13 o o o 6 12 o o o 6 8 o o o 6 15 o + o 7 12 o o o 7 15 o o o 7 13 + o o 7 11 o o o 8 14 o o o 8 17 o o o 8 16 o + o 9 15 - o o 9 16 - o + 9 13 o - o 9 14 o - + 9 12 o o o 9 17 o o + 10 16 - o o 10 15 - o o 10 14 o - o 10 13 o - o 10 17 o o o 10 12 o o o 11 17 o o + 11 16 o o + 11 14 + o + 12 15 - o o 12 13 o - o 13 15 - + o 14 16 - + o 14 17 o + o 16 17 + o o " + }, + { + "local_env": "P6_3/mmc\nCo (2a) Cl[Co](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Co][Co]", + "composition": "Cl6Co2Rb2", + "cif_symmetrized": "data_RbCoCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RbCoCl3\n_chemical_formula_sum 'Rb2 Co2 Cl6'\n_cell_volume 261.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.33 0.67 0.75 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.16 0.31 0.25 1.0\n", + "cif_p1": "data_RbCoCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCoCl3\n_chemical_formula_sum 'Rb2 Co2 Cl6'\n_cell_volume 261.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.33 0.67 0.75 1.0\n Rb Rb9 1 0.67 0.33 0.25 1.0\n Co Co6 1 0.0 0.0 0.0 1.0\n Co Co7 1 0.0 0.0 0.5 1.0\n Cl Cl0 1 0.84 0.16 0.75 1.0\n Cl Cl1 1 0.69 0.84 0.25 1.0\n Cl Cl2 1 0.16 0.31 0.25 1.0\n Cl Cl3 1 0.84 0.69 0.75 1.0\n Cl Cl4 1 0.16 0.84 0.25 1.0\n Cl Cl5 1 0.31 0.16 0.75 1.0\n", + "zmatrix": "Rb\nRb 1 5.1\nCo 2 4.4 1 79\nCo 3 2.9 1 43 2 98\nCl 2 3.7 4 91 1 91\nCl 2 3.6 1 46 4 137\nCl 3 2.4 4 53 2 -60\nCl 6 3.5 1 60 2 -58\nCl 1 3.7 6 62 7 -72\nCl 4 2.4 7 93 1 -44", + "mbid": "mb-log-kvrh-01595", + "atom_sequences": "Rb Rb Co Co Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Rb Rb Co Co Cl Cl Cl Cl Cl Cl 7.16 7.16 5.89 90 90 120", + "crystal_text_llm": "7.2 7.2 5.9\n90 90 120\nRb\n0.33 0.67 0.75\nRb\n0.67 0.33 0.25\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nCl\n0.84 0.16 0.75\nCl\n0.69 0.84 0.25\nCl\n0.16 0.31 0.25\nCl\n0.84 0.69 0.75\nCl\n0.16 0.84 0.25\nCl\n0.31 0.16 0.75", + "slices": "Rb Rb Co Co Cl Cl Cl Cl Cl Cl 0 4 - o o 0 4 o + o 0 8 o o o 0 8 o o + 0 9 o + o 0 9 o o o 0 7 - o o 0 7 o o o 0 6 o o o 0 6 o o + 0 5 o o o 0 5 o o + 1 9 o o - 1 9 o o o 1 6 o o o 1 6 + o o 1 8 o - o 1 8 + o o 1 5 o o o 1 5 o - o 1 4 o o - 1 4 o o o 1 7 o o - 1 7 o o o 2 5 - - o 2 4 - o - 2 7 - - - 2 8 o - o 2 9 o o - 2 6 o o o 3 5 - - o 3 4 - o o 3 8 o - o 3 7 - - o 3 6 o o o 3 9 o o o " + }, + { + "local_env": "I4/mmm\nHf (1a) [Si]12[Co@]34[Co@@]51[Co@@]16[Co@]73[Si@]34[Hf]489%10[Si@]%112[Co@@]2%12[Co@]%13%11[Si@@]39[Co@]3%13[Co@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCo (2d) [Co]1[Si]234[Hf][Si]56([Hf]2)[Co]2784[Si]41([Hf][Si]8([Co]32)([Hf]4)[Co]6)[Co]57\nSi (2e) [Hf]1[Si]234[Si]5671[Co@]18[Hf@@]93[Hf]3%104[Hf@@]42[Co@]51[Co]7%104[Co]6893", + "composition": "Co2HfSi2", + "cif_symmetrized": "data_Hf(CoSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf(CoSi)2\n_chemical_formula_sum 'Hf2 Co4 Si4'\n_cell_volume 133.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Si Si2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Hf(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.47\n_cell_angle_alpha 109.95\n_cell_angle_beta 109.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(CoSi)2\n_chemical_formula_sum 'Hf1 Co2 Si2'\n_cell_volume 66.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.38 0.38 0.76 1.0\n Si Si4 1 0.62 0.62 0.24 1.0\n", + "zmatrix": "Hf\nCo 1 3.0\nCo 2 2.6 1 64\nSi 3 2.2 2 54 1 -104\nSi 2 2.2 3 54 1 -76", + "mbid": "mb-log-kvrh-01596", + "atom_sequences": "Hf Co Co Si Si", + "atom_sequences_plusplus": "Hf Co Co Si Si 3.74 3.74 5.47 109 109 90", + "crystal_text_llm": "3.7 3.7 5.5\n109 109 90\nHf\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSi\n0.38 0.38 0.76\nSi\n0.62 0.62 0.24", + "slices": "Hf Co Co Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "Pm-3m\nO (1a) [K]O[K].[K].[K].[K].[K]\nBr (1b) [K][K].[K][K].[K][K].[K][K].[K].[K].[K].[K].[Br]\nK (3d) [O][K].[O]", + "composition": "BrK3O", + "cif_symmetrized": "data_K3BrO\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural K3BrO\n_chemical_formula_sum 'K3 Br1 O1'\n_cell_volume 147.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 3 0.0 0.0 0.5 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_K3BrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BrO\n_chemical_formula_sum 'K3 Br1 O1'\n_cell_volume 147.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.5 1.0\n K K2 1 0.0 0.5 0.0 1.0\n K K3 1 0.5 0.0 0.0 1.0\n Br Br4 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 3.7\nK 1 3.7 2 60\nBr 1 3.7 2 60 3 71\nO 1 2.6 2 45 3 -55", + "mbid": "mb-log-kvrh-01602", + "atom_sequences": "K K K Br O", + "atom_sequences_plusplus": "K K K Br O 5.28 5.28 5.28 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nK\n0.00 0.00 0.50\nK\n0.00 0.50 0.00\nK\n0.50 0.00 0.00\nBr\n0.50 0.50 0.50\nO\n0.00 0.00 0.00", + "slices": "K K K Br O 0 4 o o o 0 4 o o + 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o - 1 3 - o o 1 3 - o - 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - " + }, + { + "local_env": "I4/mmm\nHf (1a) [H].[H].[HfH6]\nH (2d) [HfH].[HfH].[HfH2].[HfH3]", + "composition": "H2Hf", + "cif_symmetrized": "data_HfH2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HfH2\n_chemical_formula_sum 'Hf2 H4'\n_cell_volume 52.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n H H1 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_HfH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.27\n_cell_angle_alpha 98.5\n_cell_angle_beta 115.22\n_cell_angle_gamma 115.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfH2\n_chemical_formula_sum 'Hf1 H2'\n_cell_volume 26.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.0 0.0 0.0 1.0\n H H0 1 0.5 0.25 0.75 1.0\n H H1 1 0.5 0.75 0.25 1.0\n", + "zmatrix": "Hf\nH 1 2.0\nH 1 2.0 2 74", + "mbid": "mb-log-kvrh-01603", + "atom_sequences": "Hf H H", + "atom_sequences_plusplus": "Hf H H 3.27 3.27 3.27 98 115 115", + "crystal_text_llm": "3.3 3.3 3.3\n98 115 115\nHf\n0.00 0.00 0.00\nH\n0.50 0.25 0.75\nH\n0.50 0.75 0.25", + "slices": "Hf H H 0 2 - - - 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 o - + 1 2 + o + " + }, + { + "local_env": "Pm-3m\nTh (1a) [Ru@@]123[Ru@]45[Ru@]63[Ru]378[Ru@@]92[Ru@]21[Ru@@]14[Ru]4%105[Ru]567[Th]6784[Ru]421[Ru]396[Ru]%10574\nC (1b) [Ru][C@]12[Ru@@]34[Ru@]51[Ru]123[Ru]4[Ru]51\nRu (3c) [C][Ru][C]", + "composition": "CRu3Th", + "cif_symmetrized": "data_ThRu3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThRu3C\n_chemical_formula_sum 'Th1 Ru3 C1'\n_cell_volume 75.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Ru Ru1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ThRu3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThRu3C\n_chemical_formula_sum 'Th1 Ru3 C1'\n_cell_volume 75.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.0 0.5 0.5 1.0\n Ru Ru2 1 0.5 0.5 0.0 1.0\n Ru Ru3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Th\nRu 1 3.0\nRu 1 3.0 2 60\nRu 1 3.0 2 60 3 71\nC 2 2.1 3 45 4 55", + "mbid": "mb-log-kvrh-01608", + "atom_sequences": "Th Ru Ru Ru C", + "atom_sequences_plusplus": "Th Ru Ru Ru C 4.23 4.23 4.23 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTh\n0.00 0.00 0.00\nRu\n0.00 0.50 0.50\nRu\n0.50 0.50 0.00\nRu\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Th Ru Ru Ru C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Tb]1234[Tb]567[Si]893[Mn]3%102[Mn]2%11%12%13%149[Mn]9%151[Si]452[Mn]16%11[Tb]249[Si]3%13%15[Tb]3%102[Mn]78%12[Si]%14143\nTb (2c) [Si@@]123[Tb@]45[Tb@]61[Tb@]13[Tb@]24[Si@]23[Mn@]47[Si@@]85[Mn@]54[Si@]46[Tb]6928[Si@@]21[Mn]546[Mn]3792\nSi (2c) [Tb]123[Tb]4567[Tb]892[Tb]2%10%111[Tb]134[Mn]345[Mn]568[Si]6723[Mn]%1014[Mn]9%1156", + "composition": "Mn2Si2Tb2", + "cif_symmetrized": "data_TbMnSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TbMnSi\n_chemical_formula_sum 'Tb2 Mn2 Si2'\n_cell_volume 110.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.5 0.33 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_TbMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbMnSi\n_chemical_formula_sum 'Tb2 Mn2 Si2'\n_cell_volume 110.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.25 0.25 0.67 1.0\n Tb Tb5 1 0.75 0.75 0.33 1.0\n Mn Mn2 1 0.25 0.75 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.0 1.0\n Si Si0 1 0.75 0.75 0.8 1.0\n Si Si1 1 0.25 0.25 0.2 1.0\n", + "zmatrix": "Tb\nTb 1 3.7\nMn 2 3.1 1 100\nMn 3 2.8 2 63 1 -95\nSi 1 2.9 2 60 3 -153\nSi 3 2.4 4 55 2 -75", + "mbid": "mb-log-kvrh-01629", + "atom_sequences": "Tb Tb Mn Mn Si Si", + "atom_sequences_plusplus": "Tb Tb Mn Mn Si Si 3.93 3.93 7.18 90 90 90", + "crystal_text_llm": "3.9 3.9 7.2\n90 90 90\nTb\n0.25 0.25 0.67\nTb\n0.75 0.75 0.33\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nSi\n0.75 0.75 0.80\nSi\n0.25 0.25 0.20", + "slices": "Tb Tb Mn Mn Si Si 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o + 0 3 o o + 0 2 o - + 0 2 o o + 0 5 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - - 3 4 o o - " + }, + { + "local_env": "Pnma\nLu (4c) [Lu]1234[Ir@]56[Si]784[Ir]49%102[Si]2%113[Ir@@]31[Si]1%126[Lu@]65[Ir]5%13%14[Lu@@]31[Si]13%13[Ir@@]92[Lu]2%143[Ir@]74[Si]652[Lu]8%10%11%121\nSi (4c) [Lu]1234[Lu]567[Lu]81[Ir]193[Lu]3%102[Ir]245[Lu]456[Ir]678[Si]1324[Ir]9%1056\nIr (4c) [Lu]12[Si]3[Lu]4[Si]562[Lu@@]21[Si@]17[Ir]8935[Lu]3521[Lu@]46[Si@@]95[Lu@@]783", + "composition": "Ir4Lu4Si4", + "cif_symmetrized": "data_LuSiIr\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.71\n_cell_length_b 4.18\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LuSiIr\n_chemical_formula_sum 'Lu4 Si4 Ir4'\n_cell_volume 208.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.01 0.75 0.69 1.0\n Si Si1 4 0.21 0.25 0.89 1.0\n Ir Ir2 4 0.16 0.75 0.06 1.0\n", + "cif_p1": "data_LuSiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 6.71\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuSiIr\n_chemical_formula_sum 'Lu4 Si4 Ir4'\n_cell_volume 208.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.75 0.51 0.19 1.0\n Lu Lu5 1 0.25 0.99 0.69 1.0\n Lu Lu6 1 0.75 0.01 0.31 1.0\n Lu Lu7 1 0.25 0.49 0.81 1.0\n Si Si0 1 0.25 0.71 0.39 1.0\n Si Si1 1 0.25 0.21 0.11 1.0\n Si Si2 1 0.75 0.29 0.61 1.0\n Si Si3 1 0.75 0.79 0.89 1.0\n Ir Ir8 1 0.25 0.84 0.06 1.0\n Ir Ir9 1 0.25 0.34 0.44 1.0\n Ir Ir10 1 0.75 0.66 0.56 1.0\n Ir Ir11 1 0.75 0.16 0.94 1.0\n", + "zmatrix": "Lu\nLu 1 5.4\nLu 1 3.5 2 114\nLu 2 3.5 1 66 3 0\nSi 1 2.9 2 23 4 81\nSi 3 2.9 1 54 5 67\nSi 4 2.9 3 23 1 -81\nSi 2 2.9 4 54 7 -67\nIr 5 2.6 1 72 6 -92\nIr 5 2.5 7 39 6 36\nIr 7 2.5 5 39 8 -36\nIr 7 2.6 4 72 8 92", + "mbid": "mb-log-kvrh-01630", + "atom_sequences": "Lu Lu Lu Lu Si Si Si Si Ir Ir Ir Ir", + "atom_sequences_plusplus": "Lu Lu Lu Lu Si Si Si Si Ir Ir Ir Ir 4.18 6.71 7.42 90 90 90", + "crystal_text_llm": "4.2 6.7 7.4\n90 90 90\nLu\n0.75 0.51 0.19\nLu\n0.25 0.99 0.69\nLu\n0.75 0.01 0.31\nLu\n0.25 0.49 0.81\nSi\n0.25 0.71 0.39\nSi\n0.25 0.21 0.11\nSi\n0.75 0.29 0.61\nSi\n0.75 0.79 0.89\nIr\n0.25 0.84 0.06\nIr\n0.25 0.34 0.44\nIr\n0.75 0.66 0.56\nIr\n0.75 0.16 0.94", + "slices": "Lu Lu Lu Lu Si Si Si Si Ir Ir Ir Ir 0 5 o o o 0 5 + o o 0 3 o o - 0 3 + o - 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 4 o o o 0 4 + o o 0 11 o o - 0 6 o o o 0 2 o o o 0 2 o + o 0 7 o o - 0 10 o o o 1 10 - o o 1 10 o o o 1 7 - o o 1 7 o o o 1 6 - + o 1 6 o + o 1 2 - + o 1 2 o + o 1 11 - + o 1 11 o + o 1 4 o o o 1 8 o o + 1 3 o o o 1 3 o + o 1 9 o + o 1 5 o + + 2 8 o - o 2 8 + - o 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 7 o - - 2 10 o - o 2 11 o o - 2 6 o o o 3 6 - o o 3 6 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 9 o o o 3 5 o o + 3 4 o o o 3 8 o o + 4 10 - o o 4 10 o o o 4 9 o o o 4 8 o o o 5 11 - o - 5 11 o o - 5 8 o - o 5 9 o o o 6 9 o o o 6 9 + o o 6 11 o o o 6 10 o o o 7 8 o o + 7 8 + o + 7 10 o o o 7 11 o + o " + }, + { + "local_env": "P-3m1\nS (1a) O1[Tm]2O[Tm]3S452([Tm]1O3)[Tm]1O[Tm]5O[Tm]4O1\nTm (2d) [O][Tm]([S])([S])([O])([O])[O].[S]\nO (2d) [Tm]O[Tm]1O[Tm]O[Tm]O1", + "composition": "O2STm2", + "cif_symmetrized": "data_Tm2SO2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Tm2SO2\n_chemical_formula_sum 'Tm2 S1 O2'\n_cell_volume 79.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.33 0.67 0.28 1.0\n S S1 1 0.0 0.0 0.0 1.0\n O O2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Tm2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm2SO2\n_chemical_formula_sum 'Tm2 S1 O2'\n_cell_volume 79.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.33 0.67 0.28 1.0\n Tm Tm4 1 0.67 0.33 0.72 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.63 1.0\n O O1 1 0.67 0.33 0.37 1.0\n", + "zmatrix": "Tm\nTm 1 3.6\nS 1 2.8 2 107\nO 2 2.2 1 38 3 -137\nO 1 2.2 2 38 4 180", + "mbid": "mb-log-kvrh-01632", + "atom_sequences": "Tm Tm S O O", + "atom_sequences_plusplus": "Tm Tm S O O 3.74 3.74 6.53 90 90 120", + "crystal_text_llm": "3.7 3.7 6.5\n90 90 120\nTm\n0.33 0.67 0.28\nTm\n0.67 0.33 0.72\nS\n0.00 0.00 0.00\nO\n0.33 0.67 0.63\nO\n0.67 0.33 0.37", + "slices": "Tm Tm S O O 0 4 - o o 0 4 o o o 0 4 o + o 0 3 o o o 0 2 + + o 0 2 o + o 0 2 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 1 2 + o + 1 2 + + + 1 2 o o + 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o " + }, + { + "local_env": "P-1\nN (2i) [Ca][N]([Ti]1[Ca][Ca]1)([Ca])[Ca]\nN (2i) [Ca][N]1([Ca])[Ca][Ca][Ti]1.[Ca]\nN (2i) [Ca][N]1([Ti])[Ca][Ca]1\nN (2i) [Ca][Ti]([N]1([Ca])[Ca][Ca]1)[Ca]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N][Ca].[N].[N]\nTi (2i) [N][Ti]([N])([N])[N]", + "composition": "Ca8N8Ti2", + "cif_symmetrized": "data_Ca4TiN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.0\n_cell_length_b 6.04\n_cell_length_c 9.0\n_cell_angle_alpha 71.67\n_cell_angle_beta 79.5\n_cell_angle_gamma 68.01\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Ca4TiN4\n_chemical_formula_sum 'Ca8 Ti2 N8'\n_cell_volume 286.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.23 0.42 0.82 1.0\n Ca Ca1 2 0.24 0.95 0.61 1.0\n Ca Ca2 2 0.26 0.77 0.02 1.0\n Ca Ca3 2 0.27 0.52 0.43 1.0\n Ti Ti4 2 0.28 0.15 0.24 1.0\n N N5 2 0.03 0.29 0.39 1.0\n N N6 2 0.12 0.17 0.07 1.0\n N N7 2 0.48 0.37 0.2 1.0\n N N8 2 0.49 0.82 0.36 1.0\n", + "cif_p1": "data_Ca4TiN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0\n_cell_length_b 6.04\n_cell_length_c 9.0\n_cell_angle_alpha 71.67\n_cell_angle_beta 79.5\n_cell_angle_gamma 68.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4TiN4\n_chemical_formula_sum 'Ca8 Ti2 N8'\n_cell_volume 286.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.24 0.95 0.61 1.0\n Ca Ca1 1 0.77 0.58 0.18 1.0\n Ca Ca2 1 0.74 0.23 0.98 1.0\n Ca Ca3 1 0.27 0.52 0.43 1.0\n Ca Ca4 1 0.76 0.05 0.39 1.0\n Ca Ca5 1 0.23 0.42 0.82 1.0\n Ca Ca6 1 0.73 0.48 0.57 1.0\n Ca Ca7 1 0.26 0.77 0.02 1.0\n Ti Ti8 1 0.72 0.85 0.76 1.0\n Ti Ti9 1 0.28 0.15 0.24 1.0\n N N10 1 0.97 0.71 0.61 1.0\n N N11 1 0.51 0.18 0.64 1.0\n N N12 1 0.03 0.29 0.39 1.0\n N N13 1 0.52 0.63 0.8 1.0\n N N14 1 0.12 0.17 0.07 1.0\n N N15 1 0.49 0.82 0.36 1.0\n N N16 1 0.48 0.37 0.2 1.0\n N N17 1 0.88 0.83 0.93 1.0\n", + "zmatrix": "Ca\nCa 1 5.1\nCa 1 4.9 2 86\nCa 1 3.4 2 43 3 -83\nCa 2 3.2 4 59 3 67\nCa 1 3.2 3 41 4 54\nCa 4 3.2 1 60 2 53\nCa 2 3.3 4 63 5 121\nTi 7 3.1 1 59 3 -60\nTi 4 3.1 5 59 8 60\nN 9 1.9 7 52 1 -137\nN 4 2.5 7 51 6 -56\nN 10 1.9 4 52 12 97\nN 9 2.0 7 53 6 7\nN 10 2.0 13 105 8 -84\nN 7 2.5 4 51 2 56\nN 10 2.0 4 53 2 -7\nN 9 2.0 11 105 14 123", + "mbid": "mb-log-kvrh-01640", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Ti Ti N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Ti Ti N N N N N N N N 6.0 6.04 9.0 71 79 68", + "crystal_text_llm": "6.0 6.0 9.0\n71 79 68\nCa\n0.24 0.95 0.61\nCa\n0.77 0.58 0.18\nCa\n0.74 0.23 0.98\nCa\n0.27 0.52 0.43\nCa\n0.76 0.05 0.39\nCa\n0.23 0.42 0.82\nCa\n0.73 0.48 0.57\nCa\n0.26 0.77 0.02\nTi\n0.72 0.85 0.76\nTi\n0.28 0.15 0.24\nN\n0.97 0.71 0.61\nN\n0.51 0.18 0.64\nN\n0.03 0.29 0.39\nN\n0.52 0.63 0.80\nN\n0.12 0.17 0.07\nN\n0.49 0.82 0.36\nN\n0.48 0.37 0.20\nN\n0.88 0.83 0.93", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Ti Ti N N N N N N N N 0 10 - o o 0 12 o + o 0 15 o o o 0 13 o o o 0 11 o + o 1 16 o o o 1 15 o o o 1 14 + o o 1 12 + o o 1 17 o o - 2 13 o o o 2 16 o o + 2 17 o - o 2 14 + o + 3 12 o o o 3 10 - o o 3 16 o o o 3 11 o o o 3 15 o o o 4 15 o - o 4 16 o o o 4 11 o o o 4 10 o - o 4 12 + o o 5 14 o o + 5 10 - o o 5 17 - o o 5 11 o o o 5 13 o o o 6 11 o o o 6 15 o o o 6 13 o o o 6 12 + o o 6 10 o o o 7 17 - o - 7 14 o + o 7 13 o o - 7 16 o o o 8 13 o o o 8 11 o + o 8 10 o o o 8 17 o o o 9 14 o o o 9 12 o o o 9 15 o - o 9 16 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) Cl[Sm]1(Cl)O[Sm]O[Sm]2O[Sm](O1)(Cl)(Cl)O2\nCl (2c) Cl[Sm]1O[Sm](Cl)O[Sm](O[Sm](O1)Cl)Cl.Cl[Sm]\nSm (2c) [O][Sm](Cl)(Cl)([O])([O])[O].[Cl].[Cl].[Cl]", + "composition": "Cl2O2Sm2", + "cif_symmetrized": "data_SmClO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SmClO\n_chemical_formula_sum 'Sm2 Cl2 O2'\n_cell_volume 109.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.5 0.83 1.0\n Cl Cl1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmClO\n_chemical_formula_sum 'Sm2 Cl2 O2'\n_cell_volume 109.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.75 0.75 0.83 1.0\n Sm Sm5 1 0.25 0.25 0.17 1.0\n Cl Cl2 1 0.25 0.25 0.63 1.0\n Cl Cl3 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 5.3\nCl 2 3.1 1 32\nCl 1 3.1 2 32 3 180\nO 2 2.3 4 71 3 -140\nO 2 2.3 5 75 4 74", + "mbid": "mb-log-kvrh-01643", + "atom_sequences": "Sm Sm Cl Cl O O", + "atom_sequences_plusplus": "Sm Sm Cl Cl O O 4.01 4.01 6.79 90 90 90", + "crystal_text_llm": "4.0 4.0 6.8\n90 90 90\nSm\n0.75 0.75 0.83\nSm\n0.25 0.25 0.17\nCl\n0.25 0.25 0.63\nCl\n0.75 0.75 0.37\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Sm Sm Cl Cl O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o o - 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Immm\nSc (1c) [Ge][Sc]([Ge])([Ge])([Ge])([Ge])[Ge]\nGe (2g) [Sc]12[Sc@]34[Sc]561[Ni]172[Ge@@]26[Ge@@]63[Sc@@]31[Sc@]17[Ni]452[Sc@]631\nGe (2i) [Sc@@]123[Ni@]45[Ni]673[Ni]382[Ni@@]21[Sc@@]14[Ni]495[Ni]21([Sc@@]634)[Ge@@]789\nSc (2j) [Ge]12[Ni]3[Ge@@]45[Ni]6783[Sc@]39[Ge@]%102[Sc@]21[Ge]1[Ge@]32[Ni]2[Ni]569([Ni]4%10)[Ge@@]82[Ni]71\nNi (4l) [Sc]1[Ge]2[Sc]3[Ge@@]45[Ni@]61[Ge@@]17[Ni]8924[Ni]235[Sc]361[Ni@@]78[Ge@]923", + "composition": "Ge4Ni4Sc3", + "cif_symmetrized": "data_Sc3(NiGe)4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.92\n_cell_length_b 6.64\n_cell_length_c 12.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Sc3(NiGe)4\n_chemical_formula_sum 'Sc6 Ni8 Ge8'\n_cell_volume 336.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.5 0.37 1.0\n Sc Sc1 2 0.0 0.0 0.5 1.0\n Ni Ni2 8 0.0 0.3 0.18 1.0\n Ge Ge3 4 0.0 0.0 0.28 1.0\n Ge Ge4 4 0.0 0.2 0.0 1.0\n", + "cif_p1": "data_Sc3(NiGe)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 6.64\n_cell_length_c 7.54\n_cell_angle_alpha 116.12\n_cell_angle_beta 105.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3(NiGe)4\n_chemical_formula_sum 'Sc3 Ni4 Ge4'\n_cell_volume 168.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.87 0.87 0.75 1.0\n Sc Sc1 1 0.13 0.13 0.25 1.0\n Sc Sc2 1 0.0 0.5 0.0 1.0\n Ni Ni3 1 0.68 0.48 0.35 1.0\n Ni Ni4 1 0.32 0.13 0.65 1.0\n Ni Ni5 1 0.32 0.52 0.65 1.0\n Ni Ni6 1 0.68 0.87 0.35 1.0\n Ge Ge7 1 0.78 0.28 0.56 1.0\n Ge Ge8 1 0.22 0.72 0.44 1.0\n Ge Ge9 1 0.5 0.8 0.0 1.0\n Ge Ge10 1 0.5 0.2 1.0 1.0\n", + "zmatrix": "Sc\nSc 1 5.0\nSc 2 3.7 1 72\nNi 1 2.9 2 29 3 -57\nNi 2 2.9 4 97 1 -41\nNi 5 2.6 4 39 2 -106\nNi 4 2.6 1 63 3 42\nGe 6 2.4 5 57 4 -29\nGe 4 2.4 7 57 6 29\nGe 7 2.4 3 57 9 -163\nGe 5 2.4 8 112 6 -97", + "mbid": "mb-log-kvrh-01659", + "atom_sequences": "Sc Sc Sc Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sc Sc Sc Ni Ni Ni Ni Ge Ge Ge Ge 3.92 6.64 7.54 116 105 90", + "crystal_text_llm": "3.9 6.6 7.5\n116 105 90\nSc\n0.87 0.87 0.75\nSc\n0.13 0.13 0.25\nSc\n0.00 0.50 0.00\nNi\n0.68 0.48 0.35\nNi\n0.32 0.13 0.65\nNi\n0.32 0.52 0.65\nNi\n0.68 0.87 0.35\nGe\n0.78 0.28 0.56\nGe\n0.22 0.72 0.44\nGe\n0.50 0.80 0.00\nGe\n0.50 0.20 1.00", + "slices": "Sc Sc Sc Ni Ni Ni Ni Ge Ge Ge Ge 0 8 o o o 0 8 + o o 0 3 o o o 0 9 o o + 0 9 + o + 0 5 o o o 0 5 + o o 0 4 o + o 0 4 + + o 0 6 o o o 0 10 o + o 0 10 + + o 0 1 + + + 1 9 - - o 1 9 o - o 1 6 - - o 1 6 o - o 1 10 - o - 1 10 o o - 1 7 - o o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 5 o o o 2 7 - o - 2 4 - o - 2 4 o o - 2 3 - o o 2 3 o o o 2 10 - o - 2 10 o o - 2 9 - o o 2 9 o o o 2 5 - o - 2 5 o o - 2 6 - o o 2 6 o o o 2 8 o o o 3 10 o o - 3 6 o o o 3 8 o o o 3 8 + o o 3 5 o o o 3 5 + o o 3 7 o o o 4 8 o - o 4 6 - - o 4 6 o - o 4 5 o o o 4 7 - o o 4 7 o o o 4 10 o o o 5 7 - o o 5 7 o o o 5 8 o o o 5 9 o o + 6 9 o o o 6 8 o o o 6 8 + o o 6 7 o + o 9 10 o + - " + }, + { + "local_env": "P-3\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Mn]O[Re]", + "composition": "MnO8Re2", + "cif_symmetrized": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M P-3\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 147\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 207.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 2 0.33 0.67 0.27 1.0\n O O2 6 0.16 0.34 0.18 1.0\n O O3 2 0.33 0.67 0.53 1.0\n", + "cif_p1": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 207.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.0 0.0 0.0 1.0\n Re Re9 1 0.33 0.67 0.27 1.0\n Re Re10 1 0.67 0.33 0.73 1.0\n O O0 1 0.67 0.33 0.47 1.0\n O O1 1 0.33 0.67 0.53 1.0\n O O2 1 0.82 0.16 0.82 1.0\n O O3 1 0.16 0.34 0.18 1.0\n O O4 1 0.66 0.82 0.18 1.0\n O O5 1 0.18 0.84 0.18 1.0\n O O6 1 0.84 0.66 0.82 1.0\n O O7 1 0.34 0.18 0.82 1.0\n", + "zmatrix": "Mn\nRe 1 3.9\nRe 2 4.6 1 89\nO 3 1.7 2 48 1 50\nO 2 1.7 4 68 3 0\nO 3 1.8 4 109 5 178\nO 2 1.8 1 9 5 -12\nO 2 1.8 5 109 7 -120\nO 2 1.8 5 109 7 120\nO 3 1.8 4 109 6 120\nO 3 1.8 4 109 10 120", + "mbid": "mb-log-kvrh-01670", + "atom_sequences": "Mn Re Re O O O O O O O O", + "atom_sequences_plusplus": "Mn Re Re O O O O O O O O 5.94 5.94 6.77 90 90 120", + "crystal_text_llm": "5.9 5.9 6.8\n90 90 119\nMn\n0.00 0.00 0.00\nRe\n0.33 0.67 0.27\nRe\n0.67 0.33 0.73\nO\n0.67 0.33 0.47\nO\n0.33 0.67 0.53\nO\n0.82 0.16 0.82\nO\n0.16 0.34 0.18\nO\n0.66 0.82 0.18\nO\n0.18 0.84 0.18\nO\n0.84 0.66 0.82\nO\n0.34 0.18 0.82", + "slices": "Mn Re Re O O O O O O O O 0 7 - - o 0 5 - o - 0 6 o o o 0 9 - - - 0 8 o - o 0 10 o o - 1 6 o o o 1 8 o o o 1 7 o o o 1 4 o o o 2 10 o o o 2 5 o o o 2 3 o o o 2 9 o o o " + }, + { + "local_env": "P-42_1c\nNa (2a) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[Na]\nB (2b) [BH4]\nH (8e) [BH]", + "composition": "B2H8Na2", + "cif_symmetrized": "data_NaBH4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural NaBH4\n_chemical_formula_sum 'Na2 B2 H8'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.0 1.0\n B B1 2 0.0 0.0 0.5 1.0\n H H2 8 0.0 0.23 0.38 1.0\n", + "cif_p1": "data_NaBH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBH4\n_chemical_formula_sum 'Na2 B2 H8'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Na Na1 1 0.0 0.0 0.0 1.0\n B B2 1 0.5 0.5 0.0 1.0\n B B3 1 0.0 0.0 0.5 1.0\n H H4 1 0.99 0.23 0.38 1.0\n H H5 1 0.01 0.77 0.38 1.0\n H H6 1 0.23 0.01 0.62 1.0\n H H7 1 0.49 0.27 0.12 1.0\n H H8 1 0.27 0.51 0.88 1.0\n H H9 1 0.77 0.99 0.62 1.0\n H H10 1 0.73 0.49 0.88 1.0\n H H11 1 0.51 0.73 0.12 1.0\n", + "zmatrix": "Na\nNa 1 4.3\nB 1 2.9 2 46\nB 2 2.9 1 46 3 180\nH 1 2.5 3 74 4 106\nH 1 2.5 3 74 4 -74\nH 4 1.2 1 53 5 63\nH 3 1.2 1 55 2 -43\nH 1 2.5 7 65 6 82\nH 1 2.5 9 85 6 95\nH 9 2.0 1 66 10 -60\nH 3 1.2 8 110 1 0", + "mbid": "mb-log-kvrh-01672", + "atom_sequences": "Na Na B B H H H H H H H H", + "atom_sequences_plusplus": "Na Na B B H H H H H H H H 4.33 4.33 5.89 90 90 90", + "crystal_text_llm": "4.3 4.3 5.9\n90 90 90\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nB\n0.50 0.50 0.00\nB\n0.00 0.00 0.50\nH\n0.99 0.23 0.38\nH\n0.01 0.77 0.38\nH\n0.23 0.01 0.62\nH\n0.49 0.27 0.12\nH\n0.27 0.51 0.88\nH\n0.77 0.99 0.62\nH\n0.73 0.49 0.88\nH\n0.51 0.73 0.12", + "slices": "Na Na B B H H H H H H H H 0 7 o o o 0 4 - o o 0 4 o o o 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 8 o o o 0 10 o o o 0 9 o - o 0 9 o o o 0 11 o o o 0 2 o o o 0 2 o o + 1 10 - - - 1 10 - o - 1 9 - - - 1 11 - - o 1 11 o - o 1 7 - o o 1 7 o o o 1 4 - o o 1 8 o - - 1 8 o o - 1 5 o - o 1 6 o o - 1 3 o o - 1 3 o o o 2 7 o o o 2 8 o o - 2 10 o o - 2 11 o o o 3 9 - - o 3 4 - o o 3 5 o - o 3 6 o o o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Pr]1[Pr]2345[Ir]6789[Ir]%10%11%124[Ir]4%13%14%15[Pr]%16%17%181[Ir]1%19%20%21[Ir]%22%233([Ir]3%24%252[Ir]2%2656[B@@]59[Ir]74%17([B@@]8%10%14)[Ir]4%265[Ir]%1613([B@]%20%22%24)[B@@]%2524)[B@]1%21[Ir]2%13%18%19[Ir]%11%231[B@]%12%152\nB (2c) [Ir]12[Ir]3[Ir@@]45[Ir@@]62[Ir@@]21[Ir@@]34[B@@]562\nIr (3g) [Ir]12B3[Ir]42B1[Ir]1234B3[Ir]42B1[Ir]34", + "composition": "B2Ir3Pr", + "cif_symmetrized": "data_PrB2Ir3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrB2Ir3\n_chemical_formula_sum 'Pr1 B2 Ir3'\n_cell_volume 84.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ir Ir2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrB2Ir3\n_chemical_formula_sum 'Pr1 B2 Ir3'\n_cell_volume 84.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n Ir Ir3 1 0.5 0.5 0.5 1.0\n Ir Ir4 1 0.5 0.0 0.5 1.0\n Ir Ir5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Pr\nB 1 3.2\nB 2 3.2 1 60\nIr 2 2.3 3 45 1 -90\nIr 2 2.3 4 76 1 -73\nIr 3 2.3 4 76 1 73", + "mbid": "mb-log-kvrh-01677", + "atom_sequences": "Pr B B Ir Ir Ir", + "atom_sequences_plusplus": "Pr B B Ir Ir Ir 5.54 5.54 3.18 90 90 120", + "crystal_text_llm": "5.5 5.5 3.2\n90 90 119\nPr\n0.00 0.00 0.00\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00\nIr\n0.50 0.50 0.50\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Pr B B Ir Ir Ir 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 1 5 + o - 1 5 + o o 2 5 o o - 2 5 o o o 2 3 o o - 2 3 o o o 2 4 o + - 2 4 o + o " + }, + { + "local_env": "P-3m1\nCa (1b) [Zn]1[N][Zn]N([Zn][N]1)[Ca]N1[Zn][N][Zn][N][Zn]1\nN (2d) [Ca]1[Zn@]23[Ca][Zn@]45[Zn@@]62[Zn@]1([N@@]346)[Ca]5\nZn (2d) [Zn]1[N][Zn]2345[N]1([Zn]2[N]5)[Zn]3[N]4", + "composition": "CaN2Zn2", + "cif_symmetrized": "data_Ca(ZnN)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(ZnN)2\n_chemical_formula_sum 'Ca1 Zn2 N2'\n_cell_volume 63.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.5 1.0\n Zn Zn1 2 0.33 0.67 0.86 1.0\n N N2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Ca(ZnN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnN)2\n_chemical_formula_sum 'Ca1 Zn2 N2'\n_cell_volume 63.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.5 1.0\n Zn Zn1 1 0.67 0.33 0.14 1.0\n Zn Zn2 1 0.33 0.67 0.86 1.0\n N N3 1 0.67 0.33 0.76 1.0\n N N4 1 0.33 0.67 0.24 1.0\n", + "zmatrix": "Ca\nZn 1 3.0\nZn 1 3.0 2 108\nN 3 2.1 1 57 2 -62\nN 2 2.1 1 57 4 -100", + "mbid": "mb-log-kvrh-01681", + "atom_sequences": "Ca Zn Zn N N", + "atom_sequences_plusplus": "Ca Zn Zn N N 3.48 3.48 6.05 90 90 120", + "crystal_text_llm": "3.5 3.5 6.0\n89 89 119\nCa\n0.00 0.00 0.50\nZn\n0.67 0.33 0.14\nZn\n0.33 0.67 0.86\nN\n0.67 0.33 0.76\nN\n0.33 0.67 0.24", + "slices": "Ca Zn Zn N N 0 4 - - o 0 4 o - o 0 4 o o o 0 1 - - o 0 1 - o o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 1 4 o - o 1 4 o o o 1 4 + o o 1 3 o o - 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o + " + }, + { + "local_env": "I4/mmm\nHo (1a) [Si]12[Rh@@]34[Rh@@]51[Rh@@]16[Rh@@]73[Si@]34[Ho]489%10[Si@]%112[Rh@@]2%12[Rh@@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Ho][Si]56([Ho]2)[Rh]2784[Si]41([Ho][Si]8([Rh]32)([Ho]4)[Rh]6)[Rh]57\nSi (2e) [Ho]1[Si]234[Si]5671[Rh@]18[Ho@@]93[Ho]3%104[Ho@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "HoRh2Si2", + "cif_symmetrized": "data_Ho(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 9.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(SiRh)2\n_chemical_formula_sum 'Ho2 Si4 Rh4'\n_cell_volume 164.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ho(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.75\n_cell_angle_alpha 110.67\n_cell_angle_beta 110.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiRh)2\n_chemical_formula_sum 'Ho1 Si2 Rh2'\n_cell_volume 82.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ho\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 2 2.4 3 37 4 180", + "mbid": "mb-log-kvrh-01684", + "atom_sequences": "Ho Si Si Rh Rh", + "atom_sequences_plusplus": "Ho Si Si Rh Rh 4.06 4.06 5.75 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nHo\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ho Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nSb (4c) [Ga][Sb]([Sb])[Ga].[K][K].[K]\nSb (4c) [Ga][Sb]([Sb])[Sb].[K][K]\nSb (4c) [Ga][Sb]([Sb])[Sb].[K][K]\nK (4c) [K][Sb][K].[Sb][Ga][Sb].[K][Sb].[Sb].[Sb].[Sb].[Sb]\nGa (4c) [Sb][Ga]([Sb])[Sb].[Sb]\nSb (4c) [Sb][Sb]([Sb])[Sb].[Sb].[Sb]", + "composition": "Ga4K4Sb16", + "cif_symmetrized": "data_KGaSb4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.57\n_cell_length_b 4.28\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KGaSb4\n_chemical_formula_sum 'K4 Ga4 Sb16'\n_cell_volume 823.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.18 0.75 0.43 1.0\n Ga Ga1 4 0.18 0.25 0.13 1.0\n Sb Sb2 4 0.03 0.75 0.95 1.0\n Sb Sb3 4 0.07 0.25 0.75 1.0\n Sb Sb4 4 0.11 0.25 0.27 1.0\n Sb Sb5 4 0.17 0.25 0.6 1.0\n", + "cif_p1": "data_KGaSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 10.57\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaSb4\n_chemical_formula_sum 'K4 Ga4 Sb16'\n_cell_volume 823.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.68 0.93 1.0\n K K1 1 0.25 0.32 0.07 1.0\n K K2 1 0.75 0.18 0.57 1.0\n K K3 1 0.25 0.82 0.43 1.0\n Ga Ga4 1 0.75 0.82 0.13 1.0\n Ga Ga5 1 0.25 0.18 0.87 1.0\n Ga Ga6 1 0.75 0.32 0.37 1.0\n Ga Ga7 1 0.25 0.68 0.63 1.0\n Sb Sb8 1 0.75 0.33 0.9 1.0\n Sb Sb9 1 0.25 0.67 0.1 1.0\n Sb Sb10 1 0.75 0.83 0.6 1.0\n Sb Sb11 1 0.25 0.17 0.4 1.0\n Sb Sb12 1 0.75 0.89 0.27 1.0\n Sb Sb13 1 0.25 0.11 0.73 1.0\n Sb Sb14 1 0.75 0.39 0.23 1.0\n Sb Sb15 1 0.25 0.61 0.77 1.0\n Sb Sb16 1 0.75 0.03 0.05 1.0\n Sb Sb17 1 0.25 0.97 0.95 1.0\n Sb Sb18 1 0.75 0.53 0.45 1.0\n Sb Sb19 1 0.25 0.47 0.55 1.0\n Sb Sb20 1 0.75 0.43 0.75 1.0\n Sb Sb21 1 0.25 0.57 0.25 1.0\n Sb Sb22 1 0.75 0.93 0.75 1.0\n Sb Sb23 1 0.25 0.07 0.25 1.0\n", + "zmatrix": "K\nK 1 16.4\nK 1 8.5 2 26\nK 3 7.5 2 59 1 0\nGa 2 5.8 4 44 3 -130\nGa 1 5.8 3 44 4 130\nGa 3 3.9 4 50 2 20\nGa 4 3.9 3 50 1 -20\nSb 6 2.7 1 31 3 72\nSb 5 2.7 2 31 4 -72\nSb 8 2.7 4 66 1 -14\nSb 7 2.7 3 66 2 14\nSb 5 2.7 4 26 10 177\nSb 6 2.7 3 26 9 -177\nSb 7 2.7 2 26 10 -55\nSb 8 2.7 1 26 9 55\nSb 2 3.7 15 83 7 -84\nSb 1 3.7 16 83 8 84\nSb 7 2.7 4 29 11 -7\nSb 8 2.7 19 43 3 -41\nSb 9 2.9 16 42 6 99\nSb 10 2.9 15 42 5 -99\nSb 11 2.9 8 92 16 -31\nSb 12 2.9 7 92 15 31", + "mbid": "mb-log-kvrh-01688", + "atom_sequences": "K K K K Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "K K K K Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 4.28 10.57 18.21 90 90 90", + "crystal_text_llm": "4.3 10.6 18.2\n90 90 90\nK\n0.75 0.68 0.93\nK\n0.25 0.32 0.07\nK\n0.75 0.18 0.57\nK\n0.25 0.82 0.43\nGa\n0.75 0.82 0.13\nGa\n0.25 0.18 0.87\nGa\n0.75 0.32 0.37\nGa\n0.25 0.68 0.63\nSb\n0.75 0.33 0.90\nSb\n0.25 0.67 0.10\nSb\n0.75 0.83 0.60\nSb\n0.25 0.17 0.40\nSb\n0.75 0.89 0.27\nSb\n0.25 0.11 0.73\nSb\n0.75 0.39 0.23\nSb\n0.25 0.61 0.77\nSb\n0.75 0.03 0.05\nSb\n0.25 0.97 0.95\nSb\n0.75 0.53 0.45\nSb\n0.25 0.47 0.55\nSb\n0.75 0.43 0.75\nSb\n0.25 0.57 0.25\nSb\n0.75 0.93 0.75\nSb\n0.25 0.07 0.25", + "slices": "K K K K Ga Ga Ga Ga Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 0 15 o o o 0 15 + o o 0 9 o o + 0 9 + o + 0 17 o o o 0 17 + o o 0 0 + o o 0 20 o o o 0 8 o o o 0 22 o o o 0 16 o + + 0 4 o o + 1 16 - o o 1 16 o o o 1 8 - o - 1 8 o o - 1 14 - o o 1 14 o o o 1 1 + o o 1 5 o o - 1 17 o - - 1 23 o o o 1 21 o o o 1 9 o o o 2 11 o o o 2 11 + o o 2 13 o o o 2 13 + o o 2 19 o o o 2 19 + o o 2 2 + o o 2 22 o - o 2 10 o - o 2 18 o o o 2 6 o o o 2 20 o o o 3 18 - o o 3 18 o o o 3 12 - o o 3 12 o o o 3 10 - o o 3 10 o o o 3 3 + o o 3 21 o o o 3 19 o o o 3 7 o o o 3 23 o + o 3 11 o + o 4 9 o o o 4 9 + o o 4 16 o + o 4 12 o o o 5 8 - o o 5 8 o o o 5 13 o o o 5 17 o - o 6 11 o o o 6 11 + o o 6 14 o o o 6 18 o o o 7 10 - o o 7 10 o o o 7 19 o o o 7 15 o o o 8 20 o o o 9 21 o o o 10 22 o o o 11 23 o o o 12 23 o + o 12 23 + + o 13 22 - - o 13 22 o - o 14 21 o o o 14 21 + o o 15 20 - o o 15 20 o o o 16 17 o - - 16 17 + - - 18 19 o o o 18 19 + o o " + }, + { + "local_env": "I4/mcm\nAu (2a) [Tl][Au]12([Tl])[Tl][Au]342([Tl]1)[Tl][Au]4([Tl]3)([Tl])[Tl]\nTl (4h) [Tl]1[Tl][Au@]23[Tl][Au]1[Au@@]14[Tl]2[Au@]3([Tl]4)[Tl][Tl]1.[Tl]", + "composition": "Au2Tl4", + "cif_symmetrized": "data_Tl2Au\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Tl2Au\n_chemical_formula_sum 'Tl8 Au4'\n_cell_volume 321.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 8 0.15 0.35 0.5 1.0\n Au Au1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Tl2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 6.01\n_cell_length_c 6.01\n_cell_angle_alpha 76.73\n_cell_angle_beta 61.38\n_cell_angle_gamma 61.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2Au\n_chemical_formula_sum 'Tl4 Au2'\n_cell_volume 160.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl2 1 0.15 0.5 0.19 1.0\n Tl Tl3 1 0.35 0.81 0.5 1.0\n Tl Tl4 1 0.65 0.19 0.5 1.0\n Tl Tl5 1 0.85 0.5 0.81 1.0\n Au Au0 1 0.25 0.0 0.0 1.0\n Au Au1 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Tl\nTl 1 3.7\nTl 2 3.3 1 64\nTl 2 3.7 3 64 1 -180\nAu 1 3.2 3 97 2 177\nAu 5 2.9 3 33 1 110", + "mbid": "mb-log-kvrh-01690", + "atom_sequences": "Tl Tl Tl Tl Au Au", + "atom_sequences_plusplus": "Tl Tl Tl Tl Au Au 5.76 6.01 6.01 76 61 61", + "crystal_text_llm": "5.8 6.0 6.0\n76 61 61\nTl\n0.15 0.50 0.19\nTl\n0.35 0.81 0.50\nTl\n0.65 0.19 0.50\nTl\n0.85 0.50 0.81\nAu\n0.25 0.00 0.00\nAu\n0.75 0.00 0.00", + "slices": "Tl Tl Tl Tl Au Au 0 4 o o o 0 4 o + o 0 2 - o o 0 2 o o o 0 5 - + o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 1 - o o 0 1 o o o 1 2 o o o 1 2 - + o 1 2 o + o 1 3 - o o 1 3 o o o 1 4 o + o 1 4 o + + 1 5 - + + 1 5 o + o 2 4 o o + 2 4 + o o 2 3 - o o 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nNb (2d) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1[Nb][Nb]1.[Li]O[Li].[Li]", + "composition": "Li2Nb2O4", + "cif_symmetrized": "data_LiNbO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiNbO2\n_chemical_formula_sum 'Li2 Nb2 O4'\n_cell_volume 79.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Nb Nb1 2 0.33 0.67 0.75 1.0\n O O2 4 0.33 0.67 0.12 1.0\n", + "cif_p1": "data_LiNbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO2\n_chemical_formula_sum 'Li2 Nb2 O4'\n_cell_volume 79.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Nb Nb6 1 0.33 0.67 0.75 1.0\n Nb Nb7 1 0.67 0.33 0.25 1.0\n O O2 1 0.33 0.67 0.12 1.0\n O O3 1 0.33 0.67 0.38 1.0\n O O4 1 0.67 0.33 0.62 1.0\n O O5 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Li\nLi 1 5.3\nNb 2 3.1 1 147\nNb 1 3.1 2 33 3 60\nO 1 2.1 4 43 2 90\nO 2 2.1 4 43 5 -45\nO 2 2.1 3 43 6 90\nO 3 2.2 7 77 2 137", + "mbid": "mb-log-kvrh-01704", + "atom_sequences": "Li Li Nb Nb O O O O", + "atom_sequences_plusplus": "Li Li Nb Nb O O O O 2.94 2.94 10.6 90 90 120", + "crystal_text_llm": "2.9 2.9 10.6\n90 90 119\nLi\n0.00 0.00 0.00\nLi\n0.00 0.00 0.50\nNb\n0.33 0.67 0.75\nNb\n0.67 0.33 0.25\nO\n0.33 0.67 0.12\nO\n0.33 0.67 0.38\nO\n0.67 0.33 0.62\nO\n0.67 0.33 0.88", + "slices": "Li Li Nb Nb O O O O 0 4 - - o 0 4 o - o 0 4 o o o 0 7 - o - 0 7 - - - 0 7 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 6 - o o 2 6 o o o 2 6 o + o 2 7 - o o 2 7 o o o 2 7 o + o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Sm]12S[Sm]2S1.F[Sm]1(F)S[Sm](S1)(F)F\nSm (2c) F[Sm]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Sm]1S[Sm]234[S]1([Sm]S2)([Sm](S3)F)[Sm](S4)(F)F", + "composition": "F2S2Sm2", + "cif_symmetrized": "data_SmSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SmSF\n_chemical_formula_sum 'Sm2 S2 F2'\n_cell_volume 105.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.5 0.77 1.0\n S S1 2 0.0 0.5 0.35 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSF\n_chemical_formula_sum 'Sm2 S2 F2'\n_cell_volume 105.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.75 0.75 0.77 1.0\n Sm Sm5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.65 1.0\n S S3 1 0.75 0.75 0.35 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 4.7\nS 1 2.9 2 36\nS 2 2.9 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", + "mbid": "mb-log-kvrh-01707", + "atom_sequences": "Sm Sm S S F F", + "atom_sequences_plusplus": "Sm Sm S S F F 3.89 3.89 6.94 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nSm\n0.75 0.75 0.77\nSm\n0.25 0.25 0.23\nS\n0.25 0.25 0.65\nS\n0.75 0.75 0.35\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Sm Sm S S F F 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Cmcm\nCu (2c) [O][Cu]([O])([O])[O]\nK (2c) [O][K].[O].[O].[O].[O].[O]\nO (4f) [Cu]O[Cu]", + "composition": "Cu2K2O4", + "cif_symmetrized": "data_KCuO2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.54\n_cell_length_b 11.65\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural KCuO2\n_chemical_formula_sum 'K4 Cu4 O8'\n_cell_volume 290.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.3 0.25 1.0\n Cu Cu1 4 0.0 0.0 0.25 1.0\n O O2 8 0.0 0.11 0.5 1.0\n", + "cif_p1": "data_KCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 5.49\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuO2\n_chemical_formula_sum 'K2 Cu2 O4'\n_cell_volume 145.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.3 0.75 0.61 1.0\n K K5 1 0.7 0.25 0.39 1.0\n Cu Cu6 1 1.0 0.25 0.99 1.0\n Cu Cu7 1 0.0 0.75 0.01 1.0\n O O0 1 0.89 0.5 0.79 1.0\n O O1 1 0.11 0.5 0.21 1.0\n O O2 1 0.89 1.0 0.79 1.0\n O O3 1 0.11 0.0 0.21 1.0\n", + "zmatrix": "K\nK 1 3.8\nCu 2 3.5 1 71\nCu 1 3.5 2 71 3 180\nO 3 1.8 2 49 1 -40\nO 4 1.8 1 49 2 40\nO 5 2.7 1 62 3 -132\nO 6 2.7 2 62 4 132", + "mbid": "mb-log-kvrh-01725", + "atom_sequences": "K K Cu Cu O O O O", + "atom_sequences_plusplus": "K K Cu Cu O O O O 4.54 5.49 6.25 90 111 90", + "crystal_text_llm": "4.5 5.5 6.3\n90 111 90\nK\n0.30 0.75 0.61\nK\n0.70 0.25 0.39\nCu\n1.00 0.25 0.99\nCu\n0.00 0.75 0.01\nO\n0.89 0.50 0.79\nO\n0.11 0.50 0.21\nO\n0.89 1.00 0.79\nO\n0.11 0.00 0.21", + "slices": "K K Cu Cu O O O O 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o + o 0 3 o o + 0 3 + o + 0 6 - o o 0 6 o o o 1 7 o o o 1 7 + o o 1 5 o o o 1 5 + o o 1 2 - o - 1 2 o o - 1 6 o - o 1 4 o o o 2 6 o - o 2 4 o o o 2 7 + o + 2 5 + o + 3 4 - o - 3 6 - o - 3 5 o o o 3 7 o + o " + }, + { + "local_env": "Pnma\nPt (4c) [Er@]123[Er]456[Er]781[Er]193[Pt]3%1068[Er]624[Er@]21[Er]1%106[Er]573[Er@]921\nEr (4c) [Er]1234[Er@]56[Pt]783[Er]39%104[Pt]4%112[Er@]21[Pt]1%125[Er]5%136[Er]79%11%12[Pt]6%13([Er@@]21[Er@]346)[Er@@]8%105\nEr (4c) [Er]12[Pt]3[Er]4[Er]562[Pt@@]21[Er]178[Er]9%10%113[Er@@]3%12[Pt@@]%139[Er]9%11([Er]521[Pt@]469)[Er]8%12%13[Pt@]7%103", + "composition": "Er8Pt4", + "cif_symmetrized": "data_Er2Pt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.09\n_cell_length_b 4.74\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Er2Pt\n_chemical_formula_sum 'Er8 Pt4'\n_cell_volume 293.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.01 0.75 0.67 1.0\n Er Er1 4 0.14 0.75 0.08 1.0\n Pt Pt2 4 0.24 0.75 0.41 1.0\n", + "cif_p1": "data_Er2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 7.09\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Pt\n_chemical_formula_sum 'Er8 Pt4'\n_cell_volume 293.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.75 0.14 0.92 1.0\n Er Er1 1 0.25 0.86 0.08 1.0\n Er Er2 1 0.75 0.64 0.58 1.0\n Er Er3 1 0.25 0.36 0.42 1.0\n Er Er4 1 0.75 0.01 0.33 1.0\n Er Er5 1 0.25 0.99 0.67 1.0\n Er Er6 1 0.75 0.51 0.17 1.0\n Er Er7 1 0.25 0.49 0.83 1.0\n Pt Pt8 1 0.75 0.74 0.91 1.0\n Pt Pt9 1 0.25 0.26 0.09 1.0\n Pt Pt10 1 0.75 0.24 0.59 1.0\n Pt Pt11 1 0.25 0.76 0.41 1.0\n", + "zmatrix": "Er\nEr 1 9.2\nEr 1 4.6 2 21\nEr 3 3.4 2 61 1 0\nEr 4 3.5 3 92 1 -67\nEr 3 3.5 4 92 2 67\nEr 4 3.4 2 49 3 -68\nEr 3 3.4 1 49 4 68\nPt 3 2.9 8 57 6 78\nPt 4 2.9 7 57 5 -78\nPt 5 2.8 3 29 1 0\nPt 6 2.8 4 29 2 0", + "mbid": "mb-log-kvrh-01726", + "atom_sequences": "Er Er Er Er Er Er Er Er Pt Pt Pt Pt", + "atom_sequences_plusplus": "Er Er Er Er Er Er Er Er Pt Pt Pt Pt 4.74 7.09 8.72 90 90 90", + "crystal_text_llm": "4.7 7.1 8.7\n90 90 90\nEr\n0.75 0.14 0.92\nEr\n0.25 0.86 0.08\nEr\n0.75 0.64 0.58\nEr\n0.25 0.36 0.42\nEr\n0.75 0.01 0.33\nEr\n0.25 0.99 0.67\nEr\n0.75 0.51 0.17\nEr\n0.25 0.49 0.83\nPt\n0.75 0.74 0.91\nPt\n0.25 0.26 0.09\nPt\n0.75 0.24 0.59\nPt\n0.25 0.76 0.41", + "slices": "Er Er Er Er Er Er Er Er Pt Pt Pt Pt 0 5 o - o 0 5 + - o 0 1 o - + 0 1 + - + 0 7 o o o 0 7 + o o 0 9 o o + 0 9 + o + 0 8 o - o 0 10 o o o 0 6 o o + 0 4 o o + 1 8 - o - 1 8 o o - 1 6 - o o 1 6 o o o 1 4 - + o 1 4 o + o 1 7 o o - 1 11 o o o 1 9 o + o 1 5 o o - 2 3 o o o 2 3 + o o 2 7 o o o 2 7 + o o 2 11 o o o 2 11 + o o 2 5 o o o 2 5 + o o 2 10 o o o 2 4 o + o 2 8 o o o 2 6 o o o 3 4 - o o 3 4 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 9 o o o 3 5 o - o 3 11 o o o 3 7 o o o 4 11 o - o 4 11 + - o 4 5 o - o 4 5 + - o 4 9 o o o 4 9 + o o 4 6 o - o 4 6 o o o 4 10 o o o 5 8 - o o 5 8 o o o 5 10 - + o 5 10 o + o 5 11 o o o 5 7 o o o 5 7 o + o 6 9 o o o 6 9 + o o 6 7 o o - 6 7 + o - 6 11 o o o 6 11 + o o 6 8 o o - 7 10 - o o 7 10 o o o 7 8 - o o 7 8 o o o 7 9 o o + " + }, + { + "local_env": "Cmcm\nPd (2a) S1[Pd]2[Pd]341(S2)S[Pd]4S3\nBa (2c) [S][Ba][S].[S].[S].[S].[S].[S].[S]\nS (4g) [Ba]S1([Ba])[Pd][Pd]1", + "composition": "Ba2Pd2S4", + "cif_symmetrized": "data_BaPdS2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.86\n_cell_length_b 10.78\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BaPdS2\n_chemical_formula_sum 'Ba4 Pd4 S8'\n_cell_volume 424.37\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.35 0.75 1.0\n Pd Pd1 4 0.0 0.0 0.0 1.0\n S S2 8 0.24 0.09 0.75 1.0\n", + "cif_p1": "data_BaPdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 6.39\n_cell_length_c 6.39\n_cell_angle_alpha 115.03\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdS2\n_chemical_formula_sum 'Ba2 Pd2 S4'\n_cell_volume 212.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.75 0.35 0.65 1.0\n Ba Ba7 1 0.25 0.65 0.35 1.0\n Pd Pd4 1 0.5 0.0 0.0 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n S S0 1 0.75 0.86 0.67 1.0\n S S1 1 0.25 0.14 0.33 1.0\n S S2 1 0.75 0.33 0.14 1.0\n S S3 1 0.25 0.67 0.86 1.0\n", + "zmatrix": "Ba\nBa 1 4.3\nPd 1 4.1 2 58\nPd 3 2.9 2 69 1 127\nS 1 3.2 2 52 3 136\nS 3 2.4 4 53 2 57\nS 3 2.4 1 52 2 68\nS 2 3.2 1 52 5 -88", + "mbid": "mb-log-kvrh-01734", + "atom_sequences": "Ba Ba Pd Pd S S S S", + "atom_sequences_plusplus": "Ba Ba Pd Pd S S S S 5.74 6.39 6.39 115 90 90", + "crystal_text_llm": "5.7 6.4 6.4\n115 90 90\nBa\n0.75 0.35 0.65\nBa\n0.25 0.65 0.35\nPd\n0.50 0.00 0.00\nPd\n0.00 0.00 0.00\nS\n0.75 0.86 0.67\nS\n0.25 0.14 0.33\nS\n0.75 0.33 0.14\nS\n0.25 0.67 0.86", + "slices": "Ba Ba Pd Pd S S S S 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o o + 0 4 o - o 0 4 o o o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 5 o o o 1 5 o + o 1 7 o o - 1 7 o o o 2 7 o - - 2 5 o o o 2 4 o - - 2 6 o o o 3 4 - - - 3 6 - o o 3 7 o - - 3 5 o o o " + }, + { + "local_env": "Fmmm\nPt (1a) [S][Pt]([S])([S])[S]\nPt (2e) [S][Pt]([S])([S])[S]\nRb (2i) [Rb][S@@]1[Pt]S[Pt][S@]([Rb])[Pt]S[Pt]S[Pt](S[Pt]1)[Rb].[S][Rb].[S]\nS (4m) [Pt][S]([Pt])[Pt]", + "composition": "Pt3Rb2S4", + "cif_symmetrized": "data_Rb2Pt3S4\n_symmetry_space_group_name_H-M Fmmm\n_cell_length_a 6.51\n_cell_length_b 11.01\n_cell_length_c 13.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 69\n_chemical_formula_structural Rb2Pt3S4\n_chemical_formula_sum 'Rb8 Pt12 S16'\n_cell_volume 955.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y, -z+1/2'\n 14 '-x+1/2, y, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, -z'\n 19 '-x+1/2, -y+1/2, z'\n 20 'x+1/2, y+1/2, -z'\n 21 'x+1/2, -y+1/2, -z'\n 22 '-x+1/2, y+1/2, z'\n 23 '-x+1/2, y+1/2, -z'\n 24 'x+1/2, -y+1/2, z'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, -z+1/2'\n 27 '-x, -y+1/2, z+1/2'\n 28 'x, y+1/2, -z+1/2'\n 29 'x, -y+1/2, -z+1/2'\n 30 '-x, y+1/2, z+1/2'\n 31 '-x, y+1/2, -z+1/2'\n 32 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 8 0.0 0.0 0.35 1.0\n Pt Pt1 8 0.25 0.25 0.0 1.0\n Pt Pt2 4 0.0 0.0 0.0 1.0\n S S3 16 0.0 0.17 0.11 1.0\n", + "cif_p1": "data_Rb2Pt3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4\n_cell_length_b 6.4\n_cell_length_c 7.41\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.9\n_cell_angle_gamma 118.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Pt3S4\n_chemical_formula_sum 'Rb2 Pt3 S4'\n_cell_volume 238.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.35 0.35 0.7 1.0\n Rb Rb5 1 0.65 0.65 0.3 1.0\n Pt Pt6 1 0.0 0.5 0.0 1.0\n Pt Pt7 1 0.5 0.0 0.0 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n S S0 1 0.72 0.06 0.78 1.0\n S S1 1 0.28 0.94 0.22 1.0\n S S2 1 0.94 0.28 0.22 1.0\n S S3 1 0.06 0.72 0.78 1.0\n", + "zmatrix": "Rb\nRb 1 4.2\nPt 2 3.8 1 90\nPt 2 3.8 3 93 1 90\nPt 4 3.2 3 31 2 129\nS 1 3.7 4 69 2 -125\nS 3 2.4 2 70 5 163\nS 4 2.4 2 70 6 -67\nS 1 3.7 7 57 3 -113", + "mbid": "mb-log-kvrh-01747", + "atom_sequences": "Rb Rb Pt Pt Pt S S S S", + "atom_sequences_plusplus": "Rb Rb Pt Pt Pt S S S S 6.4 6.4 7.41 102 102 118", + "crystal_text_llm": "6.4 6.4 7.4\n102 102 118\nRb\n0.35 0.35 0.70\nRb\n0.65 0.65 0.30\nPt\n0.00 0.50 0.00\nPt\n0.50 0.00 0.00\nPt\n0.00 0.00 0.00\nS\n0.72 0.06 0.78\nS\n0.28 0.94 0.22\nS\n0.94 0.28 0.22\nS\n0.06 0.72 0.78", + "slices": "Rb Rb Pt Pt Pt S S S S 0 7 - o o 0 1 - - o 0 1 o o o 0 1 o o + 0 4 o o + 0 4 + + + 0 5 - o o 0 5 o + o 0 5 o o o 0 3 o + + 0 3 o o + 0 2 o o + 0 2 + o + 0 8 o o o 0 8 o - o 0 8 + o o 0 6 o - o 1 4 o o o 1 4 + + o 1 2 o o o 1 2 + o o 1 7 - o o 1 7 o + o 1 7 o o o 1 3 o + o 1 3 o o o 1 6 o o o 1 6 o - o 1 6 + o o 1 5 o + o 1 8 + o o 2 5 - o - 2 8 o o - 2 7 - o o 2 6 o o o 3 8 o - - 3 6 o - o 3 5 o o - 3 7 o o o 4 5 - o - 4 7 - o o 4 8 o - - 4 6 o - o " + }, + { + "local_env": "I4/mmm\nZn (1a) [N][Zn][N]\nBa (2e) [N][Ba][N].[N].[N].[N]\nN (2e) [N][Zn]", + "composition": "Ba2N2Zn", + "cif_symmetrized": "data_Ba2ZnN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 13.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2ZnN2\n_chemical_formula_sum 'Ba4 Zn2 N4'\n_cell_volume 232.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Ba2ZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 7.18\n_cell_angle_alpha 107.1\n_cell_angle_beta 107.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ZnN2\n_chemical_formula_sum 'Ba2 Zn1 N2'\n_cell_volume 116.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.66 0.66 0.31 1.0\n Ba Ba4 1 0.34 0.34 0.69 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n N N0 1 0.86 0.86 0.72 1.0\n N N1 1 0.14 0.14 0.28 1.0\n", + "zmatrix": "Ba\nBa 1 3.9\nZn 1 3.6 2 74\nN 1 2.7 2 50 3 -180\nN 3 1.8 2 0 1 180", + "mbid": "mb-log-kvrh-01761", + "atom_sequences": "Ba Ba Zn N N", + "atom_sequences_plusplus": "Ba Ba Zn N N 4.22 4.22 7.18 107 107 90", + "crystal_text_llm": "4.2 4.2 7.2\n107 107 89\nBa\n0.66 0.66 0.31\nBa\n0.34 0.34 0.69\nZn\n0.00 0.00 0.00\nN\n0.86 0.86 0.72\nN\n0.14 0.14 0.28", + "slices": "Ba Ba Zn N N 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - - - 2 4 o o o " + }, + { + "local_env": "I4/mmm\nCe (1a) [Si]12[Rh@@]34[Rh@@]51[Rh@]16[Rh@]73[Si@]34[Ce]489%10[Si@]%112[Rh@@]2%12[Rh@]%13%11[Si@@]39[Rh@@]3%13[Rh@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Rh][Si]567[Rh]89%104[Si]1([Ce]5)([Ce]6)[Rh]8[Si]9([Ce]2)([Ce]3)[Rh]7%10\nSi (2e) [Ce]1[Si]234[Si]5671[Rh@]18[Ce@@]93[Ce]3%104[Ce@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "CeRh2Si2", + "cif_symmetrized": "data_Ce(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(SiRh)2\n_chemical_formula_sum 'Ce2 Si4 Rh4'\n_cell_volume 170.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ce(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.83\n_cell_angle_alpha 110.57\n_cell_angle_beta 110.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(SiRh)2\n_chemical_formula_sum 'Ce1 Si2 Rh2'\n_cell_volume 85.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ce\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-01762", + "atom_sequences": "Ce Si Si Rh Rh", + "atom_sequences_plusplus": "Ce Si Si Rh Rh 4.1 4.1 5.83 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 90\nCe\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ce Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4_1/amd\nHo (2a) [O][Ho]([O])([O])([O])([O])[O].[O].[O]\nP (2b) [O]P(=O)([O])[O]\nO (8h) O=[P]", + "composition": "Ho2O8P2", + "cif_symmetrized": "data_HoPO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.94\n_cell_length_b 6.94\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural HoPO4\n_chemical_formula_sum 'Ho4 P4 O16'\n_cell_volume 290.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.17 0.34 1.0\n", + "cif_p1": "data_HoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 105.95\n_cell_angle_beta 105.95\n_cell_angle_gamma 116.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoPO4\n_chemical_formula_sum 'Ho2 P2 O8'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.12 0.88 0.25 1.0\n Ho Ho11 1 0.88 0.12 0.75 1.0\n P P8 1 0.38 0.62 0.75 1.0\n P P9 1 0.62 0.38 0.25 1.0\n O O0 1 0.79 0.36 0.08 1.0\n O O1 1 0.71 0.79 0.92 1.0\n O O2 1 0.36 0.79 0.58 1.0\n O O3 1 0.79 0.71 0.42 1.0\n O O4 1 0.29 0.21 0.08 1.0\n O O5 1 0.21 0.64 0.92 1.0\n O O6 1 0.21 0.29 0.58 1.0\n O O7 1 0.64 0.21 0.42 1.0\n", + "zmatrix": "Ho\nHo 1 7.9\nP 1 3.8 2 28\nP 3 3.8 2 50 1 0\nO 4 1.6 2 104 3 165\nO 3 1.6 4 76 2 58\nO 3 1.6 1 15 6 0\nO 4 1.6 5 103 6 35\nO 4 1.6 5 113 8 122\nO 3 1.6 6 113 7 -122\nO 3 1.6 10 103 6 122\nO 4 1.6 2 15 9 0", + "mbid": "mb-log-kvrh-01764", + "atom_sequences": "Ho Ho P P O O O O O O O O", + "atom_sequences_plusplus": "Ho Ho P P O O O O O O O O 5.76 5.76 5.76 105 105 116", + "crystal_text_llm": "5.8 5.8 5.8\n105 105 116\nHo\n0.12 0.88 0.25\nHo\n0.88 0.12 0.75\nP\n0.38 0.62 0.75\nP\n0.62 0.38 0.25\nO\n0.79 0.36 0.08\nO\n0.71 0.79 0.92\nO\n0.36 0.79 0.58\nO\n0.79 0.71 0.42\nO\n0.29 0.21 0.08\nO\n0.21 0.64 0.92\nO\n0.21 0.29 0.58\nO\n0.64 0.21 0.42", + "slices": "Ho Ho P P O O O O O O O O 0 5 - o - 0 7 - o o 0 4 - o o 0 8 o + o 0 10 o + o 0 9 o o - 0 6 o o o 0 11 o + o 1 6 o - o 1 11 o o o 1 4 o o + 1 7 o - o 1 5 o - o 1 10 + o o 1 9 + o o 1 8 + o + 2 6 o o o 2 9 o o o 2 10 o o o 2 5 o o o 3 8 o o o 3 7 o o o 3 4 o o o 3 11 o o o " + }, + { + "local_env": "P-62m\nNi (1b) [Ga]12[Ti]34[Ga]5[Ti]61[Ga]1[Ni]7825[Ga]3[Ti]1([Ga]47)[Ga]68\nNi (2c) [Ti]12[Ni]3[Ti]456[Ti]783[Ni]39%104[Ga]1[Ti@]12[Ni]2[Ti]71([Ti]692[Ga]53)[Ga]8%10\nGa (3f) [Ni]12[Ga]3[Ni]4[Ti@]56[Ti@]71[Ni@]15[Ti]587[Ti@]72[Ni]235[Ti@@]47[Ti]6182\nTi (3g) [Ga]12[Ni]345[Ga]6[Ti@]71[Ni@@]12[Ti]285([Ni@@]67[Ga]12)[Ni@@]12[Ga]3[Ti]351[Ga]4[Ni@@]83[Ga]25", + "composition": "Ga3Ni3Ti3", + "cif_symmetrized": "data_TiGaNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TiGaNi\n_chemical_formula_sum 'Ti3 Ga3 Ni3'\n_cell_volume 125.6\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.61 0.5 1.0\n Ga Ga1 3 0.0 0.27 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiGaNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaNi\n_chemical_formula_sum 'Ti3 Ga3 Ni3'\n_cell_volume 125.6\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.61 0.5 1.0\n Ti Ti1 1 0.39 0.39 0.5 1.0\n Ti Ti2 1 0.61 0.0 0.5 1.0\n Ga Ga6 1 0.0 0.27 0.0 1.0\n Ga Ga7 1 0.73 0.73 0.0 1.0\n Ga Ga8 1 0.27 0.0 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n Ni Ni4 1 0.33 0.67 0.0 1.0\n Ni Ni5 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 3.6\nTi 2 3.6 1 161\nGa 1 2.8 2 51 3 -47\nGa 2 2.8 4 101 3 105\nGa 3 2.8 2 51 4 9\nNi 4 2.4 6 48 2 -79\nNi 4 2.5 5 30 1 35\nNi 6 2.5 5 30 3 -35", + "mbid": "mb-log-kvrh-01766", + "atom_sequences": "Ti Ti Ti Ga Ga Ga Ni Ni Ni", + "atom_sequences_plusplus": "Ti Ti Ti Ga Ga Ga Ni Ni Ni 6.81 6.81 3.13 90 90 120", + "crystal_text_llm": "6.8 6.8 3.1\n90 90 120\nTi\n0.00 0.61 0.50\nTi\n0.39 0.39 0.50\nTi\n0.61 0.00 0.50\nGa\n0.00 0.27 0.00\nGa\n0.73 0.73 0.00\nGa\n0.27 0.00 0.00\nNi\n0.00 0.00 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00", + "slices": "Ti Ti Ti Ga Ga Ga Ni Ni Ni 0 8 - o o 0 8 - o + 0 4 - o o 0 4 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 5 o + o 0 5 o + + 0 7 o o o 0 7 o o + 0 0 o o + 1 3 o o o 1 3 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 4 o o o 1 4 o o + 1 1 o o + 2 7 o - o 2 7 o - + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 2 4 o - o 2 4 o - + 2 3 + o o 2 3 + o + 2 2 o o + 2 6 + o o 3 8 - o o 3 6 o o - 3 6 o o o 3 7 o o o 4 7 o o o 4 8 o o o 4 6 + + - 4 6 + + o 5 6 o o - 5 6 o o o 5 7 o - o 5 8 o o o " + }, + { + "local_env": "Cmmm\nGa (1a) [Ga]1[Zr]234[Zr]561([Ga]2)[Ga][Zr]127([Ga]5)[Ga]6[Zr]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (1c) [Ga]1[Zr]234[Zr]561([Ga]2)[Ga][Zr]127([Ga]5)[Ga]6[Zr]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nZr (2i) [Ga][Zr]1([Ga])([Ga])([Ga])[Ga]2[Ga]3[Zr]42[Ga]1[Ga]4[Ga][Zr][Ga]3\nGa (2j) [Ga]1[Zr]2[Ga][Zr]3[Ga][Zr@]45[Ga][Zr]1[Zr@@]12[Ga]2[Zr@@]34[Ga]1[Ga]52", + "composition": "Ga4Zr2", + "cif_symmetrized": "data_ZrGa2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.02\n_cell_length_b 13.02\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ZrGa2\n_chemical_formula_sum 'Zr4 Ga8'\n_cell_volume 217.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.35 0.0 1.0\n Ga Ga1 4 0.0 0.18 0.5 1.0\n Ga Ga2 2 0.0 0.0 0.0 1.0\n Ga Ga3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ZrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.16\n_cell_length_c 6.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa2\n_chemical_formula_sum 'Zr2 Ga4'\n_cell_volume 108.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.65 0.0 0.3 1.0\n Zr Zr5 1 0.35 0.0 0.7 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.82 0.5 0.64 1.0\n Ga Ga3 1 0.18 0.5 0.36 1.0\n", + "zmatrix": "Zr\nZr 1 3.3\nGa 1 2.8 2 97\nGa 1 2.9 3 61 2 -124\nGa 2 2.9 1 59 4 -63\nGa 5 2.7 1 60 2 -74", + "mbid": "mb-log-kvrh-01782", + "atom_sequences": "Zr Zr Ga Ga Ga Ga", + "atom_sequences_plusplus": "Zr Zr Ga Ga Ga Ga 4.02 4.16 6.81 90 107 90", + "crystal_text_llm": "4.0 4.2 6.8\n90 107 90\nZr\n0.65 0.00 0.30\nZr\n0.35 0.00 0.70\nGa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.82 0.50 0.64\nGa\n0.18 0.50 0.36", + "slices": "Zr Zr Ga Ga Ga Ga 0 3 o - o 0 3 o o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 2 o o o 0 2 + o o 0 1 o o o 0 1 + o o 0 4 o - o 0 4 o o o 1 5 o - o 1 5 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 o o + 1 2 + o + 1 3 o - + 1 3 o o + 2 4 - - - 2 4 - o - 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 o - o 2 5 o o o 3 4 - o - 3 4 o o - 3 5 o o o 3 5 + o o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "C2/c\nF (4f) FF", + "composition": "F4", + "cif_symmetrized": "data_F2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 6.1\n_cell_length_b 3.66\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural F2\n_chemical_formula_sum F8\n_cell_volume 152.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 8 0.25 0.33 0.41 1.0\n", + "cif_p1": "data_F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.89\n_cell_angle_alpha 84.22\n_cell_angle_beta 84.22\n_cell_angle_gamma 61.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural F2\n_chemical_formula_sum F4\n_cell_volume 76.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.91 0.58 0.09 1.0\n F F1 1 0.42 0.09 0.41 1.0\n F F2 1 0.09 0.42 0.91 1.0\n F F3 1 0.58 0.91 0.59 1.0\n", + "zmatrix": "F\nF 1 3.5\nF 2 3.7 1 119\nF 3 3.5 2 61 1 0", + "mbid": "mb-log-kvrh-01784", + "atom_sequences": "F F F F", + "atom_sequences_plusplus": "F F F F 3.56 3.56 6.89 84 84 61", + "crystal_text_llm": "3.6 3.6 6.9\n84 84 61\nF\n0.91 0.58 0.09\nF\n0.42 0.09 0.41\nF\n0.09 0.42 0.91\nF\n0.58 0.91 0.59", + "slices": "F F F F 0 2 + o - 1 3 o - o " + }, + { + "local_env": "Pnma\nMg (4c) [Hg]1[Mg][Hg@]23[Mg][Hg@]([Mg]1)([Mg]2)[Mg][Hg@@]12[Mg][Hg@@]([Mg]3)([Mg]1)[Mg]2\nMg (4c) [Hg]1[Mg][Hg]2([Mg]1)[Mg][Hg]134[Mg][Hg][Mg][Hg]([Mg]2)([Mg]1)([Mg]3)[Mg]4\nHg (4c) [Mg][Mg][Hg]12([Mg])([Mg][Mg][Mg]1)[Mg][Mg][Mg]2.[Mg]", + "composition": "Hg4Mg8", + "cif_symmetrized": "data_Mg2Hg\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.18\n_cell_length_b 4.69\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Mg2Hg\n_chemical_formula_sum 'Mg8 Hg4'\n_cell_volume 260.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.05 0.75 0.71 1.0\n Mg Mg1 4 0.18 0.75 0.06 1.0\n Hg Hg2 4 0.21 0.75 0.38 1.0\n", + "cif_p1": "data_Mg2Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 6.18\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Hg\n_chemical_formula_sum 'Mg8 Hg4'\n_cell_volume 260.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.25 0.95 0.71 1.0\n Mg Mg1 1 0.75 0.05 0.29 1.0\n Mg Mg2 1 0.25 0.45 0.79 1.0\n Mg Mg3 1 0.75 0.55 0.21 1.0\n Mg Mg4 1 0.75 0.18 0.94 1.0\n Mg Mg5 1 0.25 0.82 0.06 1.0\n Mg Mg6 1 0.75 0.68 0.56 1.0\n Mg Mg7 1 0.25 0.32 0.44 1.0\n Hg Hg8 1 0.25 0.79 0.38 1.0\n Hg Hg9 1 0.75 0.21 0.62 1.0\n Hg Hg10 1 0.25 0.29 0.12 1.0\n Hg Hg11 1 0.75 0.71 0.88 1.0\n", + "zmatrix": "Mg\nMg 1 7.1\nMg 1 3.2 2 50\nMg 2 3.2 1 50 3 -180\nMg 3 3.2 1 128 2 87\nMg 4 3.2 2 128 1 -87\nMg 1 3.2 4 28 3 65\nMg 2 3.2 3 28 7 -94\nHg 7 2.9 6 28 8 -67\nHg 8 2.9 5 28 7 67\nHg 8 2.9 4 55 2 -77\nHg 7 2.9 3 55 1 77", + "mbid": "mb-log-kvrh-01795", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg 4.69 6.18 8.97 90 90 90", + "crystal_text_llm": "4.7 6.2 9.0\n90 90 90\nMg\n0.25 0.95 0.71\nMg\n0.75 0.05 0.29\nMg\n0.25 0.45 0.79\nMg\n0.75 0.55 0.21\nMg\n0.75 0.18 0.94\nMg\n0.25 0.82 0.06\nMg\n0.75 0.68 0.56\nMg\n0.25 0.32 0.44\nHg\n0.25 0.79 0.38\nHg\n0.75 0.21 0.62\nHg\n0.25 0.29 0.12\nHg\n0.75 0.71 0.88", + "slices": "Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg 0 6 - o o 0 6 o o o 0 11 - o o 0 11 o o o 0 9 - + o 0 9 o + o 0 4 - + o 0 4 o + o 0 8 o o o 0 5 o o + 0 2 o o o 0 2 o + o 0 7 o + o 1 5 o - o 1 5 + - o 1 8 o - o 1 8 + - o 1 10 o o o 1 10 + o o 1 7 o o o 1 7 + o o 1 3 o - o 1 3 o o o 1 6 o - o 1 4 o o - 1 9 o o o 2 9 - o o 2 9 o o o 2 4 - o o 2 4 o o o 2 6 - o o 2 6 o o o 2 11 - o o 2 11 o o o 2 7 o o o 2 10 o o + 2 5 o o + 3 10 o o o 3 10 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 4 o o - 3 11 o o - 3 6 o o o 4 5 o - + 4 5 + - + 4 10 o o + 4 10 + o + 4 11 o - o 4 11 o o o 4 9 o o o 5 11 - o - 5 11 o o - 5 10 o o o 5 10 o + o 5 8 o o o 6 7 o o o 6 7 + o o 6 8 o o o 6 8 + o o 6 9 o o o 6 9 o + o 6 11 o o o 7 9 - o o 7 9 o o o 7 10 o o o 7 8 o - o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nNd (1a) [Nd]1[Tl]2[Nd@@]34[Tl]5[Nd][Tl]6[Nd@]78[Tl]1[Nd@@]12[Tl]4[Nd]26([Tl]3[Nd]5[Tl]82)[Tl]71\nTl (1b) [Nd]12[Tl]3[Nd]451[Nd]1673[Nd@@]32[Tl]2[Nd]89%103[Tl]6[Nd]36%11%10[Nd]%105([Tl]4[Nd]28%10[Tl]13)([Tl]76)[Tl]9%11", + "composition": "NdTl", + "cif_symmetrized": "data_NdTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdTl\n_chemical_formula_sum 'Nd1 Tl1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_NdTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdTl\n_chemical_formula_sum 'Nd1 Tl1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Nd\nTl 1 3.4", + "mbid": "mb-log-kvrh-01801", + "atom_sequences": "Nd Tl", + "atom_sequences_plusplus": "Nd Tl 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nNd\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Nd Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P3m1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Si]1[Al][Si]2[Al][Si]([Al]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Si]1[Al][Si]2[Al][Si]([Al]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nAl (1b) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1b) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nSi (1c) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1c) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3", + "composition": "Al5Ca5Si5", + "cif_symmetrized": "data_CaAlSi\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 21.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca5 Al5 Si5'\n_cell_volume 333.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.1 1.0\n Ca Ca1 2 0.0 0.0 0.3 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n Al Al3 2 0.33 0.67 0.59 1.0\n Al Al4 2 0.67 0.33 0.19 1.0\n Al Al5 1 0.67 0.33 0.0 1.0\n Si Si6 2 0.33 0.67 0.21 1.0\n Si Si7 2 0.67 0.33 0.39 1.0\n Si Si8 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 21.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca5 Al5 Si5'\n_cell_volume 333.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 1.0 1.0\n Ca Ca1 1 0.0 0.0 0.6 1.0\n Ca Ca2 1 0.0 0.0 0.4 1.0\n Ca Ca3 1 0.0 0.0 0.2 1.0\n Ca Ca4 1 0.0 0.0 0.8 1.0\n Al Al5 1 0.33 0.67 0.89 1.0\n Al Al6 1 0.33 0.67 0.71 1.0\n Al Al7 1 0.67 0.33 0.49 1.0\n Al Al8 1 0.67 0.33 0.3 1.0\n Al Al9 1 0.67 0.33 0.11 1.0\n Si Si10 1 0.67 0.33 0.69 1.0\n Si Si11 1 0.33 0.67 0.51 1.0\n Si Si12 1 0.33 0.67 0.09 1.0\n Si Si13 1 0.67 0.33 0.91 1.0\n Si Si14 1 0.33 0.67 0.3 1.0\n", + "zmatrix": "Ca\nCa 1 8.7\nCa 2 4.4 1 180\nCa 3 4.3 2 180 1 0\nCa 2 4.3 1 0 3 0\nAl 5 3.1 1 52 2 0\nAl 5 3.1 2 52 6 0\nAl 3 3.2 2 50 7 60\nAl 4 3.2 3 49 8 0\nAl 4 3.2 9 81 3 -180\nSi 7 2.5 2 62 5 75\nSi 8 2.5 2 63 3 74\nSi 10 2.5 4 73 9 -116\nSi 6 2.5 1 62 5 -75\nSi 9 2.4 3 68 4 69", + "mbid": "mb-log-kvrh-01807", + "atom_sequences": "Ca Ca Ca Ca Ca Al Al Al Al Al Si Si Si Si Si", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Al Al Al Al Al Si Si Si Si Si 4.21 4.21 21.78 90 90 120", + "crystal_text_llm": "4.2 4.2 21.8\n90 90 119\nCa\n0.00 0.00 1.00\nCa\n0.00 0.00 0.60\nCa\n0.00 0.00 0.40\nCa\n0.00 0.00 0.20\nCa\n0.00 0.00 0.80\nAl\n0.33 0.67 0.89\nAl\n0.33 0.67 0.71\nAl\n0.67 0.33 0.49\nAl\n0.67 0.33 0.30\nAl\n0.67 0.33 0.11\nSi\n0.67 0.33 0.69\nSi\n0.33 0.67 0.51\nSi\n0.33 0.67 0.09\nSi\n0.67 0.33 0.91\nSi\n0.33 0.67 0.30", + "slices": "Ca Ca Ca Ca Ca Al Al Al Al Al Si Si Si Si Si 0 5 - - o 0 5 o - o 0 5 o o o 0 12 - - + 0 12 o - + 0 12 o o + 0 13 - o o 0 13 - - o 0 13 o o o 0 9 - o + 0 9 - - + 0 9 o o + 1 11 - - o 1 11 o - o 1 11 o o o 1 6 - - o 1 6 o - o 1 6 o o o 1 7 - o o 1 7 - - o 1 7 o o o 1 10 - o o 1 10 - - o 1 10 o o o 2 14 - - o 2 14 o - o 2 14 o o o 2 11 - - o 2 11 o - o 2 11 o o o 2 8 - o o 2 8 - - o 2 8 o o o 2 7 - o o 2 7 - - o 2 7 o o o 3 12 - - o 3 12 o - o 3 12 o o o 3 14 - - o 3 14 o - o 3 14 o o o 3 9 - o o 3 9 - - o 3 9 o o o 3 8 - o o 3 8 - - o 3 8 o o o 4 6 - - o 4 6 o - o 4 6 o o o 4 5 - - o 4 5 o - o 4 5 o o o 4 10 - o o 4 10 - - o 4 10 o o o 4 13 - o o 4 13 - - o 4 13 o o o 5 13 - o o 5 13 o o o 5 13 o + o 6 10 - o o 6 10 o o o 6 10 o + o 7 11 o o o 7 11 o - o 7 11 + o o 8 14 o o o 8 14 o - o 8 14 + o o 9 12 o o o 9 12 o - o 9 12 + o o " + }, + { + "local_env": "Pnma\nMg (4c) [N][Mg][N].[N].[N].[N]\nTi (4c) [N][Ti]([N])([N])([N])[N]\nN (4c) [Ti]1[Mg][N@]2([Ti]1)[Mg][Ti]2\nN (4c) [Ti][N]1([Ti])[Mg][Mg][Mg]1", + "composition": "Mg4N8Ti4", + "cif_symmetrized": "data_MgTiN2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.12\n_cell_length_b 4.28\n_cell_length_c 7.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MgTiN2\n_chemical_formula_sum 'Mg4 Ti4 N8'\n_cell_volume 186.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.08 0.75 0.38 1.0\n Ti Ti1 4 0.08 0.75 0.87 1.0\n N N2 4 0.07 0.25 0.89 1.0\n N N3 4 0.1 0.25 0.36 1.0\n", + "cif_p1": "data_MgTiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 7.12\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiN2\n_chemical_formula_sum 'Mg4 Ti4 N8'\n_cell_volume 186.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.58 0.88 0.94 1.0\n Mg Mg1 1 0.42 0.12 0.44 1.0\n Mg Mg2 1 0.92 0.38 0.44 1.0\n Mg Mg3 1 0.08 0.62 0.94 1.0\n Ti Ti4 1 0.58 0.37 0.94 1.0\n Ti Ti5 1 0.42 0.63 0.44 1.0\n Ti Ti6 1 0.92 0.87 0.44 1.0\n Ti Ti7 1 0.08 0.13 0.94 1.0\n N N8 1 0.57 0.39 0.44 1.0\n N N9 1 0.43 0.61 0.94 1.0\n N N10 1 0.93 0.89 0.94 1.0\n N N11 1 0.07 0.11 0.44 1.0\n N N12 1 0.6 0.86 0.44 1.0\n N N13 1 0.4 0.14 0.94 1.0\n N N14 1 0.9 0.36 0.94 1.0\n N N15 1 0.1 0.64 0.44 1.0\n", + "zmatrix": "Mg\nMg 1 5.9\nMg 2 3.6 1 51\nMg 1 3.6 2 51 3 180\nTi 2 3.0 3 53 4 -37\nTi 1 3.0 5 52 4 -66\nTi 1 3.0 3 49 6 -103\nTi 2 3.0 4 49 5 103\nN 6 1.9 3 32 2 0\nN 5 1.9 4 32 1 0\nN 1 2.1 7 46 10 113\nN 2 2.1 8 46 9 -113\nN 6 2.0 7 28 1 63\nN 5 2.0 8 28 2 -63\nN 5 2.0 3 46 9 179\nN 6 2.0 4 46 10 -179", + "mbid": "mb-log-kvrh-01812", + "atom_sequences": "Mg Mg Mg Mg Ti Ti Ti Ti N N N N N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg Ti Ti Ti Ti N N N N N N N N 6.12 7.12 4.28 90 90 90", + "crystal_text_llm": "6.1 7.1 4.3\n90 90 90\nMg\n0.58 0.88 0.94\nMg\n0.42 0.12 0.44\nMg\n0.92 0.38 0.44\nMg\n0.08 0.62 0.94\nTi\n0.58 0.37 0.94\nTi\n0.42 0.63 0.44\nTi\n0.92 0.87 0.44\nTi\n0.08 0.13 0.94\nN\n0.57 0.39 0.44\nN\n0.43 0.61 0.94\nN\n0.93 0.89 0.94\nN\n0.07 0.11 0.44\nN\n0.60 0.86 0.44\nN\n0.40 0.14 0.94\nN\n0.90 0.36 0.94\nN\n0.10 0.64 0.44", + "slices": "Mg Mg Mg Mg Ti Ti Ti Ti N N N N N N N N 0 9 o o o 0 13 o + o 0 12 o o o 0 12 o o + 0 10 o o o 1 11 o o o 1 13 o o - 1 13 o o o 1 12 o - o 1 8 o o o 2 14 o o - 2 14 o o o 2 8 o o o 2 11 + o o 2 15 + o o 3 14 - o o 3 10 - o o 3 9 o o o 3 15 o o o 3 15 o o + 4 13 o o o 4 8 o o o 4 8 o o + 4 9 o o o 4 14 o o o 5 15 o o o 5 9 o o - 5 9 o o o 5 8 o o o 5 12 o o o 6 12 o o o 6 15 + o o 6 10 o o - 6 10 o o o 6 11 + + o 7 11 o o o 7 11 o o + 7 10 - - o 7 14 - o o 7 13 o o o " + }, + { + "local_env": "P-62m\nRh (1a) [Sn]12[Nd@]34[Sn]5[Nd@@]61[Sn]1[Rh]7825[Sn]3[Nd@@]1([Sn]47)[Sn]68\nRh (2d) [Nd]1234[Nd@]56[Sn@@]71[Nd]185[Nd]594[Nd]4%103[Sn@@]32[Nd]2614[Rh]75%103[Sn@]892\nNd (3f) [Sn]1[Rh]2[Sn][Rh]345[Nd]672([Rh]1[Sn]3)[Rh]([Sn]7[Rh]6[Sn]4)[Sn]5\nSn (3g) [Nd]1234[Nd]567[Sn]81[Rh]193[Nd]3%10%11[Nd]%12%132[Rh]245[Nd]46%12[Rh]53%13[Sn]92[Rh]278[Sn]1%10[Nd]%11452", + "composition": "Nd3Rh3Sn3", + "cif_symmetrized": "data_NdSnRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural NdSnRh\n_chemical_formula_sum 'Nd3 Sn3 Rh3'\n_cell_volume 203.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.59 0.0 1.0\n Sn Sn1 3 0.0 0.25 0.5 1.0\n Rh Rh2 2 0.33 0.67 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NdSnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSnRh\n_chemical_formula_sum 'Nd3 Sn3 Rh3'\n_cell_volume 203.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.59 0.0 1.0\n Nd Nd1 1 0.41 0.41 0.0 1.0\n Nd Nd2 1 0.59 0.0 0.0 1.0\n Sn Sn3 1 0.75 0.75 0.5 1.0\n Sn Sn4 1 0.0 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.0 0.5 1.0\n Rh Rh6 1 0.0 0.0 0.0 1.0\n Rh Rh7 1 0.67 0.33 0.5 1.0\n Rh Rh8 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.9\nNd 2 3.9 1 153\nSn 2 3.3 3 100 1 140\nSn 1 3.3 2 56 4 -89\nSn 5 3.2 3 24 2 -159\nRh 5 2.8 6 55 2 70\nRh 4 2.9 6 30 3 -40\nRh 5 2.9 4 30 2 -112", + "mbid": "mb-log-kvrh-01817", + "atom_sequences": "Nd Nd Nd Sn Sn Sn Rh Rh Rh", + "atom_sequences_plusplus": "Nd Nd Nd Sn Sn Sn Rh Rh Rh 7.5 7.5 4.19 90 90 120", + "crystal_text_llm": "7.5 7.5 4.2\n90 90 120\nNd\n0.00 0.59 0.00\nNd\n0.41 0.41 0.00\nNd\n0.59 0.00 0.00\nSn\n0.75 0.75 0.50\nSn\n0.00 0.25 0.50\nSn\n0.25 0.00 0.50\nRh\n0.00 0.00 0.00\nRh\n0.67 0.33 0.50\nRh\n0.33 0.67 0.50", + "slices": "Nd Nd Nd Sn Sn Sn Rh Rh Rh 0 7 - o - 0 7 - o o 0 3 - o - 0 3 - o o 0 6 o + o 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 0 8 o o - 0 8 o o o 1 4 o o - 1 4 o o o 1 6 o o o 1 8 o o - 1 8 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 2 8 o - - 2 8 o - o 2 7 o o - 2 7 o o o 2 5 o o - 2 5 o o o 2 3 o - - 2 3 o - o 2 4 + o - 2 4 + o o 2 6 + o o 3 8 o o o 3 7 o o o 3 6 + + o 3 6 + + + 3 5 + + o 3 4 + + o 4 7 - o o 4 6 o o o 4 6 o o + 4 5 o o o 4 8 o o o 5 6 o o o 5 6 o o + 5 8 o - o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nEr (1a) [Si]12[Rh@@]34[Rh@]51[Rh@@]16[Rh@@]73[Si@]34[Er]489%10[Si@]%112[Rh@]2%12[Rh@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Er][Si]56([Er]2)[Rh]2784[Si]41([Er][Si]8([Rh]32)([Er]4)[Rh]6)[Rh]57\nSi (2e) [Er]1[Si]234[Si]5671[Rh@]18[Er@@]93[Er]3%104[Er@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "ErRh2Si2", + "cif_symmetrized": "data_Er(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Er(SiRh)2\n_chemical_formula_sum 'Er2 Si4 Rh4'\n_cell_volume 163.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Er(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.74\n_cell_angle_alpha 110.69\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(SiRh)2\n_chemical_formula_sum 'Er1 Si2 Rh2'\n_cell_volume 81.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Er\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-01820", + "atom_sequences": "Er Si Si Rh Rh", + "atom_sequences_plusplus": "Er Si Si Rh Rh 4.06 4.06 5.74 110 110 90", + "crystal_text_llm": "4.1 4.1 5.7\n110 110 89\nEr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Er Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se][V]1([Se])[V]2([V]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Se2V", + "cif_symmetrized": "data_VSe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural VSe2\n_chemical_formula_sum 'V1 Se2'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_VSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSe2\n_chemical_formula_sum 'V1 Se2'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.67 0.33 0.77 1.0\n Se Se2 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "V\nSe 1 5.8\nSe 1 2.5 2 44", + "mbid": "mb-log-kvrh-01821", + "atom_sequences": "V Se Se", + "atom_sequences_plusplus": "V Se Se 3.35 3.35 7.0 90 90 120", + "crystal_text_llm": "3.4 3.4 7.0\n90 90 119\nV\n0.00 0.00 0.00\nSe\n0.67 0.33 0.77\nSe\n0.33 0.67 0.23", + "slices": "V Se Se 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "Immm\nV (1b) B1=BB2[V@@]3(B1B=B2)B1B=BB3B=B1\nV (2i) B12B3[V]4562B1[V@@]12[V@@]73[B@@]31[V@@]17B6B4B5[V@@]231\nB (2i) [V]12345[B@@]67[B@]82[V@@]23[V]391[V@@]14[V]4568[V]591[B@]73[V@]245\nB (2j) [V]12345[V]678[B@]94[B@]43[B@]56[V@]37[V@@]52[V@@]21[V]893[B@]452", + "composition": "B4V3", + "cif_symmetrized": "data_V3B4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 13.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural V3B4\n_chemical_formula_sum 'V6 B8'\n_cell_volume 119.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.19 1.0\n V V1 2 0.0 0.5 0.5 1.0\n B B2 4 0.0 0.0 0.36 1.0\n B B3 4 0.0 0.5 0.07 1.0\n", + "cif_p1": "data_V3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 6.95\n_cell_angle_alpha 102.65\n_cell_angle_beta 102.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3B4\n_chemical_formula_sum 'V3 B4'\n_cell_volume 59.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.0 0.0 1.0\n V V1 1 0.19 0.19 0.37 1.0\n V V2 1 0.81 0.81 0.63 1.0\n B B3 1 0.64 0.64 0.27 1.0\n B B4 1 0.36 0.36 0.73 1.0\n B B5 1 0.07 0.57 0.13 1.0\n B B6 1 0.93 0.43 0.87 1.0\n", + "zmatrix": "V\nV 1 2.9\nV 2 2.7 1 104\nB 2 2.2 3 55 1 -22\nB 3 2.2 2 55 4 -180\nB 4 1.8 2 66 1 69\nB 5 1.8 3 66 2 139", + "mbid": "mb-log-kvrh-01825", + "atom_sequences": "V V V B B B B", + "atom_sequences_plusplus": "V V V B B B B 2.98 3.04 6.95 102 102 90", + "crystal_text_llm": "3.0 3.0 6.9\n102 102 89\nV\n0.50 0.00 0.00\nV\n0.19 0.19 0.37\nV\n0.81 0.81 0.63\nB\n0.64 0.64 0.27\nB\n0.36 0.36 0.73\nB\n0.07 0.57 0.13\nB\n0.93 0.43 0.87", + "slices": "V V V B B B B 0 4 o - - 0 4 o o - 0 6 - - - 0 6 - o - 0 6 o - - 0 6 o o - 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 3 o - o 0 3 o o o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 2 4 o + o 2 4 + o o 2 4 + + o 2 6 o o o 2 6 o + o 3 5 o o o 3 5 + o o 4 6 - o o 4 6 o o o 5 6 - o - " + }, + { + "local_env": "Imm2\nIr (1a) [Li][Ir]1[Ir@]23[Ir][Ir@]42[Ir]23([Ir]31([Li])[Ir][Ir]23([Ir]4)[Li])[Li]\nLi (1b) [Li][Ir]123[Ir]4[Ir]1[Ir@@]14[Ir]4[Ir@]5([Ir]3[Ir]2[Ir@]5([Ir]14)[Li])[Li]\nIr (2d) [Li][Ir@]12[Ir@]3([Li])[Ir@@]45[Ir@]63[Ir@]32[Ir@]21[Ir]1[Ir]5[Ir]1[Ir]4632[Li]", + "composition": "Ir3Li", + "cif_symmetrized": "data_LiIr3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 2.7\n_cell_length_b 8.79\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural LiIr3\n_chemical_formula_sum 'Li2 Ir6'\n_cell_volume 111.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.98 1.0\n Ir Ir1 4 0.0 0.26 0.31 1.0\n Ir Ir2 2 0.0 0.0 1.0 1.0\n", + "cif_p1": "data_LiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.7\n_cell_length_b 4.7\n_cell_length_c 5.16\n_cell_angle_alpha 117.07\n_cell_angle_beta 105.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiIr3\n_chemical_formula_sum 'Li1 Ir3'\n_cell_volume 55.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.02 0.0 1.0\n Ir Ir1 1 0.24 0.93 0.48 1.0\n Ir Ir2 1 0.76 0.45 0.52 1.0\n Ir Ir3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Li\nIr 1 4.7\nIr 2 2.7 1 32\nIr 3 2.7 2 95 1 -160", + "mbid": "mb-log-kvrh-01829", + "atom_sequences": "Li Ir Ir Ir", + "atom_sequences_plusplus": "Li Ir Ir Ir 2.7 4.7 5.16 117 105 90", + "crystal_text_llm": "2.7 4.7 5.2\n117 105 89\nLi\n1.00 0.02 0.00\nIr\n0.24 0.93 0.48\nIr\n0.76 0.45 0.52\nIr\n0.50 0.50 1.00", + "slices": "Li Ir Ir Ir 0 2 o - - 0 2 o o o 0 2 + o o 0 1 o - - 0 1 + - - 0 1 + - o 0 3 o - - 0 3 o o - 0 3 + - - 0 3 + o - 0 0 + o o 1 3 - o - 1 3 o o - 1 3 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 1 + o o 2 3 o o - 2 3 o o o 2 3 + o o 2 2 + o o 3 3 + o o " + }, + { + "local_env": "C2/m\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nTe (2i) [Ga][Te][Ga].[Ga]\nTe (2i) [Ga][Te][Ga].[Ga]\nTe (2i) [Ga][Te][Ga].[Ga]", + "composition": "Ga6Te6", + "cif_symmetrized": "data_GaTe\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 18.23\n_cell_length_b 4.15\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga12 Te12'\n_cell_volume 785.15\n_cell_formula_units_Z 12\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.06 0.5 0.08 1.0\n Ga Ga1 4 0.14 0.0 0.42 1.0\n Ga Ga2 4 0.24 0.0 0.3 1.0\n Te Te3 4 0.04 0.5 0.32 1.0\n Te Te4 4 0.15 0.0 0.05 1.0\n Te Te5 4 0.16 0.0 0.67 1.0\n", + "cif_p1": "data_GaTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 9.35\n_cell_length_c 10.82\n_cell_angle_alpha 106.05\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga6 Te6'\n_cell_volume 392.58\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.14 0.28 0.42 1.0\n Ga Ga1 1 0.86 0.72 0.58 1.0\n Ga Ga2 1 0.24 0.48 0.3 1.0\n Ga Ga3 1 0.76 0.52 0.7 1.0\n Ga Ga4 1 0.56 0.13 0.08 1.0\n Ga Ga5 1 0.44 0.87 0.92 1.0\n Te Te6 1 0.15 0.31 0.05 1.0\n Te Te7 1 0.85 0.69 0.95 1.0\n Te Te8 1 0.16 0.33 0.67 1.0\n Te Te9 1 0.84 0.67 0.33 1.0\n Te Te10 1 0.54 0.09 0.32 1.0\n Te Te11 1 0.46 0.91 0.68 1.0\n", + "zmatrix": "Ga\nGa 1 4.5\nGa 1 2.5 2 59\nGa 2 2.5 1 59 3 180\nGa 3 4.0 1 74 2 114\nGa 4 4.0 2 74 1 -114\nTe 3 2.7 5 43 1 -129\nTe 4 2.7 6 43 2 129\nTe 1 2.7 4 45 8 -35\nTe 2 2.7 3 45 7 35\nTe 1 2.7 5 42 3 -150\nTe 2 2.7 6 42 4 150", + "mbid": "mb-log-kvrh-01839", + "atom_sequences": "Ga Ga Ga Ga Ga Ga Te Te Te Te Te Te", + "atom_sequences_plusplus": "Ga Ga Ga Ga Ga Ga Te Te Te Te Te Te 4.15 9.35 10.82 106 90 102", + "crystal_text_llm": "4.2 9.3 10.8\n106 90 102\nGa\n0.14 0.28 0.42\nGa\n0.86 0.72 0.58\nGa\n0.24 0.48 0.30\nGa\n0.76 0.52 0.70\nGa\n0.56 0.13 0.08\nGa\n0.44 0.87 0.92\nTe\n0.15 0.31 0.05\nTe\n0.85 0.69 0.95\nTe\n0.16 0.33 0.67\nTe\n0.84 0.67 0.33\nTe\n0.54 0.09 0.32\nTe\n0.46 0.91 0.68", + "slices": "Ga Ga Ga Ga Ga Ga Te Te Te Te Te Te 0 10 - o o 0 10 o o o 0 2 o o o 0 8 o o o 1 9 o o o 1 11 o o o 1 11 + o o 1 3 o o o 2 9 - o o 2 9 o o o 2 6 o o o 3 8 o o o 3 8 + o o 3 7 o o o 4 5 o - - 4 10 o o o 4 6 o o o 4 6 + o o 5 7 - o o 5 7 o o o 5 11 o o o " + }, + { + "local_env": "Cmcm\nAl (2b) [Al]1[Ce]2345[Al][Ce]6781[Al]14[Ce]45([Al]2)([Al]3)[Al][Ce]81([Al]6)([Al]7)[Al]4\nAl (2c) [Al][Ce]([Al][Ni]12([Al][Al]2)[Al][Al]1)([Al])([Al])[Al]\nCe (2c) [Al][Ce]123([Al])[Al][Ni]4([Al]1)[Al]1[Ni]([Al]2)([Al]3)[Al]41.[Al].[Al].[Al].[Al].[Al]\nNi (2c) [Al][Ni]1234[Al]5[Al][Ce]675[Al]3[Ce]37([Al]1[Al]23)[Al]46\nAl (4f) [Al][Ni@]12[Al][Ni]3[Al]452([Al]1[Ni@]4([Al]3)[Al])[Ce][Al][Ce]5", + "composition": "Al8Ce2Ni2", + "cif_symmetrized": "data_CeAl4Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.12\n_cell_length_b 15.6\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CeAl4Ni\n_chemical_formula_sum 'Ce4 Al16 Ni4'\n_cell_volume 423.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.11 0.25 1.0\n Al Al1 8 0.0 0.31 0.05 1.0\n Al Al2 4 0.0 0.08 0.75 1.0\n Al Al3 4 0.0 0.5 0.0 1.0\n Ni Ni4 4 0.0 0.23 0.75 1.0\n", + "cif_p1": "data_CeAl4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 6.59\n_cell_length_c 8.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl4Ni\n_chemical_formula_sum 'Ce2 Al8 Ni2'\n_cell_volume 211.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce10 1 0.11 0.75 0.23 1.0\n Ce Ce11 1 0.89 0.25 0.77 1.0\n Al Al0 1 0.5 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.08 0.25 0.15 1.0\n Al Al3 1 0.92 0.75 0.85 1.0\n Al Al4 1 0.69 0.05 0.38 1.0\n Al Al5 1 0.31 0.95 0.62 1.0\n Al Al6 1 0.31 0.55 0.62 1.0\n Al Al7 1 0.69 0.45 0.38 1.0\n Ni Ni8 1 0.77 0.75 0.55 1.0\n Ni Ni9 1 0.23 0.25 0.45 1.0\n", + "zmatrix": "Ce\nCe 1 5.7\nAl 1 5.6 2 66\nAl 1 3.2 3 30 2 120\nAl 3 2.9 4 55 1 11\nAl 2 3.3 1 64 5 180\nAl 3 3.0 5 61 2 8\nAl 6 3.0 1 36 2 -141\nAl 8 2.6 6 64 2 8\nAl 7 2.6 9 40 4 32\nNi 6 2.3 10 29 9 -98\nNi 5 2.3 9 29 7 46", + "mbid": "mb-log-kvrh-01843", + "atom_sequences": "Ce Ce Al Al Al Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Ce Ce Al Al Al Al Al Al Al Al Ni Ni 4.12 6.59 8.07 90 104 90", + "crystal_text_llm": "4.1 6.6 8.1\n90 104 90\nCe\n0.11 0.75 0.23\nCe\n0.89 0.25 0.77\nAl\n0.50 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.08 0.25 0.15\nAl\n0.92 0.75 0.85\nAl\n0.69 0.05 0.38\nAl\n0.31 0.95 0.62\nAl\n0.31 0.55 0.62\nAl\n0.69 0.45 0.38\nNi\n0.77 0.75 0.55\nNi\n0.23 0.25 0.45", + "slices": "Ce Ce Al Al Al Al Al Al Al Al Ni Ni 0 4 o o o 0 4 o + o 0 3 - o o 0 3 o o o 0 9 - o o 0 9 o o o 0 2 - + o 0 2 o + o 0 5 - o - 0 6 - + o 0 6 o + o 0 10 - o o 0 10 o o o 0 11 o o o 0 11 o + o 0 8 o o o 0 7 o o o 1 6 o o o 1 10 o - o 1 10 o o o 1 7 o - o 1 7 + - o 1 2 o o + 1 2 + o + 1 11 o o o 1 11 + o o 1 9 o o o 1 8 o o o 1 8 + o o 1 3 o o + 1 3 + o + 1 5 o - o 1 5 o o o 1 4 + o + 2 7 o - - 2 5 - - - 2 5 o - - 2 4 o o o 2 4 + o o 2 3 o - o 2 3 o o o 2 6 o o o 3 4 o o o 3 4 + o o 3 8 o o - 3 5 - o - 3 5 o o - 3 9 o o o 4 6 - o o 4 6 o o o 4 9 - o o 4 9 o o o 4 11 o o o 5 8 o o o 5 8 + o o 5 10 o o o 5 7 o o o 5 7 + o o 6 7 o - o 6 7 + - o 6 11 o o o 6 11 + o o 6 10 o - o 6 9 o o o 7 10 - o o 7 10 o o o 7 11 o + o 7 8 o o o 8 11 o o o 8 9 - o o 8 9 o o o 8 10 - o o 8 10 o o o 9 11 o o o 9 11 + o o 9 10 o o o " + }, + { + "local_env": "P-43m\nNb (1a) [Cu]1[S@]23[Cu][S@]45[Nb]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[Nb]2[Cu]341(S2)S[Nb]4S3\nS (4e) [Cu]1[Nb]23S1([Cu]2)[Cu]3", + "composition": "Cu3NbS4", + "cif_symmetrized": "data_NbCu3S4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural NbCu3S4\n_chemical_formula_sum 'Nb1 Cu3 S4'\n_cell_volume 169.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.5 1.0\n S S2 4 0.24 0.24 0.24 1.0\n", + "cif_p1": "data_NbCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCu3S4\n_chemical_formula_sum 'Nb1 Cu3 S4'\n_cell_volume 169.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", + "zmatrix": "Nb\nCu 1 2.8\nCu 1 2.8 2 90\nCu 1 2.8 2 90 3 90\nS 3 4.6 4 65 1 161\nS 5 4.0 2 49 4 -98\nS 5 4.0 6 60 2 60\nS 1 2.3 2 55 4 -45", + "mbid": "mb-log-kvrh-01856", + "atom_sequences": "Nb Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Nb Cu Cu Cu S S S S 5.53 5.53 5.53 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nNb\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", + "slices": "Nb Cu Cu Cu S S S S 0 4 - - o 0 5 - o - 0 3 - o o 0 3 o o o 0 6 o - - 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 7 o o o 1 4 - - o 1 5 - o o 1 6 o - o 1 7 o o o 2 5 - o - 2 4 - o o 2 7 o o o 2 6 o o - 3 6 o - - 3 7 o o o 3 4 o - o 3 5 o o - " + }, + { + "local_env": "I4/mmm\nPd (1a) Br[Pd](I)(I)(Br)(Br)Br\nCs (2d) Br[Cs].Br[Cs].Br[Cs].[Br].[Br].[Br].[Br].[Br].[I].[I].[I].[I]\nI (2e) II.[Br].[Br].[Br].[Br].[Pd]\nBr (4h) Br[Pd]", + "composition": "Br4Cs2I2Pd", + "cif_symmetrized": "data_Cs2Pd(IBr2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.7\n_cell_length_b 8.7\n_cell_length_c 9.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2Pd(IBr2)2\n_chemical_formula_sum 'Cs4 Pd2 I4 Br8'\n_cell_volume 691.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.5 0.25 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n I I2 4 0.0 0.0 0.34 1.0\n Br Br3 8 0.2 0.2 0.0 1.0\n", + "cif_p1": "data_Cs2Pd(IBr2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 7.66\n_cell_angle_alpha 106.83\n_cell_angle_beta 110.81\n_cell_angle_gamma 110.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Pd(IBr2)2\n_chemical_formula_sum 'Cs2 Pd1 I2 Br4'\n_cell_volume 345.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.75 0.25 1.0\n Cs Cs2 1 0.5 0.25 0.75 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n I I7 1 0.0 0.34 0.34 1.0\n I I8 1 0.0 0.66 0.66 1.0\n Br Br3 1 0.4 0.2 0.2 1.0\n Br Br4 1 0.0 0.2 0.8 1.0\n Br Br5 1 0.0 0.8 0.2 1.0\n Br Br6 1 0.6 0.8 0.8 1.0\n", + "zmatrix": "Cs\nCs 1 6.2\nPd 1 4.9 2 51\nI 3 3.1 1 62 2 65\nI 4 2.9 1 101 2 101\nBr 3 2.5 1 51 2 -50\nBr 2 3.9 5 43 4 -103\nBr 1 3.9 4 56 5 -54\nBr 2 3.9 1 37 5 -54", + "mbid": "mb-log-kvrh-01859", + "atom_sequences": "Cs Cs Pd I I Br Br Br Br", + "atom_sequences_plusplus": "Cs Cs Pd I I Br Br Br Br 7.66 7.66 7.66 106 110 110", + "crystal_text_llm": "7.7 7.7 7.7\n106 110 110\nCs\n0.50 0.75 0.25\nCs\n0.50 0.25 0.75\nPd\n0.00 0.00 0.00\nI\n0.00 0.34 0.34\nI\n0.00 0.66 0.66\nBr\n0.40 0.20 0.20\nBr\n0.00 0.20 0.80\nBr\n0.00 0.80 0.20\nBr\n0.60 0.80 0.80", + "slices": "Cs Cs Pd I I Br Br Br Br 0 6 o o - 0 6 + + o 0 4 o o - 0 4 + o o 0 3 o o o 0 3 + + o 0 5 o + o 0 5 o o o 0 1 o + o 0 1 o o - 0 7 o o o 0 7 + o o 0 8 o o - 0 8 o o o 1 5 o o o 1 5 o o + 1 7 o - o 1 7 + o + 1 6 o o o 1 6 + o o 1 4 o - o 1 4 + o o 1 8 o o o 1 8 o - o 1 3 o o o 1 3 + o + 2 8 - - - 2 6 o o - 2 7 o - o 2 5 o o o 2 3 o o o 2 4 o - - 3 4 o o o " + }, + { + "local_env": "P6/mmm\nSc (1a) [Sn][Sc]123([Sn])[Sn]4[Sn]3[Sn][Sn]2[Sn]1[Sn]4\nSn (2c) [Sn]123[Mn]4567[Mn]89%103[Mn]3%114[Sc]4%12%137[Mn]7%14%151[Mn]1%16%172[Sc]68%14([Sn]547)[Sn]9%16[Sc]2%103%17[Mn]%12%151[Sn]%11%132\nSn (2d) [Sn]1[Mn]2345[Sn]6[Mn]7895[Mn]5%103[Sn]2[Sn]2[Mn]3%11%121[Sn@@]47[Mn]1%12([Sn]63)([Mn]2%11([Sn]5)[Sn]1[Sn]8%10)[Sn]9\nSn (2e) [Mn]1234[Sn@]56[Sn@]71[Mn]1892[Sc]2%10%114[Mn]4%1235[Sn@@]36[Mn]56%10%12[Sn@]84[Mn]4892[Sn@@]71[Sn@]18[Mn]%1154[Sn@@]361.[Sn]\nMn (6i) [Sn]1[Mn]234[Mn]56789%10[Mn]%11%121[Sn]18[Sn]36[Mn]347[Sn]25[Sn]9%11[Mn]%10%121[Sn]3", + "composition": "Mn6ScSn6", + "cif_symmetrized": "data_Sc(MnSn)6\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural Sc(MnSn)6\n_chemical_formula_sum 'Sc1 Mn6 Sn6'\n_cell_volume 227.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 6 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.33 1.0\n Sn Sn3 2 0.33 0.67 0.0 1.0\n Sn Sn4 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_Sc(MnSn)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(MnSn)6\n_chemical_formula_sum 'Sc1 Mn6 Sn6'\n_cell_volume 227.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.75 1.0\n Mn Mn2 1 0.5 0.5 0.75 1.0\n Mn Mn3 1 0.0 0.5 0.75 1.0\n Mn Mn4 1 0.5 0.0 0.25 1.0\n Mn Mn5 1 0.5 0.5 0.25 1.0\n Mn Mn6 1 0.0 0.5 0.25 1.0\n Sn Sn7 1 0.0 0.0 0.67 1.0\n Sn Sn8 1 0.0 0.0 0.33 1.0\n Sn Sn9 1 0.33 0.67 0.5 1.0\n Sn Sn10 1 0.67 0.33 0.5 1.0\n Sn Sn11 1 0.33 0.67 0.0 1.0\n Sn Sn12 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Sc\nMn 1 7.3\nMn 2 2.7 1 79\nMn 3 2.7 2 120 1 71\nMn 1 3.5 2 29 3 118\nMn 5 2.7 1 67 3 -42\nMn 6 2.7 1 67 4 -42\nSn 3 2.8 4 61 2 17\nSn 6 2.8 7 61 5 -17\nSn 4 2.7 7 35 3 30\nSn 2 2.7 5 35 3 -30\nSn 7 2.7 6 60 1 -66\nSn 5 2.7 6 60 1 66", + "mbid": "mb-log-kvrh-01869", + "atom_sequences": "Sc Mn Mn Mn Mn Mn Mn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sc Mn Mn Mn Mn Mn Mn Sn Sn Sn Sn Sn Sn 5.41 5.41 8.96 90 90 120", + "crystal_text_llm": "5.4 5.4 9.0\n90 90 120\nSc\n0.00 0.00 0.00\nMn\n0.50 0.00 0.75\nMn\n0.50 0.50 0.75\nMn\n0.00 0.50 0.75\nMn\n0.50 0.00 0.25\nMn\n0.50 0.50 0.25\nMn\n0.00 0.50 0.25\nSn\n0.00 0.00 0.67\nSn\n0.00 0.00 0.33\nSn\n0.33 0.67 0.50\nSn\n0.67 0.33 0.50\nSn\n0.33 0.67 0.00\nSn\n0.67 0.33 0.00", + "slices": "Sc Mn Mn Mn Mn Mn Mn Sn Sn Sn Sn Sn Sn 0 2 - - - 0 2 o o - 0 11 - - o 0 11 o - o 0 11 o o o 0 5 - - o 0 5 o o o 0 3 o o - 0 3 o - - 0 1 - o - 0 1 o o - 0 6 o o o 0 6 o - o 0 12 - o o 0 12 - - o 0 12 o o o 0 4 - o o 0 4 o o o 0 7 o o - 0 8 o o o 1 3 o - o 1 3 + o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 9 o - o 1 11 o - + 1 10 o o o 1 12 o o + 2 7 o o o 2 7 + + o 2 9 o o o 2 11 o o + 2 3 o o o 2 3 + o o 2 10 o o o 2 12 o o + 3 10 - o o 3 12 - o + 3 7 o + o 3 7 o o o 3 9 o o o 3 11 o o + 4 6 o - o 4 6 + o o 4 8 o o o 4 8 + o o 4 5 o o o 4 5 o - o 4 11 o - o 4 9 o - o 4 12 o o o 4 10 o o o 5 8 o o o 5 8 + + o 5 11 o o o 5 9 o o o 5 6 o o o 5 6 + o o 5 12 o o o 5 10 o o o 6 12 - o o 6 10 - o o 6 8 o + o 6 8 o o o 6 11 o o o 6 9 o o o 7 8 o o o 9 10 - o o 9 10 o o o 9 10 o + o 11 12 - o o 11 12 o o o 11 12 o + o " + }, + { + "local_env": "I422\nSr (1a) [Te][Sr][Te].[Te].[Te].[Te].[Te].[Te].[Te]\nAl (2c) [Te][Al]([Te])([Te])[Te]\nTe (4j) [Al][Te][Al].[Sr].[Sr]", + "composition": "Al2SrTe4", + "cif_symmetrized": "data_Sr(AlTe2)2\n_symmetry_space_group_name_H-M I422\n_cell_length_a 8.43\n_cell_length_b 8.43\n_cell_length_c 6.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 97\n_chemical_formula_structural Sr(AlTe2)2\n_chemical_formula_sum 'Sr2 Al4 Te8'\n_cell_volume 478.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.5 0.0 1.0\n Te Te2 8 0.17 0.33 0.75 1.0\n", + "cif_p1": "data_Sr(AlTe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.73\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 76.02\n_cell_angle_beta 60.56\n_cell_angle_gamma 60.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AlTe2)2\n_chemical_formula_sum 'Sr1 Al2 Te4'\n_cell_volume 239.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.75 1.0 0.0 1.0\n Al Al0 1 0.25 0.5 0.5 1.0\n Al Al1 1 0.75 0.5 0.5 1.0\n Te Te3 1 0.17 0.5 0.16 1.0\n Te Te4 1 0.33 0.84 0.5 1.0\n Te Te5 1 0.67 0.16 0.5 1.0\n Te Te6 1 0.83 0.5 0.84 1.0\n", + "zmatrix": "Sr\nAl 1 5.4\nAl 2 3.4 1 51\nTe 2 2.7 3 129 1 45\nTe 2 2.7 3 51 1 -45\nTe 3 2.7 2 51 5 180\nTe 3 2.7 6 114 5 122", + "mbid": "mb-log-kvrh-01875", + "atom_sequences": "Sr Al Al Te Te Te Te", + "atom_sequences_plusplus": "Sr Al Al Te Te Te Te 6.73 6.85 6.85 76 60 60", + "crystal_text_llm": "6.7 6.8 6.8\n76 60 60\nSr\n0.75 1.00 0.00\nAl\n0.25 0.50 0.50\nAl\n0.75 0.50 0.50\nTe\n0.17 0.50 0.16\nTe\n0.33 0.84 0.50\nTe\n0.67 0.16 0.50\nTe\n0.83 0.50 0.84", + "slices": "Sr Al Al Te Te Te Te 0 6 o o - 0 6 o + - 0 4 o o o 0 4 + o - 0 2 o o o 0 2 o + - 0 3 o + o 0 3 + o o 0 5 o + - 0 5 o + o 0 1 o + o 0 1 + o - 1 3 o o o 1 6 - o o 1 5 o o o 1 4 o o o 2 5 o o o 2 4 o o o 2 3 + o o 2 6 o o o " + }, + { + "local_env": "C2/c\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nV (4f) [O][V]([O])([O])[O]\nO (4f) [V]O[Mn]\nO (4f) [V]O[Mn].[Mn]\nO (4f) [V]O[V]", + "composition": "Mn2O12V4", + "cif_symmetrized": "data_MnV2O6\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.31\n_cell_length_b 9.31\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn4 V8 O24'\n_cell_volume 530.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.09 0.25 1.0\n V V1 8 0.2 0.41 0.24 1.0\n O O2 8 0.12 0.08 0.64 1.0\n O O3 8 0.14 0.5 0.94 1.0\n O O4 8 0.15 0.24 0.21 1.0\n", + "cif_p1": "data_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 6.94\n_cell_length_c 5.94\n_cell_angle_alpha 74.41\n_cell_angle_beta 105.59\n_cell_angle_gamma 95.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 265.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.09 0.09 0.75 1.0\n Mn Mn1 1 0.91 0.91 0.25 1.0\n V V2 1 0.21 0.61 0.76 1.0\n V V3 1 0.39 0.79 0.26 1.0\n V V4 1 0.61 0.21 0.74 1.0\n V V5 1 0.79 0.39 0.24 1.0\n O O6 1 0.04 0.8 0.64 1.0\n O O7 1 0.09 0.38 0.79 1.0\n O O8 1 0.2 0.96 0.14 1.0\n O O9 1 0.36 0.64 0.56 1.0\n O O10 1 0.38 0.09 0.71 1.0\n O O11 1 0.36 0.64 0.06 1.0\n O O12 1 0.64 0.36 0.94 1.0\n O O13 1 0.62 0.91 0.29 1.0\n O O14 1 0.64 0.36 0.44 1.0\n O O15 1 0.8 0.04 0.86 1.0\n O O16 1 0.91 0.62 0.21 1.0\n O O17 1 0.96 0.2 0.36 1.0\n", + "zmatrix": "Mn\nMn 1 8.2\nV 1 3.7 2 47\nV 3 3.4 2 28 1 -81\nV 1 3.7 3 70 4 55\nV 5 3.4 2 41 4 106\nO 3 1.7 4 87 1 -125\nO 3 1.7 1 19 7 49\nO 4 1.7 7 63 3 174\nO 3 1.8 4 19 7 -175\nO 5 1.7 1 19 8 -166\nO 4 1.8 9 106 10 119\nO 5 1.8 11 109 10 57\nO 4 1.7 2 19 9 -49\nO 6 1.8 5 19 11 66\nO 5 1.7 11 111 13 117\nO 6 1.7 2 19 15 -160\nO 6 1.7 17 111 15 -117", + "mbid": "mb-log-kvrh-01878", + "atom_sequences": "Mn Mn V V V V O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn V V V V O O O O O O O O O O O O 6.94 6.94 5.94 74 105 95", + "crystal_text_llm": "6.9 6.9 5.9\n74 105 95\nMn\n0.09 0.09 0.75\nMn\n0.91 0.91 0.25\nV\n0.21 0.61 0.76\nV\n0.39 0.79 0.26\nV\n0.61 0.21 0.74\nV\n0.79 0.39 0.24\nO\n0.04 0.80 0.64\nO\n0.09 0.38 0.79\nO\n0.20 0.96 0.14\nO\n0.36 0.64 0.56\nO\n0.38 0.09 0.71\nO\n0.36 0.64 0.06\nO\n0.64 0.36 0.94\nO\n0.62 0.91 0.29\nO\n0.64 0.36 0.44\nO\n0.80 0.04 0.86\nO\n0.91 0.62 0.21\nO\n0.96 0.20 0.36", + "slices": "Mn Mn V V V V O O O O O O O O O O O O 0 6 o - o 0 15 - o o 0 17 - o o 0 7 o o o 0 8 o - + 0 10 o o o 1 13 o o o 1 15 o + - 1 16 o o o 1 6 + o o 1 8 + o o 1 17 o + o 2 7 o o o 2 6 o o o 2 9 o o o 2 11 o o + 3 11 o o o 3 9 o o o 3 8 o o o 3 13 o o o 4 10 o o o 4 15 o o o 4 14 o o o 4 12 o o o 5 12 o o - 5 14 o o o 5 17 o o o 5 16 o o o " + }, + { + "local_env": "Cc\nP (2a) [O]P(=O)([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]", + "composition": "Co2O8P2", + "cif_symmetrized": "data_CoPO4\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 8.65\n_cell_length_b 5.34\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co4 P4 O16'\n_cell_volume 388.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.5 0.2 0.25 1.0\n P P1 4 0.38 0.3 0.87 1.0\n O O2 4 0.2 0.24 0.88 1.0\n O O3 4 0.37 0.42 0.31 1.0\n O O4 4 0.43 0.13 0.76 1.0\n O O5 4 0.5 0.27 0.04 1.0\n", + "cif_p1": "data_CoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 8.77\n_cell_length_c 5.08\n_cell_angle_alpha 76.14\n_cell_angle_beta 63.36\n_cell_angle_gamma 76.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co2 P2 O8'\n_cell_volume 194.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2 0.25 0.3 1.0\n Co Co1 1 0.8 0.75 0.7 1.0\n P P2 1 0.18 0.63 0.07 1.0\n P P3 1 0.57 0.13 0.68 1.0\n O O4 1 0.06 0.74 0.3 1.0\n O O5 1 0.27 0.46 0.22 1.0\n O O6 1 0.29 0.19 0.94 1.0\n O O7 1 0.47 0.12 0.44 1.0\n O O8 1 0.44 0.69 0.79 1.0\n O O9 1 0.8 0.24 0.56 1.0\n O O10 1 0.94 0.62 0.97 1.0\n O O11 1 0.72 0.96 0.77 1.0\n", + "zmatrix": "Co\nCo 1 7.0\nP 1 3.2 2 55\nP 1 3.1 3 112 2 -6\nO 3 1.6 1 120 2 -51\nO 3 1.5 1 22 5 62\nO 4 1.5 1 87 6 84\nO 4 1.6 1 26 7 140\nO 2 1.9 5 36 6 -78\nO 4 1.6 7 109 8 122\nO 2 1.9 9 103 10 -65\nO 2 1.9 9 109 11 -116", + "mbid": "mb-log-kvrh-01879", + "atom_sequences": "Co Co P P O O O O O O O O", + "atom_sequences_plusplus": "Co Co P P O O O O O O O O 5.08 8.77 5.08 76 63 76", + "crystal_text_llm": "5.1 8.8 5.1\n76 63 76\nCo\n0.20 0.25 0.30\nCo\n0.80 0.75 0.70\nP\n0.18 0.63 0.07\nP\n0.57 0.13 0.68\nO\n0.06 0.74 0.30\nO\n0.27 0.46 0.22\nO\n0.29 0.19 0.94\nO\n0.47 0.12 0.44\nO\n0.44 0.69 0.79\nO\n0.80 0.24 0.56\nO\n0.94 0.62 0.97\nO\n0.72 0.96 0.77", + "slices": "Co Co P P O O O O O O O O 0 9 - o o 0 6 o o - 0 7 o o o 0 5 o o o 1 8 o o o 1 11 o o o 1 4 + o o 1 10 o o o 2 10 - o - 2 4 o o o 2 5 o o o 2 8 o o - 3 7 o o o 3 6 o o o 3 11 o - o 3 9 o o o " + }, + { + "local_env": "R-3\nY (1a) Cl[Y](Cl)(Cl)(Cl)(Cl)Cl\nNa (1b) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nNa (2c) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6f) [Na][Y]Cl.[Na].[Na]", + "composition": "Cl6Na3Y", + "cif_symmetrized": "data_Na3YCl6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 18.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Na3YCl6\n_chemical_formula_sum 'Na9 Y3 Cl18'\n_cell_volume 833.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.2 1.0\n Na Na1 3 -0.0 0.0 0.5 1.0\n Y Y2 3 0.0 0.0 0.0 1.0\n Cl Cl3 18 0.02 0.72 0.09 1.0\n", + "cif_p1": "data_Na3YCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.52\n_cell_angle_alpha 56.65\n_cell_angle_beta 56.65\n_cell_angle_gamma 56.65\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3YCl6\n_chemical_formula_sum 'Na3 Y1 Cl6'\n_cell_volume 277.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2 0.2 0.2 1.0\n Na Na1 1 0.5 0.5 0.5 1.0\n Na Na2 1 0.8 0.8 0.8 1.0\n Y Y3 1 0.0 0.0 0.0 1.0\n Cl Cl4 1 0.11 0.37 0.78 1.0\n Cl Cl5 1 0.37 0.78 0.11 1.0\n Cl Cl6 1 0.78 0.11 0.37 1.0\n Cl Cl7 1 0.22 0.89 0.63 1.0\n Cl Cl8 1 0.63 0.22 0.89 1.0\n Cl Cl9 1 0.89 0.63 0.22 1.0\n", + "zmatrix": "Na\nNa 1 5.7\nNa 2 5.7 1 180\nY 1 3.8 2 180 3 -90\nCl 2 2.9 1 58 3 10\nCl 2 2.9 5 94 1 47\nCl 2 2.9 5 94 6 -95\nCl 2 2.9 5 86 6 85\nCl 2 2.9 5 86 7 -85\nCl 2 2.9 6 86 7 85", + "mbid": "mb-log-kvrh-01887", + "atom_sequences": "Na Na Na Y Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Na Na Na Y Cl Cl Cl Cl Cl Cl 7.52 7.52 7.52 56 56 56", + "crystal_text_llm": "7.5 7.5 7.5\n56 56 56\nNa\n0.20 0.20 0.20\nNa\n0.50 0.50 0.50\nNa\n0.80 0.80 0.80\nY\n0.00 0.00 0.00\nCl\n0.11 0.37 0.78\nCl\n0.37 0.78 0.11\nCl\n0.78 0.11 0.37\nCl\n0.22 0.89 0.63\nCl\n0.63 0.22 0.89\nCl\n0.89 0.63 0.22", + "slices": "Na Na Na Y Cl Cl Cl Cl Cl Cl 0 6 - o o 0 7 o - o 0 4 o o - 0 9 - o o 0 5 o - o 0 8 o o - 1 4 o o o 1 5 o o o 1 7 o o o 1 6 o o o 1 8 o o o 1 9 o o o 2 5 o o + 2 8 o + o 2 4 + o o 2 9 o o + 2 6 o + o 2 7 + o o 3 9 - - o 3 8 - o - 3 6 - o o 3 7 o - - 3 5 o - o 3 4 o o - " + }, + { + "local_env": "Pnma\nN (4c) N#[Mn]\nN (4c) [Mn][N][Mn]\nMn (4c) [N][Mn](=[N])[N]\nNa (4c) [N][Na].[N].[N].[N].[N].[Na]\nNa (4c) [N][Na].[N].[N].[Na].[Na].[Na]", + "composition": "Mn4N8Na8", + "cif_symmetrized": "data_Na2MnN2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.07\n_cell_length_b 4.9\n_cell_length_c 10.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Na2MnN2\n_chemical_formula_sum 'Na8 Mn4 N8'\n_cell_volume 315.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.08 0.25 0.68 1.0\n Na Na1 4 0.18 0.25 0.04 1.0\n Mn Mn2 4 0.23 0.25 0.33 1.0\n N N3 4 0.04 0.75 0.73 1.0\n N N4 4 0.24 0.75 0.98 1.0\n", + "cif_p1": "data_Na2MnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 4.9\n_cell_length_c 10.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnN2\n_chemical_formula_sum 'Na8 Mn4 N8'\n_cell_volume 315.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.58 0.25 0.82 1.0\n Na Na1 1 0.08 0.25 0.68 1.0\n Na Na2 1 0.42 0.75 0.18 1.0\n Na Na3 1 0.92 0.75 0.32 1.0\n Na Na4 1 0.18 0.25 0.04 1.0\n Na Na5 1 0.68 0.25 0.46 1.0\n Na Na6 1 0.82 0.75 0.96 1.0\n Na Na7 1 0.32 0.75 0.54 1.0\n Mn Mn8 1 0.73 0.25 0.17 1.0\n Mn Mn9 1 0.23 0.25 0.33 1.0\n Mn Mn10 1 0.27 0.75 0.83 1.0\n Mn Mn11 1 0.77 0.75 0.67 1.0\n N N12 1 0.46 0.25 0.23 1.0\n N N13 1 0.96 0.25 0.27 1.0\n N N14 1 0.54 0.75 0.77 1.0\n N N15 1 0.04 0.75 0.73 1.0\n N N16 1 0.76 0.25 0.02 1.0\n N N17 1 0.26 0.25 0.48 1.0\n N N18 1 0.24 0.75 0.98 1.0\n N N19 1 0.74 0.75 0.52 1.0\n", + "zmatrix": "Na\nNa 1 3.4\nNa 2 6.2 1 94\nNa 3 3.4 1 59 2 -180\nNa 3 3.2 4 128 2 -84\nNa 4 3.2 1 31 3 -60\nNa 1 3.2 6 113 2 -125\nNa 2 3.2 6 50 3 -42\nMn 3 3.1 6 48 4 81\nMn 6 3.1 5 29 3 99\nMn 1 3.1 8 48 2 -81\nMn 8 3.1 7 29 1 -99\nN 10 1.7 9 8 3 72\nN 9 1.7 4 53 6 -70\nN 12 1.7 11 8 1 -72\nN 11 1.7 2 53 8 70\nN 9 1.6 14 119 13 180\nN 10 1.6 2 22 6 0\nN 11 1.6 16 119 15 180\nN 12 1.6 4 22 8 0", + "mbid": "mb-log-kvrh-01888", + "atom_sequences": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn N N N N N N N N", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn N N N N N N N N 6.07 4.9 10.61 90 90 90", + "crystal_text_llm": "6.1 4.9 10.6\n90 90 90\nNa\n0.58 0.25 0.82\nNa\n0.08 0.25 0.68\nNa\n0.42 0.75 0.18\nNa\n0.92 0.75 0.32\nNa\n0.18 0.25 0.04\nNa\n0.68 0.25 0.46\nNa\n0.82 0.75 0.96\nNa\n0.32 0.75 0.54\nMn\n0.73 0.25 0.17\nMn\n0.23 0.25 0.33\nMn\n0.27 0.75 0.83\nMn\n0.77 0.75 0.67\nN\n0.46 0.25 0.23\nN\n0.96 0.25 0.27\nN\n0.54 0.75 0.77\nN\n0.04 0.75 0.73\nN\n0.76 0.25 0.02\nN\n0.26 0.25 0.48\nN\n0.24 0.75 0.98\nN\n0.74 0.75 0.52", + "slices": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn N N N N N N N N 0 14 o - o 0 14 o o o 0 16 o o + 1 15 o - o 1 15 o o o 1 17 o o o 2 18 o o - 2 12 o o o 2 12 o + o 3 19 o o o 3 13 o o o 3 13 o + o 4 16 - o o 4 13 - o o 4 8 - o o 4 18 o - - 4 18 o o - 4 12 o o o 4 9 o o o 5 12 o o o 5 9 o o o 5 17 o o o 5 19 o - o 5 19 o o o 5 13 o o o 5 8 o o o 6 16 o o + 6 16 o + + 6 14 o o o 6 11 o o o 6 15 + o o 6 10 + o o 6 18 + o o 7 17 o o o 7 17 o + o 7 15 o o o 7 10 o o o 7 19 o o o 7 14 o o o 7 11 o o o 8 12 o o o 8 16 o o o 8 13 o o o 9 13 - o o 9 12 o o o 9 17 o o o 10 15 o o o 10 18 o o o 10 14 o o o 11 19 o o o 11 14 o o o 11 15 + o o " + }, + { + "local_env": "P1\nV (1a) F[V](F)(F)(F)(F)F\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nLi (1a) [Li]F.[F].[F].[F]\nLi (1a) [Li]F.[F].[F].[F]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]", + "composition": "F8Li2V2", + "cif_symmetrized": "data_LiVF4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 11.94\n_cell_length_b 5.25\n_cell_length_c 5.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li4 V4 F16'\n_cell_volume 344.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.01 0.75 1.0\n V V1 4 0.25 0.25 0.5 1.0\n F F2 8 0.09 0.14 0.51 1.0\n F F3 8 0.21 0.44 0.2 1.0\n", + "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 6.52\n_cell_length_c 5.5\n_cell_angle_alpha 87.82\n_cell_angle_beta 90.02\n_cell_angle_gamma 66.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 172.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 1.0 0.75 1.0\n Li Li1 1 1.0 1.0 0.25 1.0\n V V2 1 0.0 0.5 0.0 1.0\n V V3 1 0.5 0.5 0.5 1.0\n F F4 1 0.05 0.19 0.99 1.0\n F F5 1 0.23 0.43 0.3 1.0\n F F6 1 0.34 0.43 0.8 1.0\n F F7 1 0.23 0.81 0.51 1.0\n F F8 1 0.77 0.19 0.5 1.0\n F F9 1 0.66 0.57 0.2 1.0\n F F10 1 0.77 0.57 0.7 1.0\n F F11 1 0.96 0.81 0.01 1.0\n", + "zmatrix": "Li\nLi 1 5.9\nV 1 5.4 2 81\nV 1 3.6 3 45 2 -55\nF 4 4.5 1 81 3 -86\nF 3 2.0 4 17 1 -105\nF 4 2.0 5 21 6 156\nF 1 1.9 4 23 7 -159\nF 4 2.0 7 90 6 -90\nF 4 2.0 8 89 9 130\nF 4 2.0 8 90 7 -90\nF 2 1.9 10 43 11 156", + "mbid": "mb-log-kvrh-01894", + "atom_sequences": "Li Li V V F F F F F F F F", + "atom_sequences_plusplus": "Li Li V V F F F F F F F F 5.25 6.52 5.5 87 90 66", + "crystal_text_llm": "5.2 6.5 5.5\n87 90 66\nLi\n0.01 1.00 0.75\nLi\n1.00 1.00 0.25\nV\n0.00 0.50 0.00\nV\n0.50 0.50 0.50\nF\n0.05 0.19 0.99\nF\n0.23 0.43 0.30\nF\n0.34 0.43 0.80\nF\n0.23 0.81 0.51\nF\n0.77 0.19 0.50\nF\n0.66 0.57 0.20\nF\n0.77 0.57 0.70\nF\n0.96 0.81 0.01", + "slices": "Li Li V V F F F F F F F F 0 11 - o + 0 8 - + o 0 7 o o o 0 4 o + o 1 11 o o o 1 8 o + o 1 7 + o o 1 4 + + - 2 4 o o - 2 10 - o - 2 9 - o o 2 6 o o - 2 5 o o o 2 11 - o o 3 5 o o o 3 6 o o o 3 7 o o o 3 8 o o o 3 9 o o o 3 10 o o o " + }, + { + "local_env": "Pnma\nPd (4c) [Ca]1[In]2[In]3[In]1[Pd]1423[Ca][In]4[Ca]1.[Ca].[Ca]\nIn (4c) [Ca]1[Pd]23[Ca][Pd]451[Ca][Pd]16([In]3)[In]5[Pd]([In]2)([Ca]4)([Ca]1)[Ca]6\nCa (4c) [In]1[Pd]2[Ca][Pd@@]34[Ca][Pd]1[In]1[In]5[Pd@]([In]2)([In]3)[Ca][Pd@@]15[In]4", + "composition": "Ca4In4Pd4", + "cif_symmetrized": "data_CaInPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.43\n_cell_length_b 4.36\n_cell_length_c 8.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaInPd\n_chemical_formula_sum 'Ca4 In4 Pd4'\n_cell_volume 278.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.03 0.75 0.32 1.0\n In In1 4 0.15 0.75 0.94 1.0\n Pd Pd2 4 0.23 0.25 0.13 1.0\n", + "cif_p1": "data_CaInPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 7.43\n_cell_length_c 8.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInPd\n_chemical_formula_sum 'Ca4 In4 Pd4'\n_cell_volume 278.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.53 0.18 1.0\n Ca Ca1 1 0.25 0.97 0.68 1.0\n Ca Ca2 1 0.75 0.03 0.32 1.0\n Ca Ca3 1 0.25 0.47 0.82 1.0\n In In4 1 0.25 0.35 0.44 1.0\n In In5 1 0.25 0.85 0.06 1.0\n In In6 1 0.75 0.15 0.94 1.0\n In In7 1 0.75 0.65 0.56 1.0\n Pd Pd8 1 0.25 0.23 0.13 1.0\n Pd Pd9 1 0.75 0.77 0.87 1.0\n Pd Pd10 1 0.75 0.27 0.63 1.0\n Pd Pd11 1 0.25 0.73 0.37 1.0\n", + "zmatrix": "Ca\nCa 1 5.8\nCa 1 3.9 2 107\nCa 2 3.9 3 45 1 180\nIn 3 3.4 1 55 4 29\nIn 1 3.4 5 93 2 -59\nIn 4 3.4 5 96 3 -6\nIn 5 3.3 2 42 4 -88\nPd 5 2.8 3 60 1 66\nPd 8 2.8 2 60 4 -66\nPd 5 2.8 7 26 8 55\nPd 8 2.8 6 26 5 -55", + "mbid": "mb-log-kvrh-01895", + "atom_sequences": "Ca Ca Ca Ca In In In In Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ca Ca Ca Ca In In In In Pd Pd Pd Pd 4.36 7.43 8.62 90 90 90", + "crystal_text_llm": "4.4 7.4 8.6\n90 89 90\nCa\n0.75 0.53 0.18\nCa\n0.25 0.97 0.68\nCa\n0.75 0.03 0.32\nCa\n0.25 0.47 0.82\nIn\n0.25 0.35 0.44\nIn\n0.25 0.85 0.06\nIn\n0.75 0.15 0.94\nIn\n0.75 0.65 0.56\nPd\n0.25 0.23 0.13\nPd\n0.75 0.77 0.87\nPd\n0.75 0.27 0.63\nPd\n0.25 0.73 0.37", + "slices": "Ca Ca Ca Ca In In In In Pd Pd Pd Pd 0 8 o o o 0 8 + o o 0 3 o o - 0 3 + o - 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 9 o o - 0 11 o o o 0 11 + o o 0 6 o o - 0 7 o o o 1 7 - o o 1 7 o o o 1 5 o o + 1 9 - o o 1 9 o o o 1 10 - + o 1 10 o + o 1 2 - + o 1 2 o + o 1 6 - + o 1 6 o + o 1 11 o o o 1 4 o + o 2 5 o - o 2 5 + - o 2 11 o - o 2 11 + - o 2 8 o o o 2 8 + o o 2 6 o o - 2 10 o o o 2 4 o o o 2 4 + o o 2 7 o - o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 9 - o o 3 9 o o o 3 4 o o o 3 8 o o + 3 5 o o + 4 8 o o o 4 10 - o o 4 10 o o o 4 11 o o o 4 7 - o o 4 7 o o o 5 9 - o - 5 9 o o - 5 6 - + - 5 6 o + - 5 8 o + o 5 11 o o o 6 9 o - o 6 10 o o o 6 8 o o + 6 8 + o + 7 11 o o o 7 11 + o o 7 9 o o o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [PdH4]\nNa (2d) [H].[H].[H].[H].[H].[H].[H].[H].[Na]\nH (4h) [PdH]", + "composition": "H4Na2Pd", + "cif_symmetrized": "data_Na2H4Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na2H4Pd\n_chemical_formula_sum 'Na4 H8 Pd2'\n_cell_volume 190.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n H H1 8 0.22 0.22 0.0 1.0\n Pd Pd2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na2H4Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 115.46\n_cell_angle_beta 115.46\n_cell_angle_gamma 98.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2H4Pd\n_chemical_formula_sum 'Na2 H4 Pd1'\n_cell_volume 95.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n H H2 1 0.22 0.22 0.44 1.0\n H H3 1 0.78 0.78 0.56 1.0\n H H4 1 0.22 0.78 0.0 1.0\n H H5 1 0.78 0.22 0.0 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.8\nH 1 2.5 2 41\nH 1 2.5 2 41 3 180\nH 2 2.5 4 74 3 -119\nH 1 2.5 4 74 3 119\nPd 3 1.7 2 96 1 -96", + "mbid": "mb-log-kvrh-01897", + "atom_sequences": "Na Na H H H H Pd", + "atom_sequences_plusplus": "Na Na H H H H Pd 5.03 5.03 5.03 115 115 98", + "crystal_text_llm": "5.0 5.0 5.0\n115 115 98\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nH\n0.22 0.22 0.44\nH\n0.78 0.78 0.56\nH\n0.22 0.78 0.00\nH\n0.78 0.22 0.00\nPd\n0.00 0.00 0.00", + "slices": "Na Na H H H H Pd 0 4 o - o 0 4 + o + 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o - o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o + + 1 2 o + o 1 2 o o o 1 4 o o o 1 4 o o + 1 3 - o o 1 3 o o o 2 6 o o o 3 6 + + + 4 6 o + o 5 6 + o o " + }, + { + "local_env": "P31c\nN (2a) [Ge]N([Ge])[Ge]\nN (2b) [Ge]N([Ge])[Ge]\nN (6c) [Ge]N([Ge])[Ge]\nN (6c) [Ge]N([Ge])[Ge]\nGe (6c) [N][Ge]([N])([N])[N]\nGe (6c) [N][Ge]([N])([N])[N]", + "composition": "Ge12N16", + "cif_symmetrized": "data_Ge3N4\n_symmetry_space_group_name_H-M P31c\n_cell_length_a 8.28\n_cell_length_b 8.28\n_cell_length_c 5.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 159\n_chemical_formula_structural Ge3N4\n_chemical_formula_sum 'Ge12 N16'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, z+1/2'\n 5 'x-y, -y, z+1/2'\n 6 '-x, -x+y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 6 0.08 0.51 0.73 1.0\n Ge Ge1 6 0.08 0.83 0.02 1.0\n N N2 6 0.0 0.68 0.77 1.0\n N N3 6 0.04 0.38 1.0 1.0\n N N4 2 0.0 0.0 0.02 1.0\n N N5 2 0.33 0.67 0.67 1.0\n", + "cif_p1": "data_Ge3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.28\n_cell_length_b 8.28\n_cell_length_c 5.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge3N4\n_chemical_formula_sum 'Ge12 N16'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.17 0.25 0.02 1.0\n Ge Ge1 1 0.49 0.57 0.73 1.0\n Ge Ge2 1 0.25 0.17 0.52 1.0\n Ge Ge3 1 0.08 0.51 0.73 1.0\n Ge Ge4 1 0.92 0.43 0.23 1.0\n Ge Ge5 1 0.83 0.08 0.52 1.0\n Ge Ge6 1 0.75 0.92 0.02 1.0\n Ge Ge7 1 0.51 0.08 0.23 1.0\n Ge Ge8 1 0.43 0.92 0.73 1.0\n Ge Ge9 1 0.92 0.75 0.52 1.0\n Ge Ge10 1 0.57 0.49 0.23 1.0\n Ge Ge11 1 0.08 0.83 0.02 1.0\n N N12 1 0.68 1.0 0.77 1.0\n N N13 1 0.0 0.68 0.77 1.0\n N N14 1 0.62 0.66 1.0 1.0\n N N15 1 0.04 0.38 1.0 1.0\n N N16 1 0.32 0.32 0.27 1.0\n N N17 1 0.96 0.34 0.5 1.0\n N N18 1 0.68 0.0 0.27 1.0\n N N19 1 0.0 0.0 0.02 1.0\n N N20 1 0.34 0.96 1.0 1.0\n N N21 1 0.32 0.32 0.77 1.0\n N N22 1 1.0 0.68 0.27 1.0\n N N23 1 0.66 0.62 0.5 1.0\n N N24 1 0.0 0.0 0.52 1.0\n N N25 1 0.67 0.33 0.17 1.0\n N N26 1 0.38 0.04 0.5 1.0\n N N27 1 0.33 0.67 0.67 1.0\n", + "zmatrix": "Ge\nGe 1 5.0\nGe 2 3.2 1 39\nGe 2 3.2 3 77 1 75\nGe 3 5.1 2 74 1 80\nGe 5 3.1 3 73 2 116\nGe 2 4.9 5 60 1 -70\nGe 3 3.1 5 35 6 -63\nGe 4 3.2 2 60 7 -61\nGe 5 3.2 2 37 7 64\nGe 10 3.1 8 35 5 118\nGe 9 4.9 4 72 1 55\nN 9 1.9 2 70 10 -31\nN 4 1.9 9 70 2 172\nN 2 1.9 13 68 10 90\nN 4 1.9 14 106 2 101\nN 1 1.8 3 29 11 -13\nN 6 1.9 5 33 10 -42\nN 6 1.9 8 31 18 -125\nN 1 1.8 17 111 3 -20\nN 9 1.9 14 68 13 -76\nN 3 1.8 2 32 16 -41\nN 10 1.9 5 31 18 133\nN 2 1.9 10 27 11 -7\nN 3 1.8 20 58 17 147\nN 8 1.9 11 32 5 -20\nN 3 1.9 8 33 17 -173\nN 9 1.9 4 32 2 20", + "mbid": "mb-log-kvrh-01903", + "atom_sequences": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N N N N N", + "atom_sequences_plusplus": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N N N N N 8.28 8.28 5.99 90 90 120", + "crystal_text_llm": "8.3 8.3 6.0\n90 90 120\nGe\n0.17 0.25 0.02\nGe\n0.49 0.57 0.73\nGe\n0.25 0.17 0.52\nGe\n0.08 0.51 0.73\nGe\n0.92 0.43 0.23\nGe\n0.83 0.08 0.52\nGe\n0.75 0.92 0.02\nGe\n0.51 0.08 0.23\nGe\n0.43 0.92 0.73\nGe\n0.92 0.75 0.52\nGe\n0.57 0.49 0.23\nGe\n0.08 0.83 0.02\nN\n0.68 1.00 0.77\nN\n0.00 0.68 0.77\nN\n0.62 0.66 1.00\nN\n0.04 0.38 1.00\nN\n0.32 0.32 0.27\nN\n0.96 0.34 0.50\nN\n0.68 0.00 0.27\nN\n0.00 0.00 0.02\nN\n0.34 0.96 1.00\nN\n0.32 0.32 0.77\nN\n1.00 0.68 0.27\nN\n0.66 0.62 0.50\nN\n0.00 0.00 0.52\nN\n0.67 0.33 0.17\nN\n0.38 0.04 0.50\nN\n0.33 0.67 0.67", + "slices": "Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge N N N N N N N N N N N N N N N N 0 19 o o o 0 15 o o - 0 21 o o - 0 16 o o o 1 21 o o o 1 27 o o o 1 23 o o o 1 14 o o o 2 24 o o o 2 16 o o o 2 21 o o o 2 26 o o o 3 17 - o o 3 13 o o o 3 15 o o o 3 27 o o o 4 25 o o o 4 22 o o o 4 15 + o - 4 17 o o o 5 18 o o o 5 12 o - o 5 17 o o o 5 24 + o o 6 14 o o - 6 12 o o - 6 18 o + o 6 19 + + o 7 20 o - - 7 26 o o o 7 18 o o o 7 25 o o o 8 26 o + o 8 20 o o o 8 27 o o o 8 12 o o o 9 23 o o o 9 24 + + o 9 22 o o o 9 13 + o o 10 16 o o o 10 14 o o - 10 25 o o o 10 23 o o o 11 13 o o - 11 22 - o o 11 19 o + o 11 20 o o - " + }, + { + "local_env": "I4/mmm\nCe (1a) P12[Co@@]34[Co@@]51[Co@]16[Co@]73[P@]34[Ce]489%10[P@]%112[Co@]2%12[Co@@]%13%11[P@@]39[Co@@]3%13[Co@]%12([P@@]%102[P@@]514)P3[P@@]678\nCo (2d) [Ce]1P234[Ce]P561[Co]1784[Co]3[P@]38[Co]5[Ce][Co@@]61[P@]7([Co]2)[Ce]3\nP (2e) [Ce]1P234P1([Ce]2)([Ce]3)[Ce]4.[Co]1[Co][Co][Co]1", + "composition": "CeCo2P2", + "cif_symmetrized": "data_Ce(CoP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(CoP)2\n_chemical_formula_sum 'Ce2 Co4 P4'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Ce(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.5\n_cell_angle_alpha 110.7\n_cell_angle_beta 110.7\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(CoP)2\n_chemical_formula_sum 'Ce1 Co2 P2'\n_cell_volume 72.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n P P0 1 0.63 0.63 0.26 1.0\n P P1 1 0.37 0.37 0.74 1.0\n", + "zmatrix": "Ce\nCo 1 3.1\nCo 2 2.8 1 63\nP 3 2.3 2 53 1 80\nP 2 2.3 3 53 1 100", + "mbid": "mb-log-kvrh-01906", + "atom_sequences": "Ce Co Co P P", + "atom_sequences_plusplus": "Ce Co Co P P 3.89 3.89 5.5 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 90\nCe\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nP\n0.63 0.63 0.26\nP\n0.37 0.37 0.74", + "slices": "Ce Co Co P P 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "C2/m\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta].[Li][Li].[Li][Li]\nLi (1c) [Li][O].[O].[O].[O]\nO (2i) [Li]O[Li].[Li][Li].[Li].[Ta]\nO (2i) [Li]O[Ta].[Li][Li].[Li].[Li]\nLi (2i) [Li][O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]", + "composition": "Li5O5Ta", + "cif_symmetrized": "data_Li5TaO5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.88\n_cell_length_b 4.03\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li5TaO5\n_chemical_formula_sum 'Li10 Ta2 O10'\n_cell_volume 221.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.19 0.5 0.86 1.0\n Li Li1 4 0.21 0.5 0.34 1.0\n Li Li2 2 0.0 0.0 0.5 1.0\n Ta Ta3 2 0.0 0.0 0.0 1.0\n O O4 4 0.14 0.0 0.83 1.0\n O O5 4 0.16 0.0 0.32 1.0\n O O6 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li5TaO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.88\n_cell_angle_alpha 72.63\n_cell_angle_beta 107.37\n_cell_angle_gamma 135.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5TaO5\n_chemical_formula_sum 'Li5 Ta1 O5'\n_cell_volume 110.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.71 0.66 1.0\n Li Li1 1 0.31 0.69 0.14 1.0\n Li Li2 1 0.0 0.0 0.5 1.0\n Li Li3 1 0.69 0.31 0.86 1.0\n Li Li4 1 0.71 0.29 0.34 1.0\n Ta Ta5 1 0.0 0.0 0.0 1.0\n O O6 1 0.14 0.86 0.83 1.0\n O O7 1 0.16 0.84 0.32 1.0\n O O8 1 0.5 0.5 0.0 1.0\n O O9 1 0.84 0.16 0.68 1.0\n O O10 1 0.86 0.14 0.17 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nLi 2 3.1 1 64\nLi 3 3.1 1 74 2 111\nLi 4 3.1 3 64 2 -65\nTa 3 2.9 2 61 5 -65\nO 1 2.0 2 141 3 -133\nO 1 2.0 2 41 7 0\nO 6 2.0 2 49 5 -49\nO 5 2.0 4 41 3 -133\nO 5 2.0 10 100 9 180", + "mbid": "mb-log-kvrh-01917", + "atom_sequences": "Li Li Li Li Li Ta O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Ta O O O O O 5.33 5.33 5.88 72 107 135", + "crystal_text_llm": "5.3 5.3 5.9\n72 107 135\nLi\n0.29 0.71 0.66\nLi\n0.31 0.69 0.14\nLi\n0.00 0.00 0.50\nLi\n0.69 0.31 0.86\nLi\n0.71 0.29 0.34\nTa\n0.00 0.00 0.00\nO\n0.14 0.86 0.83\nO\n0.16 0.84 0.32\nO\n0.50 0.50 0.00\nO\n0.84 0.16 0.68\nO\n0.86 0.14 0.17", + "slices": "Li Li Li Li Li Ta O O O O O 0 9 - o o 0 9 o + o 0 7 o o o 0 6 o o o 0 8 o o + 1 10 - o o 1 10 o + o 1 6 o o - 1 7 o o o 1 8 o o o 2 10 - o o 2 9 - o o 2 7 o - o 2 6 o - o 3 6 o - o 3 6 + o o 3 8 o o + 3 9 o o o 3 10 o o + 4 7 o - o 4 7 + o o 4 8 o o o 4 10 o o o 4 9 o o o 5 8 - - o 5 8 o o o 5 9 - o - 5 10 - o o 5 6 o - - 5 7 o - o " + }, + { + "local_env": "P-62m\nPt (1b) [In]12[Lu]34[In]5[Lu]61[In]1[Pt]7825[In]3[Lu]1([In]47)[In]68\nPt (2c) [In]12[Lu@]34[Lu@]51[Lu]167[Pt]89%102[Lu]24([Lu@@]31[In]7%10)[Lu]568[In]92\nIn (3f) [Pt]12[In]3[Pt]4[Lu@]56[Lu@]71[Pt@]15[Lu]587[Lu@]72[Pt]235[Lu@@]47[Lu]6182\nLu (3g) [In]1[Pt]2[In][Pt]345[Lu]672([Pt]1[In]3)[In]([Pt]6[In]5)[Pt]7[In]4", + "composition": "In3Lu3Pt3", + "cif_symmetrized": "data_LuInPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.67\n_cell_length_b 7.67\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LuInPt\n_chemical_formula_sum 'Lu3 In3 Pt3'\n_cell_volume 189.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_LuInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.67\n_cell_length_b 7.67\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuInPt\n_chemical_formula_sum 'Lu3 In3 Pt3'\n_cell_volume 189.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.59 0.5 1.0\n Lu Lu1 1 0.59 0.0 0.5 1.0\n Lu Lu2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Pt Pt6 1 0.0 0.0 0.5 1.0\n Pt Pt7 1 0.67 0.33 0.0 1.0\n Pt Pt8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Lu\nLu 1 7.9\nLu 1 4.0 2 12\nIn 1 3.1 3 53 2 -48\nIn 2 3.1 3 53 4 10\nIn 3 3.1 4 100 5 96\nPt 5 2.8 4 50 3 77\nPt 5 2.9 6 30 3 -116\nPt 6 2.9 4 30 1 -37", + "mbid": "mb-log-kvrh-01934", + "atom_sequences": "Lu Lu Lu In In In Pt Pt Pt", + "atom_sequences_plusplus": "Lu Lu Lu In In In Pt Pt Pt 7.67 7.67 3.73 90 90 120", + "crystal_text_llm": "7.7 7.7 3.7\n90 90 119\nLu\n0.00 0.59 0.50\nLu\n0.59 0.00 0.50\nLu\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nPt\n0.00 0.00 0.50\nPt\n0.67 0.33 0.00\nPt\n0.33 0.67 0.00", + "slices": "Lu Lu Lu In In In Pt Pt Pt 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 6 + o o 2 3 o o o 2 3 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o o o 2 5 o o + 3 7 - o o 3 6 o o - 3 6 o o o 3 4 o o o 3 5 - - o 3 8 o o o 4 5 - - o 4 6 o o - 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "P-3m1\nC (1a) [Ho]1[Ho]2[Ho]3C42[Ho]1[Ho]4[Ho]3\nF (2d) F[Ho](F)F.F[Ho].[Ho][Ho]\nHo (2d) [C][Ho](F)(F)(F)([C])[C].[F]", + "composition": "CF2Ho2", + "cif_symmetrized": "data_Ho2CF2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ho2CF2\n_chemical_formula_sum 'Ho2 C1 F2'\n_cell_volume 73.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.33 0.67 0.21 1.0\n C C1 1 0.0 0.0 0.0 1.0\n F F2 2 0.33 0.67 0.62 1.0\n", + "cif_p1": "data_Ho2CF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2CF2\n_chemical_formula_sum 'Ho2 C1 F2'\n_cell_volume 73.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho3 1 0.33 0.67 0.21 1.0\n Ho Ho4 1 0.67 0.33 0.79 1.0\n C C0 1 0.0 0.0 0.0 1.0\n F F1 1 0.67 0.33 0.38 1.0\n F F2 1 0.33 0.67 0.62 1.0\n", + "zmatrix": "Ho\nHo 1 4.3\nC 1 2.5 2 105\nF 1 2.4 2 33 3 -49\nF 2 2.4 4 62 1 0", + "mbid": "mb-log-kvrh-01935", + "atom_sequences": "Ho Ho C F F", + "atom_sequences_plusplus": "Ho Ho C F F 3.64 3.64 6.42 90 90 120", + "crystal_text_llm": "3.6 3.6 6.4\n90 90 119\nHo\n0.33 0.67 0.21\nHo\n0.67 0.33 0.79\nC\n0.00 0.00 0.00\nF\n0.67 0.33 0.38\nF\n0.33 0.67 0.62", + "slices": "Ho Ho C F F 0 3 - o o 0 3 o o o 0 3 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 4 o o o 1 2 o o + 1 2 + o + 1 2 + + + 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "I4/mcm\nTi (2a) [O][Ti]([Pd])([Pd])([Pd])([Pd])[O]\nPd (2b) [Ti@]123[Ti@]45[Ti]6783[Ti]39%102[Ti@@]21[Ti]1%11%125[Ti@@]54[Ti]4%138[Ti@]63[Ti]369[Ti@]21[Ti]%125%136[Pd]7%10%1143\nO (2c) O1[Ti]234[Ti]561[Ti@]12[Ti@@]24[Ti@@]35[Ti@]612\nTi (4h) [O][Ti]([Pd])([Pd])[O]", + "composition": "O2Pd2Ti6", + "cif_symmetrized": "data_Ti3PdO\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 8.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ti3PdO\n_chemical_formula_sum 'Ti12 Pd4 O4'\n_cell_volume 277.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.21 0.71 0.5 1.0\n Ti Ti1 4 0.0 0.0 0.25 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n O O3 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3PdO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.86\n_cell_length_c 5.72\n_cell_angle_alpha 60.83\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3PdO\n_chemical_formula_sum 'Ti6 Pd2 O2'\n_cell_volume 138.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.71 0.0 0.21 1.0\n Ti Ti1 1 0.21 0.0 0.29 1.0\n Ti Ti2 1 0.75 0.5 0.25 1.0\n Ti Ti3 1 0.79 0.0 0.71 1.0\n Ti Ti4 1 0.29 0.0 0.79 1.0\n Ti Ti5 1 0.25 0.5 0.75 1.0\n Pd Pd6 1 0.25 0.5 0.25 1.0\n Pd Pd7 1 0.75 0.5 0.75 1.0\n O O8 1 0.0 0.0 0.0 1.0\n O O9 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 2 2.9 1 61\nTi 1 2.9 3 61 2 -109\nTi 2 2.9 4 45 3 -90\nTi 5 3.0 3 86 2 -112\nPd 2 2.7 3 61 6 38\nPd 5 2.7 3 61 6 -58\nO 2 2.1 7 96 1 -124\nO 1 2.0 2 45 4 0", + "mbid": "mb-log-kvrh-01936", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Pd Pd O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Pd Pd O O 5.72 5.86 5.72 60 90 119", + "crystal_text_llm": "5.7 5.9 5.7\n60 90 119\nTi\n0.71 0.00 0.21\nTi\n0.21 0.00 0.29\nTi\n0.75 0.50 0.25\nTi\n0.79 0.00 0.71\nTi\n0.29 0.00 0.79\nTi\n0.25 0.50 0.75\nPd\n0.25 0.50 0.25\nPd\n0.75 0.50 0.75\nO\n0.00 0.00 0.00\nO\n0.50 0.00 0.50", + "slices": "Ti Ti Ti Ti Ti Ti Pd Pd O O 0 9 o o o 0 8 + o o 0 6 + o o 0 6 o - o 0 7 o - o 0 7 o o - 1 8 o o o 1 9 o o o 1 6 o - o 1 6 o o o 1 7 o o - 1 7 - - o 2 8 + + o 2 9 o o o 2 6 + o o 2 6 o o o 2 7 o o o 2 7 o o - 3 9 o o o 3 8 + o + 3 6 + o o 3 6 o - + 3 7 o - o 3 7 o o o 4 8 o o + 4 9 o o o 4 6 o - + 4 6 o o o 4 7 o o o 4 7 - - o 5 9 o + o 5 8 o o + 5 6 o o + 5 6 o o o 5 7 o o o 5 7 - o o " + }, + { + "local_env": "Immm\nFe (1d) [O][Fe]([O])([O])[O]\nO (2i) [Li]O[Li].[Fe][Fe].[Li].[Li]\nLi (2j) [Li][O].[O].[O].[O]", + "composition": "FeLi2O2", + "cif_symmetrized": "data_Li2FeO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.96\n_cell_length_b 3.74\n_cell_length_c 9.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Li2FeO2\n_chemical_formula_sum 'Li4 Fe2 O4'\n_cell_volume 107.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.29 1.0\n Fe Fe1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Li2FeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 139.5\n_cell_angle_beta 148.18\n_cell_angle_gamma 52.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeO2\n_chemical_formula_sum 'Li2 Fe1 O2'\n_cell_volume 53.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.79 0.5 1.0\n Li Li1 1 0.71 0.21 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n O O3 1 0.35 0.35 0.0 1.0\n O O4 1 0.65 0.65 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.5\nFe 1 2.8 2 73\nO 1 2.0 2 52 3 -132\nO 4 2.8 1 109 2 -131", + "mbid": "mb-log-kvrh-01940", + "atom_sequences": "Li Li Fe O O", + "atom_sequences_plusplus": "Li Li Fe O O 5.4 5.4 5.4 139 148 52", + "crystal_text_llm": "5.4 5.4 5.4\n139 148 52\nLi\n0.29 0.79 0.50\nLi\n0.71 0.21 0.50\nFe\n0.00 0.50 0.50\nO\n0.35 0.35 0.00\nO\n0.65 0.65 0.00", + "slices": "Li Li Fe O O 0 4 - o o 0 4 o o + 0 3 o + + 0 3 o o o 1 3 o o o 1 3 + o + 1 4 o o + 1 4 o - o 2 3 - o o 2 3 o o + 2 4 - o o 2 4 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Y][Mg][Y][Mg][Y]1[Mg][Y]([Mg][Y])[Mg][Y]2([Mg]1)[Mg][Y][Mg]2\nMg (1b) [Mg]1[Y@]23[Y@]45[Mg][Y]671[Y@@]12[Y]25([Y]57([Y]784([Y]36([Mg]7)[Mg]8)[Mg]5)[Mg]2)[Mg]1", + "composition": "MgY", + "cif_symmetrized": "data_YMg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YMg\n_chemical_formula_sum 'Y1 Mg1'\n_cell_volume 54.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg\n_chemical_formula_sum 'Y1 Mg1'\n_cell_volume 54.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Mg Mg0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nMg 1 3.3", + "mbid": "mb-log-kvrh-01952", + "atom_sequences": "Y Mg", + "atom_sequences_plusplus": "Y Mg 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50", + "slices": "Y Mg 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nLi (1a) [Li][Ag]123[Ag@]45[Ag@]63[Ag@]37[Ag@@]82[Ag@@]21[Ag@]15[Ag@]54[Ag@@]67[Ag@@]45[Ag@@]21[Ag@]384\nAg (1b) [Ag]1[Ag][Ag][Ag]1.[Li][Ag]1([Li])([Li])([Li])[Ag]2[Ag]1[Ag][Ag]2\nAg (2d) [Li][Ag]1[Ag]2[Ag]([Li])[Ag]3[Ag]452[Ag]1[Ag]([Ag]4[Ag]35[Li])[Li]", + "composition": "Ag3Li", + "cif_symmetrized": "data_LiAg3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural LiAg3\n_chemical_formula_sum 'Li2 Ag6'\n_cell_volume 138.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ag Ag2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_LiAg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 5.05\n_cell_angle_alpha 132.11\n_cell_angle_beta 132.11\n_cell_angle_gamma 70.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAg3\n_chemical_formula_sum 'Li1 Ag3'\n_cell_volume 69.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.75 0.25 0.5 1.0\n Ag Ag2 1 0.25 0.75 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Li\nAg 1 2.9\nAg 2 2.9 1 60\nAg 2 2.9 3 60 1 110", + "mbid": "mb-log-kvrh-01965", + "atom_sequences": "Li Ag Ag Ag", + "atom_sequences_plusplus": "Li Ag Ag Ag 5.05 5.05 5.05 132 132 70", + "crystal_text_llm": "5.1 5.1 5.1\n132 132 70\nLi\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nAg\n0.50 0.50 0.00", + "slices": "Li Ag Ag Ag 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "P-3m1\nMg (1a) [As][Mg][As].[As].[As].[As].[As]\nBe (2d) [As][Be][As]1[Be][As][Be][As][Be]1\nAs (2d) [Be][As]([Be])[Be].[Be].[Mg].[Mg].[Mg]", + "composition": "As2Be2Mg", + "cif_symmetrized": "data_Mg(BeAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(BeAs)2\n_chemical_formula_sum 'Mg1 Be2 As2'\n_cell_volume 80.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 2 0.33 0.67 0.63 1.0\n As As2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Mg(BeAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BeAs)2\n_chemical_formula_sum 'Mg1 Be2 As2'\n_cell_volume 80.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.67 0.33 0.37 1.0\n Be Be2 1 0.33 0.67 0.63 1.0\n As As3 1 0.33 0.67 0.26 1.0\n As As4 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Mg\nBe 1 3.3\nBe 2 2.7 1 100\nAs 2 2.3 3 55 1 36\nAs 3 2.3 2 55 4 -180", + "mbid": "mb-log-kvrh-01977", + "atom_sequences": "Mg Be Be As As", + "atom_sequences_plusplus": "Mg Be Be As As 3.8 3.8 6.46 90 90 120", + "crystal_text_llm": "3.8 3.8 6.5\n89 89 120\nMg\n0.00 0.00 0.00\nBe\n0.67 0.33 0.37\nBe\n0.33 0.67 0.63\nAs\n0.33 0.67 0.26\nAs\n0.67 0.33 0.74", + "slices": "Mg Be Be As As 0 2 - - - 0 2 o o - 0 2 o - - 0 3 - - o 0 3 o o o 0 3 o - o 0 4 - o - 0 4 - - - 0 4 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 4 o o o 2 4 - o o 2 4 o + o 2 4 o o o 2 3 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Sc]345[Sc]671[Sc@]15[Sc@]58[Sc@@]94[Sc]423[Sc@@]26[Sc@]37[Sc@]18[Sc@]13[Sc@]42[Sc@]591\nC (1b) [Sc][C@]12[Sc@@]34[Sc@]51[Sc]123[Sc]4[Sc]51\nSc (3c) [C][Sc][C]", + "composition": "CInSc3", + "cif_symmetrized": "data_Sc3InC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3InC\n_chemical_formula_sum 'Sc3 In1 C1'\n_cell_volume 94.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3InC\n_chemical_formula_sum 'Sc3 In1 C1'\n_cell_volume 94.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n In In4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nIn 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-01983", + "atom_sequences": "Sc Sc Sc In C", + "atom_sequences_plusplus": "Sc Sc Sc In C 4.56 4.56 4.56 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nIn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc In C 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I-42d\nCd (2a) [P][Cd]([P])([P])[P]\nSn (2b) [P][Sn]([P])([P])[P]\nP (4d) [Cd][P]([Sn])([Sn])[Cd]", + "composition": "Cd2P4Sn2", + "cif_symmetrized": "data_CdSnP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 11.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CdSnP2\n_chemical_formula_sum 'Cd4 Sn4 P8'\n_cell_volume 420.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Sn Sn1 4 0.0 0.0 0.5 1.0\n P P2 8 0.24 0.75 0.62 1.0\n", + "cif_p1": "data_CdSnP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 7.23\n_cell_angle_alpha 114.45\n_cell_angle_beta 114.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnP2\n_chemical_formula_sum 'Cd2 Sn2 P4'\n_cell_volume 210.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.25 0.75 0.5 1.0\n Cd Cd5 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.5 0.5 0.0 1.0\n Sn Sn7 1 0.75 0.25 0.5 1.0\n P P0 1 0.87 0.88 0.25 1.0\n P P1 1 0.62 0.13 0.75 1.0\n P P2 1 0.38 0.38 0.25 1.0\n P P3 1 0.12 0.62 0.75 1.0\n", + "zmatrix": "Cd\nCd 1 4.2\nSn 1 4.2 2 61\nSn 2 4.2 3 60 1 -72\nP 3 2.5 1 90 4 -91\nP 4 2.5 2 89 1 90\nP 4 2.5 3 35 2 -35\nP 1 2.6 6 58 7 147", + "mbid": "mb-log-kvrh-01993", + "atom_sequences": "Cd Cd Sn Sn P P P P", + "atom_sequences_plusplus": "Cd Cd Sn Sn P P P P 5.99 5.99 7.23 114 114 90", + "crystal_text_llm": "6.0 6.0 7.2\n114 114 90\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nSn\n0.50 0.50 0.00\nSn\n0.75 0.25 0.50\nP\n0.87 0.88 0.25\nP\n0.62 0.13 0.75\nP\n0.38 0.38 0.25\nP\n0.12 0.62 0.75", + "slices": "Cd Cd Sn Sn P P P P 0 7 o o o 0 4 - o o 0 6 o o o 0 5 o + o 1 4 - - o 1 5 - o - 1 7 o - - 1 6 o o o 2 6 o o o 2 7 o o - 2 5 o o - 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "I4/mmm\nHo (1a) [Ag]1[Ag]2[Ag]345[Ho]6782[Ag]1([Ag][Ag]58)([Ag]6[Ag]4)[Ag]7[Ag]3\nAg (2e) [Ag]12[Ag]3456[Ho]781[Ag]3[Ho@]13[Ho@@]92[Ag@@]23[Ho]61([Ag]58)[Ho@@]92[Ag]47", + "composition": "Ag2Ho", + "cif_symmetrized": "data_HoAg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 9.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HoAg2\n_chemical_formula_sum 'Ho2 Ag4'\n_cell_volume 129.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_HoAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.32\n_cell_angle_alpha 110.61\n_cell_angle_beta 110.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAg2\n_chemical_formula_sum 'Ho1 Ag2'\n_cell_volume 64.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.0 1.0\n Ag Ag0 1 0.33 0.33 0.66 1.0\n Ag Ag1 1 0.67 0.67 0.34 1.0\n", + "zmatrix": "Ho\nAg 1 3.1\nAg 2 3.0 1 61", + "mbid": "mb-log-kvrh-01999", + "atom_sequences": "Ho Ag Ag", + "atom_sequences_plusplus": "Ho Ag Ag 3.74 3.74 5.32 110 110 90", + "crystal_text_llm": "3.7 3.7 5.3\n110 110 89\nHo\n0.00 0.00 0.00\nAg\n0.33 0.33 0.66\nAg\n0.67 0.67 0.34", + "slices": "Ho Ag Ag 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P6_3/mmc\nPd (2a) [Bi]1[Pd]2[Bi][Pd]341([Bi]2)[Bi][Pd]([Bi]3)[Bi]4\nBi (2c) [Pd][Pd][Bi]1[Pd][Pd]1.[Pd][Pd]", + "composition": "Bi2Pd2", + "cif_symmetrized": "data_BiPd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BiPd\n_chemical_formula_sum 'Bi2 Pd2'\n_cell_volume 93.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.33 0.67 0.25 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPd\n_chemical_formula_sum 'Bi2 Pd2'\n_cell_volume 93.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.67 0.33 0.75 1.0\n Bi Bi1 1 0.33 0.67 0.25 1.0\n Pd Pd2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Bi\nBi 1 3.8\nPd 1 2.9 2 48\nPd 2 2.9 3 60 1 131", + "mbid": "mb-log-kvrh-02004", + "atom_sequences": "Bi Bi Pd Pd", + "atom_sequences_plusplus": "Bi Bi Pd Pd 4.31 4.31 5.8 90 90 119", + "crystal_text_llm": "4.3 4.3 5.8\n90 90 119\nBi\n0.67 0.33 0.75\nBi\n0.33 0.67 0.25\nPd\n0.00 0.00 0.50\nPd\n0.00 0.00 0.00", + "slices": "Bi Bi Pd Pd 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o o 1 2 o + o 1 2 + + o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "R-3m\nAu (1a) [O][Au][O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr].[Cr].[Au]", + "composition": "AuCrO2", + "cif_symmetrized": "data_CrAuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 18.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CrAuO2\n_chemical_formula_sum 'Cr3 Au3 O6'\n_cell_volume 151.8\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 -0.0 -0.0 0.5 1.0\n Au Au1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CrAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 6.43\n_cell_angle_alpha 76.17\n_cell_angle_beta 76.17\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuO2\n_chemical_formula_sum 'Cr1 Au1 O2'\n_cell_volume 50.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", + "zmatrix": "Cr\nAu 1 4.7\nO 1 2.0 2 110\nO 1 2.0 3 180 2 112", + "mbid": "mb-log-kvrh-02008", + "atom_sequences": "Cr Au O O", + "atom_sequences_plusplus": "Cr Au O O 3.07 3.07 6.43 76 76 60", + "crystal_text_llm": "3.1 3.1 6.4\n76 76 59\nCr\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", + "slices": "Cr Au O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "R32\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nB (2c) [O]B([O])[O]\nAl (2c) [O][Al]([O])([O])[O]\nO (6f) [B]O[Al]", + "composition": "Al2B2BaO7", + "cif_symmetrized": "data_BaAl2B2O7\n_symmetry_space_group_name_H-M R32\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 24.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural BaAl2B2O7\n_chemical_formula_sum 'Ba3 Al6 B6 O21'\n_cell_volume 551.61\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.0 0.0 1.0\n Al Al1 6 0.0 0.0 0.57 1.0\n B B2 6 0.0 0.0 0.26 1.0\n O O3 18 0.03 0.45 0.93 1.0\n O O4 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BaAl2B2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.81\n_cell_length_b 8.81\n_cell_length_c 8.81\n_cell_angle_alpha 33.34\n_cell_angle_beta 33.34\n_cell_angle_gamma 33.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl2B2O7\n_chemical_formula_sum 'Ba1 Al2 B2 O7'\n_cell_volume 183.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Al Al9 1 0.57 0.57 0.57 1.0\n Al Al10 1 0.43 0.43 0.43 1.0\n B B0 1 0.74 0.74 0.74 1.0\n B B1 1 0.26 0.26 0.26 1.0\n O O2 1 0.48 0.96 0.35 1.0\n O O3 1 0.35 0.48 0.96 1.0\n O O4 1 0.96 0.35 0.48 1.0\n O O5 1 0.5 0.5 0.5 1.0\n O O6 1 0.04 0.52 0.65 1.0\n O O7 1 0.65 0.04 0.52 1.0\n O O8 1 0.52 0.65 0.04 1.0\n", + "zmatrix": "Ba\nAl 1 14.2\nAl 2 3.4 1 0\nB 2 4.2 3 180 1 90\nB 3 4.2 1 0 2 90\nO 2 1.8 4 65 3 137\nO 2 1.8 6 103 4 53\nO 2 1.8 6 103 7 -107\nO 2 1.7 3 0 8 68\nO 3 1.8 9 115 5 -145\nO 3 1.8 10 103 9 127\nO 3 1.8 11 103 10 -107", + "mbid": "mb-log-kvrh-02017", + "atom_sequences": "Ba Al Al B B O O O O O O O", + "atom_sequences_plusplus": "Ba Al Al B B O O O O O O O 8.81 8.81 8.81 33 33 33", + "crystal_text_llm": "8.8 8.8 8.8\n33 33 33\nBa\n0.00 0.00 0.00\nAl\n0.57 0.57 0.57\nAl\n0.43 0.43 0.43\nB\n0.74 0.74 0.74\nB\n0.26 0.26 0.26\nO\n0.48 0.96 0.35\nO\n0.35 0.48 0.96\nO\n0.96 0.35 0.48\nO\n0.50 0.50 0.50\nO\n0.04 0.52 0.65\nO\n0.65 0.04 0.52\nO\n0.52 0.65 0.04", + "slices": "Ba Al Al B B O O O O O O O 0 4 o - o 0 4 - o o 0 4 o o - 0 7 - - o 0 7 - o - 0 5 - - o 0 5 o - - 0 9 o - o 0 9 o o - 0 3 - - o 0 3 o - - 0 3 - o - 0 6 - o - 0 6 o - - 0 11 - o o 0 11 o - o 0 10 - o o 0 10 o o - 1 8 o o o 1 6 o o o 1 7 o o o 1 5 o o o 2 9 o o o 2 10 o o o 2 11 o o o 2 8 o o o 3 11 o o + 3 9 + o o 3 10 o + o 4 7 - o o 4 5 o - o 4 6 o o - " + }, + { + "local_env": "P-43m\nTa (1a) [Cu]1[S@]23[Cu][S@]45[Ta]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[Ta]2[Cu]341(S2)S[Ta]4S3\nS (4e) [Cu]1[Ta]23S1([Cu]2)[Cu]3", + "composition": "Cu3S4Ta", + "cif_symmetrized": "data_TaCu3S4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural TaCu3S4\n_chemical_formula_sum 'Ta1 Cu3 S4'\n_cell_volume 172.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.5 1.0\n S S2 4 0.24 0.24 0.24 1.0\n", + "cif_p1": "data_TaCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCu3S4\n_chemical_formula_sum 'Ta1 Cu3 S4'\n_cell_volume 172.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", + "zmatrix": "Ta\nCu 1 2.8\nCu 1 2.8 2 90\nCu 1 2.8 2 90 3 90\nS 3 4.7 4 65 1 162\nS 5 4.1 2 49 4 -97\nS 5 4.1 6 60 2 60\nS 1 2.3 2 55 3 45", + "mbid": "mb-log-kvrh-02022", + "atom_sequences": "Ta Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Ta Cu Cu Cu S S S S 5.56 5.56 5.56 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nTa\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", + "slices": "Ta Cu Cu Cu S S S S 0 4 - - o 0 5 - o - 0 3 - o o 0 3 o o o 0 6 o - - 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 7 o o o 1 4 - - o 1 5 - o o 1 6 o - o 1 7 o o o 2 5 - o - 2 4 - o o 2 7 o o o 2 6 o o - 3 6 o - - 3 7 o o o 3 4 o - o 3 5 o o - " + }, + { + "local_env": "P6/mmm\nN (1a) [Li][N]([Li])([Li])[Li].[Li].[Li].[Li].[Li]\nLi (1b) [Li][N].[N]\nLi (2c) [Li][N]([Li])([Li])[Li].[Li]N([Li])[Li].[Li][N][Li].[Li]", + "composition": "Li3N", + "cif_symmetrized": "data_Li3N\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li3 N1'\n_cell_volume 44.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li3 N1'\n_cell_volume 44.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.33 0.67 0.0 1.0\n Li Li2 1 0.67 0.33 0.0 1.0\n N N3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 2 2.1 1 68\nN 1 1.9 2 47 3 -69", + "mbid": "mb-log-kvrh-02029", + "atom_sequences": "Li Li Li N", + "atom_sequences_plusplus": "Li Li Li N 3.65 3.65 3.89 90 90 120", + "crystal_text_llm": "3.7 3.7 3.9\n90 90 120\nLi\n0.00 0.00 0.50\nLi\n0.33 0.67 0.00\nLi\n0.67 0.33 0.00\nN\n0.00 0.00 0.00", + "slices": "Li Li Li N 0 3 o o o 0 3 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o + o 1 3 o o o 1 3 + + o 2 3 o o o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pm-3m\nBa (1a) [Cd][Ba][Cd]1([Ba][Cd][Ba][Cd][Ba][Cd])[Ba][Cd][Ba][Cd][Ba]1.[Cd]\nCd (1b) [Cd][Ba][Cd][Ba][Cd@]12[Ba][Cd]3[Ba][Cd][Ba][Cd@]([Ba]1)([Ba]2)[Ba]3.[Cd]", + "composition": "BaCd", + "cif_symmetrized": "data_BaCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaCd\n_chemical_formula_sum 'Ba1 Cd1'\n_cell_volume 78.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_BaCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCd\n_chemical_formula_sum 'Ba1 Cd1'\n_cell_volume 78.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ba\nCd 1 3.7", + "mbid": "mb-log-kvrh-02040", + "atom_sequences": "Ba Cd", + "atom_sequences_plusplus": "Ba Cd 4.28 4.28 4.28 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50", + "slices": "Ba Cd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I-4\nZn (1a) [Te][Zn]([Te])([Te])[Te]\nAl (1b) [Te][Al]([Te])([Te])[Te]\nAl (1d) [Te][Al]([Te])([Te])[Te]\nTe (4g) [Al][Te][Al].[Zn]", + "composition": "Al2Te4Zn", + "cif_symmetrized": "data_Al2ZnTe4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 11.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Al2ZnTe4\n_chemical_formula_sum 'Al4 Zn2 Te8'\n_cell_volume 444.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Al Al1 2 0.0 0.5 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n Te Te3 8 0.24 0.26 0.37 1.0\n", + "cif_p1": "data_Al2ZnTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 7.38\n_cell_angle_alpha 114.39\n_cell_angle_beta 114.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2ZnTe4\n_chemical_formula_sum 'Al2 Zn1 Te4'\n_cell_volume 222.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.75 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.4 0.37 0.27 1.0\n Te Te4 1 0.11 0.6 0.73 1.0\n Te Te5 1 0.63 0.13 0.73 1.0\n Te Te6 1 0.87 0.89 0.27 1.0\n", + "zmatrix": "Al\nAl 1 4.3\nZn 1 4.3 2 61\nTe 1 2.7 2 37 3 40\nTe 1 2.7 4 106 3 61\nTe 4 4.0 5 62 3 -93\nTe 2 2.7 4 107 1 62", + "mbid": "mb-log-kvrh-02047", + "atom_sequences": "Al Al Zn Te Te Te Te", + "atom_sequences_plusplus": "Al Al Zn Te Te Te Te 6.09 6.09 7.38 114 114 90", + "crystal_text_llm": "6.1 6.1 7.4\n114 114 89\nAl\n0.25 0.75 0.50\nAl\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nTe\n0.40 0.37 0.27\nTe\n0.11 0.60 0.73\nTe\n0.63 0.13 0.73\nTe\n0.87 0.89 0.27", + "slices": "Al Al Zn Te Te Te Te 0 4 o o o 0 6 - o o 0 3 o o o 0 5 o + o 1 3 o o o 1 4 o o - 1 5 o o - 1 6 o o o 2 6 - - o 2 5 - o - 2 4 o - - 2 3 o o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Rh@@]123[Rh@]45[Rh@]63[Rh]378[Rh@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Pr]6784[Rh]421[Rh]396[Rh]%10574\nB (1b) [Rh][B@]12[Rh@@]34[Rh@]51[Rh]123[Rh]4[Rh]51\nRh (3c) [B][Rh][B]", + "composition": "BPrRh3", + "cif_symmetrized": "data_PrBRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrBRh3\n_chemical_formula_sum 'Pr1 B1 Rh3'\n_cell_volume 78.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrBRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrBRh3\n_chemical_formula_sum 'Pr1 B1 Rh3'\n_cell_volume 78.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Pr\nB 1 3.7\nRh 2 2.1 1 55\nRh 2 2.1 1 55 3 -120\nRh 2 2.1 1 55 3 120", + "mbid": "mb-log-kvrh-02051", + "atom_sequences": "Pr B Rh Rh Rh", + "atom_sequences_plusplus": "Pr B Rh Rh Rh 4.28 4.28 4.28 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nPr\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50", + "slices": "Pr B Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P6_3/mmc\nRe (2d) [Ir]1234[Ir]567[Ir]891[Re]1%1045[Ir]45%11[Ir@@]%122[Ir@@]34[Ir@]27[Ir@]36[Ir@]48[Ir@]9%12[Ir]154[Ir]%10%1123\nIr (6h) [Ir]12345[Ir]678[Ir]9%103[Re]356[Ir@@]56[Re]%11%124[Ir]4%131[Ir]12%11[Re@@]95[Ir@@]%101[Ir@@]8%13[Re@]74[Ir@@]36%12", + "composition": "Ir6Re2", + "cif_symmetrized": "data_ReIr3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ReIr3\n_chemical_formula_sum 'Re2 Ir6'\n_cell_volume 116.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.33 0.67 0.75 1.0\n Ir Ir1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_ReIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReIr3\n_chemical_formula_sum 'Re2 Ir6'\n_cell_volume 116.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.33 0.67 0.75 1.0\n Re Re1 1 0.67 0.33 0.25 1.0\n Ir Ir2 1 0.17 0.33 0.25 1.0\n Ir Ir3 1 0.67 0.83 0.25 1.0\n Ir Ir4 1 0.17 0.83 0.25 1.0\n Ir Ir5 1 0.83 0.67 0.75 1.0\n Ir Ir6 1 0.33 0.17 0.75 1.0\n Ir Ir7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Re\nRe 1 3.9\nIr 1 2.7 2 46\nIr 1 2.7 3 61 2 55\nIr 1 2.7 4 61 3 -71\nIr 2 2.7 4 60 1 -56\nIr 2 2.7 3 60 6 56\nIr 2 2.7 6 61 7 -71", + "mbid": "mb-log-kvrh-02080", + "atom_sequences": "Re Re Ir Ir Ir Ir Ir Ir", + "atom_sequences_plusplus": "Re Re Ir Ir Ir Ir Ir Ir 5.54 5.54 4.4 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 120\nRe\n0.33 0.67 0.75\nRe\n0.67 0.33 0.25\nIr\n0.17 0.33 0.25\nIr\n0.67 0.83 0.25\nIr\n0.17 0.83 0.25\nIr\n0.83 0.67 0.75\nIr\n0.33 0.17 0.75\nIr\n0.83 0.17 0.75", + "slices": "Re Re Ir Ir Ir Ir Ir Ir 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "R-3m\nRb (1a) [Rb]O[Rb].[Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O].[O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr].[Rb][Rb].[Cr].[Rb]", + "composition": "CrO2Rb", + "cif_symmetrized": "data_RbCrO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 18.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural RbCrO2\n_chemical_formula_sum 'Rb3 Cr3 O6'\n_cell_volume 163.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 3 0.0 0.0 0.0 1.0\n Cr Cr1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_RbCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 6.53\n_cell_angle_alpha 28.12\n_cell_angle_beta 28.12\n_cell_angle_gamma 28.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrO2\n_chemical_formula_sum 'Rb1 Cr1 O2'\n_cell_volume 54.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.22 0.22 0.22 1.0\n O O3 1 0.78 0.78 0.78 1.0\n", + "zmatrix": "Rb\nCr 1 9.4\nO 1 4.1 2 0\nO 2 5.3 3 180 1 90", + "mbid": "mb-log-kvrh-02085", + "atom_sequences": "Rb Cr O O", + "atom_sequences_plusplus": "Rb Cr O O 6.53 6.53 6.53 28 28 28", + "crystal_text_llm": "6.5 6.5 6.5\n28 28 28\nRb\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.22 0.22 0.22\nO\n0.78 0.78 0.78", + "slices": "Rb Cr O O 0 2 o - o 0 2 - o o 0 2 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Si]1234[Tb]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Tb]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Tb]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Tb]12[Rh]2%10%11[Si]%12468[Rh]41%10[Tb]35[Rh]%11%124[Tb]792\nRh (3g) [Tb]1[Si]234[Tb][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Tb][Si]38([Rh]5[Rh]613)[Tb]2", + "composition": "Rh3Si2Tb", + "cif_symmetrized": "data_TbSi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbSi2Rh3\n_chemical_formula_sum 'Tb1 Si2 Rh3'\n_cell_volume 97.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TbSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSi2Rh3\n_chemical_formula_sum 'Tb1 Si2 Rh3'\n_cell_volume 97.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Si Si2 1 0.67 0.33 0.0 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.5 0.5 1.0\n Rh Rh5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Tb\nSi 1 3.2\nSi 2 3.2 1 60\nRh 2 2.4 1 71 3 -127\nRh 2 2.4 3 49 4 37\nRh 3 2.4 5 69 1 -76", + "mbid": "mb-log-kvrh-02087", + "atom_sequences": "Tb Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Tb Si Si Rh Rh Rh 5.53 5.53 3.68 90 90 120", + "crystal_text_llm": "5.5 5.5 3.7\n90 90 120\nTb\n0.00 0.00 0.00\nSi\n0.33 0.67 0.00\nSi\n0.67 0.33 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50", + "slices": "Tb Si Si Rh Rh Rh 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 1 4 o o - 1 4 o o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 3 + o - 2 3 + o o 3 5 - o o 3 5 o + o 3 4 - o o 3 4 o o o 4 5 o + o 4 5 o o o " + }, + { + "local_env": "P-6m2\nRh (1a) [Li][Rh]1([Li])[Rh]=[Rh][Rh]=[Rh][Rh]1([Li])[Li].[Li][Rh][Li]\nLi (1d) [Rh]1[Rh][Rh]1.[Li][Rh]1([Li])[Rh]([Rh]1([Li])[Li])([Li])([Li])[Li]", + "composition": "LiRh", + "cif_symmetrized": "data_LiRh\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.68\n_cell_length_b 2.68\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiRh\n_chemical_formula_sum 'Li1 Rh1'\n_cell_volume 27.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.68\n_cell_length_b 2.68\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiRh\n_chemical_formula_sum 'Li1 Rh1'\n_cell_volume 27.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nRh 1 2.7", + "mbid": "mb-log-kvrh-02091", + "atom_sequences": "Li Rh", + "atom_sequences_plusplus": "Li Rh 2.68 2.68 4.36 90 90 120", + "crystal_text_llm": "2.7 2.7 4.4\n90 90 120\nLi\n0.33 0.67 0.50\nRh\n0.00 0.00 0.00", + "slices": "Li Rh 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o + o 0 1 o + + 0 1 o o o 0 1 o o + 0 1 + + o 0 1 + + + 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "R-3m\nTm (1a) [O][Tm]([O])([O])([O])([O])[O]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Tm]O[Tm].[Na][Na].[Na].[Tm]", + "composition": "NaO2Tm", + "cif_symmetrized": "data_NaTmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 16.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaTmO2\n_chemical_formula_sum 'Na3 Tm3 O6'\n_cell_volume 163.55\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Tm Tm1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NaTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 5.89\n_cell_length_c 3.36\n_cell_angle_alpha 106.6\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTmO2\n_chemical_formula_sum 'Na1 Tm1 O2'\n_cell_volume 54.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tm Tm1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.79 0.26 1.0\n O O3 1 0.74 0.21 0.74 1.0\n", + "zmatrix": "Na\nTm 1 3.4\nO 1 2.5 2 95\nO 1 2.5 2 85 3 -180", + "mbid": "mb-log-kvrh-02095", + "atom_sequences": "Na Tm O O", + "atom_sequences_plusplus": "Na Tm O O 3.36 5.89 3.36 106 60 106", + "crystal_text_llm": "3.4 5.9 3.4\n106 60 106\nNa\n0.50 0.50 0.50\nTm\n0.00 0.00 0.00\nO\n0.26 0.79 0.26\nO\n0.74 0.21 0.74", + "slices": "Na Tm O O 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o o 0 2 o o + 0 2 + o o 1 2 - - o 1 2 o - - 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Pt]345[Ga]6[Pt@]72[Ga]2[Pt@@]81[Ti@@]14[Ti@@]45[Ti@]57[Pt@]76[Ga]3[Pt@@]31[Ga]8[Pt]245[Ga]73\nGa (2c) [Pt]12[Ti@]34[Pt]567[Ti@]82[Pt]29%10[Ti@]%111[Pt]13([Ti@]45[Pt]([Ti@@]2%111)[Ti@@]689)[Ga]7%10\nPt (2d) [Ti]1[Ti]2[Ga]1[Pt]1345[Ga]2[Ti]1[Ti][Ga]3[Ti]12[Ga]4[Ti]2[Ga]51", + "composition": "Ga2Pt2Ti2", + "cif_symmetrized": "data_TiGaPt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiGaPt\n_chemical_formula_sum 'Ti2 Ga2 Pt2'\n_cell_volume 93.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n Pt Pt2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiGaPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaPt\n_chemical_formula_sum 'Ti2 Ga2 Pt2'\n_cell_volume 93.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.25 1.0\n Ga Ga3 1 0.67 0.33 0.75 1.0\n Pt Pt4 1 0.33 0.67 0.75 1.0\n Pt Pt5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nGa 2 2.9 1 62\nGa 2 2.9 3 81 1 129\nPt 4 2.5 3 47 2 -90\nPt 3 2.5 4 47 1 -50", + "mbid": "mb-log-kvrh-02096", + "atom_sequences": "Ti Ti Ga Ga Pt Pt", + "atom_sequences_plusplus": "Ti Ti Ga Ga Pt Pt 4.42 4.42 5.52 90 90 120", + "crystal_text_llm": "4.4 4.4 5.5\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nPt\n0.33 0.67 0.75\nPt\n0.67 0.33 0.25", + "slices": "Ti Ti Ga Ga Pt Pt 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o - 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "I2_13\nK (4a) [O][K].[O].[O].[O].[O].[O].[Sn]\nSn (4a) [O][Sn]([O])[O]\nO (6b) [K][Sn]O[Sn][K]", + "composition": "K4O6Sn4", + "cif_symmetrized": "data_K2Sn2O3\n_symmetry_space_group_name_H-M I2_13\n_cell_length_a 8.51\n_cell_length_b 8.51\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 199\n_chemical_formula_structural K2Sn2O3\n_chemical_formula_sum 'K8 Sn8 O12'\n_cell_volume 617.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z, -x, -y+1/2'\n 7 '-z+1/2, x, -y'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y+1/2, z, -x'\n 11 '-y, -z+1/2, x'\n 12 'y+1/2, -z+1/2, -x'\n 13 'x+1/2, y+1/2, z+1/2'\n 14 '-x+1/2, -y, z+1/2'\n 15 'x+1/2, -y+1/2, -z'\n 16 '-x+1/2, y, -z'\n 17 'z+1/2, x+1/2, y+1/2'\n 18 'z+1/2, -x+1/2, -y'\n 19 '-z, x+1/2, -y+1/2'\n 20 '-z, -x+1/2, y'\n 21 'y+1/2, z+1/2, x+1/2'\n 22 '-y, z+1/2, -x+1/2'\n 23 '-y+1/2, -z, x+1/2'\n 24 'y, -z, -x+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.24 0.24 0.24 1.0\n Sn Sn1 8 0.01 0.01 0.01 1.0\n O O2 12 0.0 0.25 0.98 1.0\n", + "cif_p1": "data_K2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 7.37\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Sn2O3\n_chemical_formula_sum 'K4 Sn4 O6'\n_cell_volume 308.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.48 0.5 0.0 1.0\n K K7 1 0.02 0.02 0.02 1.0\n K K8 1 0.0 0.48 0.5 1.0\n K K9 1 0.5 0.0 0.48 1.0\n Sn Sn10 1 0.5 0.0 0.01 1.0\n Sn Sn11 1 0.0 0.01 0.5 1.0\n Sn Sn12 1 0.49 0.49 0.49 1.0\n Sn Sn13 1 0.01 0.5 0.0 1.0\n O O0 1 0.75 0.98 0.23 1.0\n O O1 1 0.25 0.52 0.27 1.0\n O O2 1 0.98 0.23 0.75 1.0\n O O3 1 0.23 0.75 0.98 1.0\n O O4 1 0.27 0.25 0.52 1.0\n O O5 1 0.52 0.27 0.25 1.0\n", + "zmatrix": "K\nK 1 4.1\nK 2 4.1 1 92\nK 2 4.1 3 92 1 92\nSn 4 3.5 2 56 1 -46\nSn 3 3.5 2 56 4 -46\nSn 2 3.5 4 56 1 -46\nSn 1 3.5 2 56 3 -46\nO 1 2.9 8 95 7 -93\nO 8 2.1 7 6 3 46\nO 4 2.9 5 95 7 -93\nO 3 2.9 6 95 7 -93\nO 6 2.1 7 6 4 46\nO 5 2.1 7 6 1 46", + "mbid": "mb-log-kvrh-02105", + "atom_sequences": "K K K K Sn Sn Sn Sn O O O O O O", + "atom_sequences_plusplus": "K K K K Sn Sn Sn Sn O O O O O O 7.37 7.37 7.37 109 109 109", + "crystal_text_llm": "7.4 7.4 7.4\n109 109 109\nK\n0.48 0.50 0.00\nK\n0.02 0.02 0.02\nK\n0.00 0.48 0.50\nK\n0.50 0.00 0.48\nSn\n0.50 0.00 0.01\nSn\n0.00 0.01 0.50\nSn\n0.49 0.49 0.49\nSn\n0.01 0.50 0.00\nO\n0.75 0.98 0.23\nO\n0.25 0.52 0.27\nO\n0.98 0.23 0.75\nO\n0.23 0.75 0.98\nO\n0.27 0.25 0.52\nO\n0.52 0.27 0.25", + "slices": "K K K K Sn Sn Sn Sn O O O O O O 0 12 o o - 0 10 - o - 0 11 o o - 0 9 o o o 0 7 o o o 0 13 o o o 0 8 o o o 1 8 - - o 1 10 - o - 1 9 o o o 1 11 o - - 1 13 o o o 1 12 o o o 1 6 o o o 2 13 - o o 2 8 - - o 2 12 o o o 2 5 o o o 2 10 - o o 2 9 o o o 2 11 o o o 3 11 o - - 3 9 o - o 3 13 o o o 3 12 o o o 3 8 o - o 3 4 o o o 3 10 o o o 4 11 o - - 4 13 o o o 4 8 o - o 5 8 - - o 5 10 - o o 5 12 o o o 6 12 o o o 6 9 o o o 6 13 o o o 7 10 - o - 7 11 o o - 7 9 o o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]3C42[Nb]1[Nb]4[Nb]3\nSn (2d) [Sn]1[Nb]23[Sn][Nb]41[Nb]156[Nb]784[Sn][Nb]42([Nb]3([Sn]184)([Sn]5)[Sn]6)[Sn]7\nNb (4f) [C][Nb]([Sn])([Sn])([Sn])([C])[C]", + "composition": "C2Nb4Sn2", + "cif_symmetrized": "data_Nb2SnC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb2SnC\n_chemical_formula_sum 'Nb4 Sn2 C2'\n_cell_volume 129.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.33 0.67 0.08 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2SnC\n_chemical_formula_sum 'Nb4 Sn2 C2'\n_cell_volume 129.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.33 0.67 0.08 1.0\n Nb Nb3 1 0.33 0.67 0.42 1.0\n Nb Nb4 1 0.67 0.33 0.58 1.0\n Nb Nb5 1 0.67 0.33 0.92 1.0\n Sn Sn6 1 0.33 0.67 0.75 1.0\n Sn Sn7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Nb\nNb 1 4.6\nNb 2 3.0 1 140\nNb 3 4.6 2 140 1 180\nSn 4 3.0 3 39 2 0\nSn 1 3.0 2 39 3 0\nC 1 2.2 6 98 2 -132\nC 3 2.2 2 48 6 -90", + "mbid": "mb-log-kvrh-02124", + "atom_sequences": "Nb Nb Nb Nb Sn Sn C C", + "atom_sequences_plusplus": "Nb Nb Nb Nb Sn Sn C C 3.28 3.28 13.87 90 90 120", + "crystal_text_llm": "3.3 3.3 13.9\n90 90 120\nNb\n0.33 0.67 0.08\nNb\n0.33 0.67 0.42\nNb\n0.67 0.33 0.58\nNb\n0.67 0.33 0.92\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Nb Nb Nb Nb Sn Sn C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pnma\nMg (4c) [Mg]1[Sn@]23[Sr][Sn@]41[Mg][Sn@@]1([Mg]2)[Sr][Sn@@]([Sr]3)([Sr]4)[Sr]1.[Sr]\nSn (4c) [Sr]1[Sr][Sr][Mg][Sn]2([Mg][Sr]1)[Mg][Sr][Mg]2\nSr (4c) [Sr][Sn]1[Mg][Sn]2[Mg][Sn]3[Mg][Sn@@]4([Mg]1)[Sr][Sn@]([Mg]2)([Sr]4)[Mg]3", + "composition": "Mg4Sn4Sr4", + "cif_symmetrized": "data_SrMgSn\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.24\n_cell_length_b 4.9\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrMgSn\n_chemical_formula_sum 'Sr4 Mg4 Sn4'\n_cell_volume 361.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.01 0.25 0.19 1.0\n Mg Mg1 4 0.15 0.25 0.57 1.0\n Sn Sn2 4 0.22 0.75 0.39 1.0\n", + "cif_p1": "data_SrMgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 8.24\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgSn\n_chemical_formula_sum 'Sr4 Mg4 Sn4'\n_cell_volume 361.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.75 0.99 0.19 1.0\n Sr Sr5 1 0.25 0.51 0.69 1.0\n Sr Sr6 1 0.25 0.01 0.81 1.0\n Sr Sr7 1 0.75 0.49 0.31 1.0\n Mg Mg0 1 0.75 0.35 0.93 1.0\n Mg Mg1 1 0.25 0.65 0.07 1.0\n Mg Mg2 1 0.75 0.85 0.57 1.0\n Mg Mg3 1 0.25 0.15 0.43 1.0\n Sn Sn8 1 0.25 0.78 0.39 1.0\n Sn Sn9 1 0.25 0.28 0.11 1.0\n Sn Sn10 1 0.75 0.72 0.89 1.0\n Sn Sn11 1 0.75 0.22 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 6.4\nSr 2 4.3 1 140\nSr 2 4.2 1 41 3 0\nMg 2 3.5 3 59 4 -89\nMg 4 3.5 1 59 2 89\nMg 1 3.6 4 57 2 37\nMg 3 3.6 2 57 4 -37\nSn 7 3.0 6 28 2 -53\nSn 6 3.1 8 32 4 110\nSn 5 3.1 7 32 2 -110\nSn 8 3.0 5 28 4 53", + "mbid": "mb-log-kvrh-02135", + "atom_sequences": "Sr Sr Sr Sr Mg Mg Mg Mg Sn Sn Sn Sn", + "atom_sequences_plusplus": "Sr Sr Sr Sr Mg Mg Mg Mg Sn Sn Sn Sn 4.9 8.24 8.94 90 90 90", + "crystal_text_llm": "4.9 8.2 8.9\n90 90 90\nSr\n0.75 0.99 0.19\nSr\n0.25 0.51 0.69\nSr\n0.25 0.01 0.81\nSr\n0.75 0.49 0.31\nMg\n0.75 0.35 0.93\nMg\n0.25 0.65 0.07\nMg\n0.75 0.85 0.57\nMg\n0.25 0.15 0.43\nSn\n0.25 0.78 0.39\nSn\n0.25 0.28 0.11\nSn\n0.75 0.72 0.89\nSn\n0.75 0.22 0.61", + "slices": "Sr Sr Sr Sr Mg Mg Mg Mg Sn Sn Sn Sn 0 5 o o o 0 5 + o o 0 8 o o o 0 8 + o o 0 9 o + o 0 9 + + o 0 2 o + - 0 2 + + - 0 7 o + o 0 7 + + o 0 10 o o - 0 6 o o o 0 4 o + - 0 11 o + o 1 11 - o o 1 11 o o o 1 3 - o o 1 3 o o o 1 4 - o o 1 4 o o o 1 6 - o o 1 6 o o o 1 10 - o o 1 10 o o o 1 7 o o o 1 9 o o + 1 8 o o o 1 5 o o + 2 6 - - o 2 6 o - o 2 10 - - o 2 10 o - o 2 11 - o o 2 11 o o o 2 4 - o o 2 4 o o o 2 8 o - o 2 5 o - + 2 7 o o o 2 9 o o + 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 4 o o - 3 11 o o o 3 10 o o - 3 6 o o o 4 9 o o + 4 9 + o + 4 5 o o + 4 5 + o + 4 11 o o o 4 10 o o o 5 10 - o - 5 10 o o - 5 9 o o o 5 8 o o o 6 8 o o o 6 8 + o o 6 7 o + o 6 7 + + o 6 10 o o o 6 11 o + o 7 11 - o o 7 11 o o o 7 8 o - o 7 9 o o o " + }, + { + "local_env": "Immm\nO (1a) O1[Cu]234[Sr][Cu]1([Sr]2)([Sr]3)[Sr]4\nCu (1d) [O][Cu]([O])([O])[O]\nSr (2j) [O][Sr][O].[O].[O].[O].[O].[O]\nO (2j) [Sr]O[Cu]12([Sr][Sr]2)[Sr][Sr]1", + "composition": "CuO3Sr2", + "cif_symmetrized": "data_Sr2CuO3\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.55\n_cell_length_b 3.97\n_cell_length_c 12.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Sr2CuO3\n_chemical_formula_sum 'Sr4 Cu2 O6'\n_cell_volume 178.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.35 1.0\n Cu Cu1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.5 0.15 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr2CuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.97\n_cell_length_c 6.88\n_cell_angle_alpha 106.78\n_cell_angle_beta 104.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2CuO3\n_chemical_formula_sum 'Sr2 Cu1 O3'\n_cell_volume 89.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.65 0.15 0.29 1.0\n Sr Sr5 1 0.35 0.85 0.71 1.0\n Cu Cu3 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.0 0.0 1.0\n O O1 1 0.85 0.35 0.69 1.0\n O O2 1 0.15 0.65 0.31 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nCu 1 3.3 2 80\nO 3 2.0 1 52 2 -123\nO 1 2.5 2 45 4 -148\nO 3 2.0 2 0 1 18", + "mbid": "mb-log-kvrh-02144", + "atom_sequences": "Sr Sr Cu O O O", + "atom_sequences_plusplus": "Sr Sr Cu O O O 3.55 3.97 6.88 106 104 90", + "crystal_text_llm": "3.5 4.0 6.9\n106 104 90\nSr\n0.65 0.15 0.29\nSr\n0.35 0.85 0.71\nCu\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.85 0.35 0.69\nO\n0.15 0.65 0.31", + "slices": "Sr Sr Cu O O O 0 3 o o o 0 3 + o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 4 o o o 1 5 o o o 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 3 o + + 1 3 + + + 2 4 - o - 2 3 o + o 2 3 o o o 2 5 o o o " + }, + { + "local_env": "Pnma\nPb (4b) Br[Pb](Br)(Br)Br.[Br].[Br]\nCs (4c) Br[Cs].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (4c) Br[Pb].[Cs].[Cs].[Pb]\nBr (8d) Br[Pb].[Cs].[Cs].[Cs].[Pb]", + "composition": "Br12Cs4Pb4", + "cif_symmetrized": "data_CsPbBr3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.43\n_cell_length_b 12.01\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CsPbBr3\n_chemical_formula_sum 'Cs4 Pb4 Br12'\n_cell_volume 847.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.03 0.75 0.01 1.0\n Pb Pb1 4 0.0 0.0 0.5 1.0\n Br Br2 8 0.21 0.03 0.79 1.0\n Br Br3 4 0.01 0.25 0.45 1.0\n", + "cif_p1": "data_CsPbBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.37\n_cell_length_b 8.43\n_cell_length_c 12.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPbBr3\n_chemical_formula_sum 'Cs4 Pb4 Br12'\n_cell_volume 847.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.51 0.47 0.25 1.0\n Cs Cs1 1 0.01 0.03 0.75 1.0\n Cs Cs2 1 0.99 0.97 0.25 1.0\n Cs Cs3 1 0.49 0.53 0.75 1.0\n Pb Pb4 1 0.5 0.0 0.5 1.0\n Pb Pb5 1 0.0 0.5 0.0 1.0\n Pb Pb6 1 0.0 0.5 0.5 1.0\n Pb Pb7 1 0.5 0.0 0.0 1.0\n Br Br8 1 0.55 0.99 0.75 1.0\n Br Br9 1 0.05 0.51 0.25 1.0\n Br Br10 1 0.79 0.21 0.03 1.0\n Br Br11 1 0.21 0.79 0.97 1.0\n Br Br12 1 0.29 0.29 0.97 1.0\n Br Br13 1 0.71 0.71 0.03 1.0\n Br Br14 1 0.29 0.29 0.53 1.0\n Br Br15 1 0.71 0.71 0.47 1.0\n Br Br16 1 0.21 0.79 0.53 1.0\n Br Br17 1 0.79 0.21 0.47 1.0\n Br Br18 1 0.95 0.49 0.75 1.0\n Br Br19 1 0.45 0.01 0.25 1.0\n", + "zmatrix": "Cs\nCs 1 8.2\nCs 1 5.8 2 133\nCs 2 5.8 1 47 3 0\nPb 1 5.0 2 36 4 95\nPb 1 5.2 5 112 3 -175\nPb 2 5.0 4 56 1 -47\nPb 1 5.0 6 71 5 64\nBr 4 3.9 7 99 3 59\nBr 7 3.0 6 8 1 11\nBr 8 3.0 1 58 5 -109\nBr 4 4.2 9 63 7 -82\nBr 4 3.7 2 46 12 55\nBr 1 3.7 3 46 11 -55\nBr 7 3.0 5 12 4 14\nBr 1 3.7 4 41 3 0\nBr 7 3.0 4 56 15 -129\nBr 5 3.0 1 58 16 -46\nBr 4 3.9 16 66 18 65\nBr 5 3.0 8 8 1 84", + "mbid": "mb-log-kvrh-02158", + "atom_sequences": "Cs Cs Cs Cs Pb Pb Pb Pb Br Br Br Br Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Cs Cs Cs Cs Pb Pb Pb Pb Br Br Br Br Br Br Br Br Br Br Br Br 8.37 8.43 12.01 90 90 90", + "crystal_text_llm": "8.4 8.4 12.0\n90 90 90\nCs\n0.51 0.47 0.25\nCs\n0.01 0.03 0.75\nCs\n0.99 0.97 0.25\nCs\n0.49 0.53 0.75\nPb\n0.50 0.00 0.50\nPb\n0.00 0.50 0.00\nPb\n0.00 0.50 0.50\nPb\n0.50 0.00 0.00\nBr\n0.55 0.99 0.75\nBr\n0.05 0.51 0.25\nBr\n0.79 0.21 0.03\nBr\n0.21 0.79 0.97\nBr\n0.29 0.29 0.97\nBr\n0.71 0.71 0.03\nBr\n0.29 0.29 0.53\nBr\n0.71 0.71 0.47\nBr\n0.21 0.79 0.53\nBr\n0.79 0.21 0.47\nBr\n0.95 0.49 0.75\nBr\n0.45 0.01 0.25", + "slices": "Cs Cs Cs Cs Pb Pb Pb Pb Br Br Br Br Br Br Br Br Br Br Br Br 0 12 o o - 0 19 o o o 0 19 o + o 0 14 o o o 0 9 o o o 0 9 + o o 0 10 o o o 0 17 o o o 0 13 o o o 0 15 o o o 1 18 - - o 1 18 - o o 1 8 - - o 1 8 o - o 1 17 - o o 1 10 - o + 1 16 o - o 1 11 o - o 1 14 o o o 1 12 o o o 2 13 o o o 2 15 o o o 2 10 o + o 2 19 o + o 2 19 + + o 2 17 o + o 2 11 + o - 2 16 + o o 2 9 + o o 2 9 + + o 3 14 o o o 3 12 o o o 3 18 - o o 3 18 o o o 3 16 o o o 3 11 o o o 3 8 o - o 3 8 o o o 3 15 o o o 3 13 o o + 4 16 o - o 4 19 o o o 4 14 o o o 4 15 o - o 4 8 o - o 4 17 o o o 5 18 - o - 5 10 - o o 5 13 - o o 5 12 o o - 5 11 o o - 5 9 o o o 6 17 - o o 6 18 - o o 6 15 - o o 6 14 o o o 6 9 o o o 6 16 o o o 7 11 o - - 7 12 o o - 7 19 o o o 7 8 o - - 7 13 o - o 7 10 o o o " + }, + { + "local_env": "I4/mmm\nSm (1a) P12[Ni@]34[Ni@]51[Ni@]16[Ni@]73[P@]34[Sm]489%10[P@]%112[Ni@]2%12[Ni@]%13%11[P@@]39[Ni@]3%13[Ni@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Sm]P56([Sm]2)[Ni]2784P41([Sm]P8([Ni]32)([Sm]4)[Ni]6)[Ni]57\nP (2e) [Sm]1P234[Ni@@]56[Ni@@]72[Ni]283[Ni]345[Sm]452[P@@]1([Sm@@]784)[Sm@]635", + "composition": "Ni2P2Sm", + "cif_symmetrized": "data_Sm(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm(NiP)2\n_chemical_formula_sum 'Sm2 Ni4 P4'\n_cell_volume 145.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Sm(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 5.49\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(NiP)2\n_chemical_formula_sum 'Sm1 Ni2 P2'\n_cell_volume 72.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n P P3 1 0.37 0.37 0.75 1.0\n P P4 1 0.63 0.63 0.25 1.0\n", + "zmatrix": "Sm\nNi 1 3.1\nNi 2 2.8 1 63\nP 3 2.3 2 53 1 100\nP 2 2.3 3 53 1 80", + "mbid": "mb-log-kvrh-02165", + "atom_sequences": "Sm Ni Ni P P", + "atom_sequences_plusplus": "Sm Ni Ni P P 3.92 3.92 5.49 110 110 90", + "crystal_text_llm": "3.9 3.9 5.5\n110 110 89\nSm\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.37 0.37 0.75\nP\n0.63 0.63 0.25", + "slices": "Sm Ni Ni P P 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P-3m1\nSe (1a) [N]1[Hf@]23[Se][Hf@]45[N][Hf@]67[Se][Hf@]81[N][Hf]([N]2)([Se]5)([Se]6)[Se][Hf]([Se]3)([Se]8)([N]4)[N]7\nN (2d) [Hf][N]([Hf])([Hf])[Hf]\nHf (2d) [N][Hf]([Se])([Se])([N])([N])[N].[Se]", + "composition": "Hf2N2Se", + "cif_symmetrized": "data_Hf2SeN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Hf2SeN2\n_chemical_formula_sum 'Hf2 Se1 N2'\n_cell_volume 75.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.33 0.67 0.31 1.0\n Se Se1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.63 1.0\n", + "cif_p1": "data_Hf2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SeN2\n_chemical_formula_sum 'Hf2 Se1 N2'\n_cell_volume 75.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.69 1.0\n Hf Hf1 1 0.33 0.67 0.31 1.0\n Se Se2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.37 1.0\n N N4 1 0.33 0.67 0.63 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nSe 2 2.9 1 108\nN 2 2.1 1 40 3 -41\nN 1 2.1 2 40 4 180", + "mbid": "mb-log-kvrh-02167", + "atom_sequences": "Hf Hf Se N N", + "atom_sequences_plusplus": "Hf Hf Se N N 3.62 3.62 6.66 90 90 120", + "crystal_text_llm": "3.6 3.6 6.7\n90 90 119\nHf\n0.67 0.33 0.69\nHf\n0.33 0.67 0.31\nSe\n0.00 0.00 0.00\nN\n0.67 0.33 0.37\nN\n0.33 0.67 0.63", + "slices": "Hf Hf Se N N 0 4 o - o 0 4 o o o 0 4 + o o 0 3 o o o 0 2 + + + 0 2 + o + 0 2 o o + 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 1 2 + + o 1 2 o + o 1 2 o o o 2 4 - - - 2 4 o - - 2 4 o o - 2 3 - - o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P4/mmm\nTm (1a) [O][Tm]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Br].[Br].[Br].[Br].[Br].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Tm]2O[Bi]3O[Tm]1O[Bi](O2)O3", + "composition": "Bi2BrO4Tm", + "cif_symmetrized": "data_TmBi2BrO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TmBi2BrO4\n_chemical_formula_sum 'Tm1 Bi2 Br1 O4'\n_cell_volume 140.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.27 1.0\n Br Br2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_TmBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmBi2BrO4\n_chemical_formula_sum 'Tm1 Bi2 Br1 O4'\n_cell_volume 140.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.27 1.0\n Bi Bi5 1 0.5 0.5 0.73 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.0 0.5 0.85 1.0\n O O2 1 0.5 0.0 0.15 1.0\n O O6 1 0.5 0.0 0.85 1.0\n", + "zmatrix": "Tm\nBi 1 3.7\nBi 2 4.3 1 132\nBr 3 3.5 2 52 1 0\nO 2 2.3 1 38 4 -87\nO 3 2.3 4 80 2 142\nO 2 2.3 1 38 5 173\nO 3 2.3 6 75 4 -82", + "mbid": "mb-log-kvrh-02168", + "atom_sequences": "Tm Bi Bi Br O O O O", + "atom_sequences_plusplus": "Tm Bi Bi Br O O O O 3.89 3.89 9.26 90 90 90", + "crystal_text_llm": "3.9 3.9 9.3\n90 90 90\nTm\n0.00 0.00 0.00\nBi\n0.50 0.50 0.27\nBi\n0.50 0.50 0.73\nBr\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.00 0.50 0.85\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85", + "slices": "Tm Bi Bi Br O O O O 0 7 - o - 0 7 o o - 0 6 - o o 0 6 o o o 0 5 o - - 0 5 o o - 0 4 o - o 0 4 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 6 - o o 3 6 o o o 3 7 - o o 3 7 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 5 o - o 3 5 o o o 4 6 - o o 4 6 - + o 4 6 o o o 4 6 o + o 4 5 o o - 5 7 - o o 5 7 - + o 5 7 o o o 5 7 o + o 6 7 o o - " + }, + { + "local_env": "P6_3/m\nGa (2c) [N][Ga]([N])[N]\nN (6h) [Ga][N][Sr]\nSr (6h) [N][Sr][N].[N].[N].[N]", + "composition": "Ga2N6Sr6", + "cif_symmetrized": "data_Sr3GaN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.63\n_cell_length_b 7.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Sr3GaN3\n_chemical_formula_sum 'Sr6 Ga2 N6'\n_cell_volume 274.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.07 0.36 0.75 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n N N2 6 0.1 0.4 0.25 1.0\n", + "cif_p1": "data_Sr3GaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.63\n_cell_length_b 7.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3GaN3\n_chemical_formula_sum 'Sr6 Ga2 N6'\n_cell_volume 274.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.64 0.71 0.75 1.0\n Sr Sr9 1 0.93 0.64 0.25 1.0\n Sr Sr10 1 0.71 0.07 0.25 1.0\n Sr Sr11 1 0.29 0.93 0.75 1.0\n Sr Sr12 1 0.07 0.36 0.75 1.0\n Sr Sr13 1 0.36 0.29 0.25 1.0\n Ga Ga6 1 0.33 0.67 0.25 1.0\n Ga Ga7 1 0.67 0.33 0.75 1.0\n N N0 1 0.9 0.6 0.75 1.0\n N N1 1 0.31 0.9 0.25 1.0\n N N2 1 0.6 0.69 0.25 1.0\n N N3 1 0.4 0.31 0.75 1.0\n N N4 1 0.69 0.1 0.75 1.0\n N N5 1 0.1 0.4 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nSr 2 3.8 1 103\nSr 1 3.8 2 132 3 -119\nSr 4 3.8 1 60 2 100\nSr 5 3.7 3 25 2 68\nGa 6 3.0 4 28 5 137\nGa 1 3.0 3 28 2 -137\nN 8 1.9 1 58 2 57\nN 7 1.9 4 51 1 -140\nN 7 1.9 6 62 2 0\nN 8 1.9 1 62 5 0\nN 8 1.9 3 51 12 113\nN 7 1.9 6 58 5 -57", + "mbid": "mb-log-kvrh-02172", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Ga Ga N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Ga Ga N N N N N N 7.63 7.63 5.45 90 90 120", + "crystal_text_llm": "7.6 7.6 5.4\n90 90 119\nSr\n0.64 0.71 0.75\nSr\n0.93 0.64 0.25\nSr\n0.71 0.07 0.25\nSr\n0.29 0.93 0.75\nSr\n0.07 0.36 0.75\nSr\n0.36 0.29 0.25\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nN\n0.90 0.60 0.75\nN\n0.31 0.90 0.25\nN\n0.60 0.69 0.25\nN\n0.40 0.31 0.75\nN\n0.69 0.10 0.75\nN\n0.10 0.40 0.25", + "slices": "Sr Sr Sr Sr Sr Sr Ga Ga N N N N N N 0 10 o o o 0 10 o o + 0 11 o o o 0 12 o + o 0 8 o o o 0 7 o o o 1 8 o o - 1 8 o o o 1 10 o o o 1 13 + o o 1 9 + o o 1 6 + o o 2 9 o - o 2 6 o - o 2 12 o o - 2 12 o o o 2 10 o - o 2 13 + o o 3 8 - o o 3 11 o + o 3 9 o o o 3 9 o o + 3 12 o + o 3 7 o + o 4 12 - o o 4 7 - o o 4 8 - o o 4 11 o o o 4 13 o o o 4 13 o o + 5 13 o o o 5 6 o o o 5 9 o - o 5 11 o o - 5 11 o o o 5 10 o o o 6 13 o o o 6 9 o o o 6 10 o o o 7 11 o o o 7 12 o o o 7 8 o o o " + }, + { + "local_env": "Pnma\nBr (4c) Br[Sr]Br.Br[Sr]Br.Br[Sr].[Br]\nBr (4c) Br[Sr]Br.Br[Sr]Br.Br[Sr].[Br].[Br].[Sr]\nSr (4c) Br[Sr]Br.[Br].[Br].[Br].[Br].[Br]", + "composition": "Br8Sr4", + "cif_symmetrized": "data_SrBr2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.53\n_cell_length_b 4.8\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrBr2\n_chemical_formula_sum 'Sr4 Br8'\n_cell_volume 437.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.17 0.75 0.87 1.0\n Br Br1 4 0.11 0.25 0.12 1.0\n Br Br2 4 0.13 0.25 0.63 1.0\n", + "cif_p1": "data_SrBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 7.91\n_cell_length_c 11.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBr2\n_chemical_formula_sum 'Sr4 Br8'\n_cell_volume 437.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.13 0.83 1.0\n Sr Sr1 1 0.75 0.87 0.17 1.0\n Sr Sr2 1 0.25 0.37 0.33 1.0\n Sr Sr3 1 0.75 0.63 0.67 1.0\n Br Br4 1 0.75 0.62 0.39 1.0\n Br Br5 1 0.25 0.38 0.61 1.0\n Br Br6 1 0.25 0.63 0.13 1.0\n Br Br7 1 0.25 0.12 0.11 1.0\n Br Br8 1 0.25 0.87 0.63 1.0\n Br Br9 1 0.75 0.37 0.87 1.0\n Br Br10 1 0.75 0.88 0.89 1.0\n Br Br11 1 0.75 0.13 0.37 1.0\n", + "zmatrix": "Sr\nSr 1 9.9\nSr 2 5.0 1 29\nSr 3 5.0 1 53 2 0\nBr 3 3.2 4 39 2 18\nBr 4 3.2 3 39 1 -18\nBr 2 3.1 3 36 5 -175\nBr 3 3.2 7 79 5 -129\nBr 4 3.1 6 77 5 85\nBr 1 3.1 4 36 6 175\nBr 4 3.2 9 75 10 -67\nBr 3 3.1 8 75 5 -62", + "mbid": "mb-log-kvrh-02176", + "atom_sequences": "Sr Sr Sr Sr Br Br Br Br Br Br Br Br", + "atom_sequences_plusplus": "Sr Sr Sr Sr Br Br Br Br Br Br Br Br 4.8 7.91 11.53 90 90 90", + "crystal_text_llm": "4.8 7.9 11.5\n90 90 90\nSr\n0.25 0.13 0.83\nSr\n0.75 0.87 0.17\nSr\n0.25 0.37 0.33\nSr\n0.75 0.63 0.67\nBr\n0.75 0.62 0.39\nBr\n0.25 0.38 0.61\nBr\n0.25 0.63 0.13\nBr\n0.25 0.12 0.11\nBr\n0.25 0.87 0.63\nBr\n0.75 0.37 0.87\nBr\n0.75 0.88 0.89\nBr\n0.75 0.13 0.37", + "slices": "Sr Sr Sr Sr Br Br Br Br Br Br Br Br 0 10 - - o 0 10 o - o 0 9 - o o 0 9 o o o 0 8 o - o 0 7 o o + 0 5 o o o 1 6 o o o 1 6 + o o 1 7 o + o 1 7 + + o 1 4 o o o 1 10 o o - 1 11 o + o 2 11 - o o 2 11 o o o 2 4 - o o 2 4 o o o 2 7 o o o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 3 4 o o o 3 9 o o o 3 10 o o o 4 6 o o o 4 6 + o o 4 11 o o o 5 9 - o o 5 9 o o o 5 8 o o o 6 7 o + o 7 11 - o o 7 11 o o o 8 10 o o o 8 10 - o o 9 10 o - o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Si]3[Os]456[Os]783[Y]39%104[Os]4%111[Os@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Y][Os]12([Y])([Si][Y][Si]1)[Si][Y][Si]2\nSi (2e) [Y]1[Os]234[Os]561[Si]172[Os]284[Y@@]43[Si@@]37[Y@@]75[Os]612[Y]8437", + "composition": "Os2Si2Y", + "cif_symmetrized": "data_Y(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiOs)2\n_chemical_formula_sum 'Y2 Si4 Os4'\n_cell_volume 169.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.66\n_cell_angle_alpha 111.73\n_cell_angle_beta 111.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiOs)2\n_chemical_formula_sum 'Y1 Si2 Os2'\n_cell_volume 84.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Si Si2 1 0.63 0.63 0.26 1.0\n Os Os3 1 0.75 0.25 0.5 1.0\n Os Os4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.6\nSi 1 3.2 2 67\nOs 2 2.4 3 38 1 90\nOs 3 2.4 2 38 4 180", + "mbid": "mb-log-kvrh-02179", + "atom_sequences": "Y Si Si Os Os", + "atom_sequences_plusplus": "Y Si Si Os Os 4.19 4.19 5.66 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 89\nY\n0.00 0.00 0.00\nSi\n0.37 0.37 0.74\nSi\n0.63 0.63 0.26\nOs\n0.75 0.25 0.50\nOs\n0.25 0.75 0.50", + "slices": "Y Si Si Os Os 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P4/mbm\nO (2a) [Re]O[Re]\nRe (2b) [O][Re]([O])([O])([O])([O])[O]\nO (4h) [Re]O[Re]", + "composition": "O6Re2", + "cif_symmetrized": "data_ReO3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.36\n_cell_length_b 5.36\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re2 O6'\n_cell_volume 109.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.0 0.0 0.5 1.0\n O O1 4 0.24 0.74 0.5 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.36\n_cell_length_c 5.36\n_cell_angle_alpha 90.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re2 O6'\n_cell_volume 109.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re3 1 0.5 0.5 0.5 1.0\n Re Re4 1 0.5 1.0 0.0 1.0\n O O0 1 0.5 0.24 0.74 1.0\n O O1 1 0.5 0.74 0.76 1.0\n O O2 1 0.5 0.26 0.24 1.0\n O O5 1 0.5 0.76 0.26 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.0 0.0 1.0 1.0\n", + "zmatrix": "Re\nRe 1 3.8\nO 1 1.9 2 177\nO 1 1.9 3 90 2 -180\nO 1 1.9 3 90 4 180\nO 1 1.9 2 3 5 180\nO 1 1.9 4 90 3 90\nO 3 2.7 7 90 1 176", + "mbid": "mb-log-kvrh-02180", + "atom_sequences": "Re Re O O O O O O", + "atom_sequences_plusplus": "Re Re O O O O O O 3.79 5.36 5.36 90 90 90", + "crystal_text_llm": "3.8 5.4 5.4\n90 90 90\nRe\n0.50 0.50 0.50\nRe\n0.50 1.00 0.00\nO\n0.50 0.24 0.74\nO\n0.50 0.74 0.76\nO\n0.50 0.26 0.24\nO\n0.50 0.76 0.26\nO\n0.00 0.50 0.50\nO\n0.00 0.00 1.00", + "slices": "Re Re O O O O O O 0 6 o o o 0 6 + o o 0 4 o o o 0 2 o o o 0 5 o o o 0 3 o o o 1 7 o + - 1 7 + + - 1 3 o o - 1 5 o o o 1 2 o + - 1 4 o + o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Tb@@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@]3%19%20)[Ni@@]9%11[Ni@@]%182[Ni@@]7%17[Ni@]%13%15[Ni@]685)[Ni@@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Tb]89%102[Ni]2%11%121[Tb]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Tb]%14%1531[Ni]%1342\nNi (3g) [Tb]1234[Tb]567[Ni]891[Ni]1%10%114[Ni]4%12%133[Ni]325[Ni]25%146[Ni]6%1578[Ni]7891[Tb]1%10%12[Ni]432([Ni]%11%13567)[Tb]%14%1581", + "composition": "Ni5Tb", + "cif_symmetrized": "data_TbNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbNi5\n_chemical_formula_sum 'Tb1 Ni5'\n_cell_volume 81.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TbNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 119.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNi5\n_chemical_formula_sum 'Tb1 Ni5'\n_cell_volume 81.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 0.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", + "zmatrix": "Tb\nNi 1 5.6\nNi 1 2.8 2 0\nNi 3 2.4 1 73 2 -122\nNi 2 2.4 3 54 4 32\nNi 3 2.4 5 60 4 -71", + "mbid": "mb-log-kvrh-02188", + "atom_sequences": "Tb Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Tb Ni Ni Ni Ni Ni 3.94 4.87 4.87 119 90 90", + "crystal_text_llm": "3.9 4.9 4.9\n119 90 90\nTb\n0.00 1.00 0.00\nNi\n0.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", + "slices": "Tb Ni Ni Ni Ni Ni 0 4 - o - 0 4 - + o 0 4 o o - 0 4 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o o - 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o + - 0 1 o + o 1 5 - - o 1 5 o - o 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 3 4 o o - 3 4 o o o 3 5 o - - 3 5 o o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nZr (2c) [Tm]1[Zr]234[Sb]5[Tm]2[Zr]261[Zr]1784[Sb]3[Zr]357[Tm]4[Sb]2[Zr]84([Sb]61)[Tm]3\nTm (2e) [Sb]12[Tm]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@@]672.[Tm][Sb]([Tm])[Tm].[Tm]\nSb (2e) [Tm]12[Tm]34[Tm]5[Zr]61[Zr]172[Tm]4[Zr]247[Tm]3[Zr]562[Sb]14", + "composition": "Sb2Tm2Zr2", + "cif_symmetrized": "data_TmZrSb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 16.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TmZrSb\n_chemical_formula_sum 'Tm4 Zr4 Sb4'\n_cell_volume 298.09\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.0 0.32 1.0\n Zr Zr1 4 0.0 0.5 0.0 1.0\n Sb Sb2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_TmZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.75\n_cell_angle_alpha 104.08\n_cell_angle_beta 104.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZrSb\n_chemical_formula_sum 'Tm2 Zr2 Sb2'\n_cell_volume 149.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.32 0.32 0.65 1.0\n Tm Tm1 1 0.68 0.68 0.35 1.0\n Zr Zr2 1 0.5 0.0 0.0 1.0\n Zr Zr3 1 0.0 0.5 0.0 1.0\n Sb Sb4 1 0.14 0.14 0.27 1.0\n Sb Sb5 1 0.86 0.86 0.73 1.0\n", + "zmatrix": "Tm\nTm 1 3.9\nZr 2 3.6 1 100\nZr 3 3.0 2 65 1 95\nSb 4 3.1 3 61 2 -62\nSb 1 3.1 2 51 5 180", + "mbid": "mb-log-kvrh-02190", + "atom_sequences": "Tm Tm Zr Zr Sb Sb", + "atom_sequences_plusplus": "Tm Tm Zr Zr Sb Sb 4.26 4.26 8.75 104 104 90", + "crystal_text_llm": "4.3 4.3 8.8\n104 104 89\nTm\n0.32 0.32 0.65\nTm\n0.68 0.68 0.35\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nSb\n0.14 0.14 0.27\nSb\n0.86 0.86 0.73", + "slices": "Tm Tm Zr Zr Sb Sb 0 4 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 5 o o o 2 5 - - - 2 5 o - - 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 3 5 - - - 3 5 - o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P4/mmm\nO (1a) O1[Nb]2[Nb][Nb]1[Nb]2\nK (1b) F[K].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1d) [O][Nb]([O])([O])[O].[K]O[Nb](O[K])(F)([O])[O].[K].[K]\nNb (2f) [O][Nb]([O])([O])[O]\nNb (2h) [O][Nb](F)([O])([O])[O]\nO (4i) O1[Nb][Nb][Nb]1", + "composition": "FKNb4O5", + "cif_symmetrized": "data_KNb4O5F\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural KNb4O5F\n_chemical_formula_sum 'K1 Nb4 O5 F1'\n_cell_volume 151.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.5 1.0\n Nb Nb1 2 0.0 0.5 0.0 1.0\n Nb Nb2 2 0.5 0.5 0.24 1.0\n O O3 4 0.0 0.5 0.25 1.0\n O O4 1 0.0 0.0 0.0 1.0\n F F5 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KNb4O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNb4O5F\n_chemical_formula_sum 'K1 Nb4 O5 F1'\n_cell_volume 151.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K9 1 0.0 0.0 0.5 1.0\n Nb Nb3 1 0.5 0.5 0.24 1.0\n Nb Nb6 1 0.5 0.5 0.76 1.0\n Nb Nb7 1 0.5 0.0 0.0 1.0\n Nb Nb8 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.5 0.25 1.0\n O O1 1 0.0 0.5 0.75 1.0\n O O2 1 0.5 0.0 0.25 1.0\n O O4 1 0.0 0.0 1.0 1.0\n O O5 1 0.5 0.0 0.75 1.0\n F F10 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nNb 1 3.7\nNb 1 3.7 2 74\nNb 2 2.9 1 91 3 149\nNb 2 2.9 4 61 1 -90\nO 2 2.1 5 47 1 -34\nO 3 2.1 1 54 6 89\nO 2 2.1 4 47 6 88\nO 7 3.0 3 88 1 91\nO 3 2.1 7 90 9 48\nF 3 2.3 2 0 1 0", + "mbid": "mb-log-kvrh-02197", + "atom_sequences": "K Nb Nb Nb Nb O O O O O F", + "atom_sequences_plusplus": "K Nb Nb Nb Nb O O O O O F 4.21 4.21 8.54 90 90 90", + "crystal_text_llm": "4.2 4.2 8.5\n90 90 90\nK\n0.00 0.00 0.50\nNb\n0.50 0.50 0.24\nNb\n0.50 0.50 0.76\nNb\n0.50 0.00 0.00\nNb\n0.00 0.50 0.00\nO\n0.00 0.50 0.25\nO\n0.00 0.50 0.75\nO\n0.50 0.00 0.25\nO\n0.00 0.00 1.00\nO\n0.50 0.00 0.75\nF\n0.50 0.50 0.50", + "slices": "K Nb Nb Nb Nb O O O O O F 0 10 - - o 0 10 - o o 0 10 o - o 0 10 o o o 0 7 - o o 0 7 o o o 0 9 - o o 0 9 o o o 0 5 o - o 0 5 o o o 0 6 o - o 0 6 o o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 o + o 1 10 o o o 2 6 o o o 2 6 + o o 2 9 o o o 2 9 o + o 2 10 o o o 3 8 o o - 3 8 + o - 3 9 o o - 3 7 o o o 4 8 o o - 4 8 o + - 4 6 o o - 4 5 o o o 5 10 o o o 5 10 - o o 6 10 o o o 6 10 - o o 7 10 o o o 7 10 o - o 9 10 o o o 9 10 o - o " + }, + { + "local_env": "Amm2\nC (2c) [B][C]([C])[B]\nB (2c) [C][B]12B3[B]B2B1[B]3\nB (2c) [C][B]12B3[B]B2B1[B]3\nB (2d) [B][B]12B3[B]B2B1[B]3\nB (2d) [B][B]12B3[B]B2B1[B]3\nLi (2e) [Li][B]1([Li])[B][B]B2B3B2[B@]2(B([B]1)B2[C]=[C]3)[Li]\nB (4f) [B]1B2B3[B]42B1B34.[Li][B][Li]", + "composition": "C2B12Li2", + "cif_symmetrized": "data_LiB6C\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.7\n_cell_length_b 9.01\n_cell_length_c 5.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiB6C\n_chemical_formula_sum 'Li4 B24 C4'\n_cell_volume 239.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.5 0.21 0.68 1.0\n B B1 8 0.31 0.1 1.0 1.0\n B B2 4 0.0 0.17 0.16 1.0\n B B3 4 0.0 0.17 0.84 1.0\n B B4 4 0.18 0.0 0.74 1.0\n B B5 4 0.18 0.0 0.26 1.0\n C C6 4 0.35 0.0 0.5 1.0\n", + "cif_p1": "data_LiB6C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 115.83\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiB6C\n_chemical_formula_sum 'Li2 B12 C2'\n_cell_volume 119.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.53 0.11 1.0\n Li Li1 1 0.5 0.11 0.53 1.0\n B B2 1 0.82 0.26 0.26 1.0\n B B3 1 0.69 0.9 0.1 1.0\n B B4 1 0.69 0.1 0.9 1.0\n B B5 1 0.18 0.74 0.74 1.0\n B B6 1 0.0 0.33 0.99 1.0\n B B7 1 0.31 0.1 0.9 1.0\n B B8 1 0.0 0.01 0.67 1.0\n B B9 1 0.0 0.99 0.33 1.0\n B B10 1 0.31 0.9 0.1 1.0\n B B11 1 0.18 0.26 0.26 1.0\n B B12 1 0.0 0.67 0.01 1.0\n B B13 1 0.82 0.74 0.74 1.0\n C C14 1 0.65 0.5 0.5 1.0\n C C15 1 0.35 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.7\nB 2 2.4 1 39\nB 1 2.2 3 115 2 143\nB 2 2.2 3 115 1 -143\nB 1 3.4 2 56 3 -135\nB 6 3.1 2 60 5 -59\nB 5 1.8 7 19 2 -86\nB 8 1.8 7 60 2 -68\nB 6 3.1 1 60 4 59\nB 4 1.8 10 19 1 86\nB 2 2.4 1 39 6 71\nB 11 1.8 10 60 1 68\nB 3 2.7 6 47 1 112\nC 14 1.6 3 30 1 51\nC 15 1.4 6 32 12 0", + "mbid": "mb-log-kvrh-02205", + "atom_sequences": "Li Li B B B B B B B B B B B B C C", + "atom_sequences_plusplus": "Li Li B B B B B B B B B B B B C C 4.7 5.32 5.32 115 90 90", + "crystal_text_llm": "4.7 5.3 5.3\n115 90 90\nLi\n0.50 0.53 0.11\nLi\n0.50 0.11 0.53\nB\n0.82 0.26 0.26\nB\n0.69 0.90 0.10\nB\n0.69 0.10 0.90\nB\n0.18 0.74 0.74\nB\n0.00 0.33 0.99\nB\n0.31 0.10 0.90\nB\n0.00 0.01 0.67\nB\n0.00 0.99 0.33\nB\n0.31 0.90 0.10\nB\n0.18 0.26 0.26\nB\n0.00 0.67 0.01\nB\n0.82 0.74 0.74\nC\n0.65 0.50 0.50\nC\n0.35 0.50 0.50", + "slices": "Li Li B B B B B B B B B B B B C C 0 7 o o - 0 6 o o - 0 6 + o - 0 15 o o o 0 11 o o o 0 12 o o o 0 12 + o o 0 10 o o o 0 4 o o - 0 14 o o o 0 2 o o o 0 3 o o o 1 10 o - o 1 9 o - o 1 9 + - o 1 8 o o o 1 8 + o o 1 7 o o o 1 15 o o o 1 11 o o o 1 3 o - o 1 4 o o o 1 14 o o o 1 2 o o o 2 4 o o - 2 3 o - o 2 14 o o o 2 9 + - o 2 6 + o - 2 11 + o o 3 10 o o o 3 13 o o - 3 12 + o o 3 4 o + - 3 9 + o o 4 7 o o o 4 8 + o o 4 13 o - o 4 6 + o o 5 12 o o + 5 8 o + o 5 13 - o o 5 15 o o o 5 7 o + o 5 10 o o + 6 8 o o o 6 11 o o + 6 7 o o o 6 12 o o + 7 8 o o o 7 11 o o + 7 10 o - + 8 13 - - o 8 9 o - o 9 12 o o o 9 10 o o o 9 11 o + o 10 12 o o o 10 11 o + o 11 15 o o o 12 13 - o - 13 14 o o o 14 15 o o o " + }, + { + "local_env": "C2/c\nN (2a) [P][N][P]\nP (2e) [N][P]([N])([N])[N]\nP (4f) [N][P]([N])([N])[N]\nN (4f) [P]N([P])[P]\nN (4f) [P]N=[P]", + "composition": "N10P6", + "cif_symmetrized": "data_P3N5\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 8.19\n_cell_length_b 5.9\n_cell_length_c 9.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.7\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural P3N5\n_chemical_formula_sum 'P12 N20'\n_cell_volume 401.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 8 0.13 0.2 0.06 1.0\n P P1 4 0.0 0.48 0.25 1.0\n N N2 8 0.13 0.36 0.19 1.0\n N N3 8 0.14 0.36 0.9 1.0\n N N4 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_P3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.83\n_cell_angle_alpha 100.78\n_cell_angle_beta 101.71\n_cell_angle_gamma 108.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3N5\n_chemical_formula_sum 'P6 N10'\n_cell_volume 200.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.23 0.48 0.75 1.0\n P P1 1 0.37 0.66 0.44 1.0\n P P2 1 0.28 0.07 0.94 1.0\n P P3 1 0.63 0.34 0.56 1.0\n P P4 1 0.72 0.93 0.06 1.0\n P P5 1 0.77 0.52 0.25 1.0\n N N6 1 0.61 0.5 0.4 1.0\n N N7 1 0.3 0.23 0.81 1.0\n N N8 1 0.39 0.5 0.6 1.0\n N N9 1 0.6 0.21 0.1 1.0\n N N10 1 0.92 0.49 0.69 1.0\n N N11 1 0.7 0.77 0.19 1.0\n N N12 1 0.5 0.0 0.5 1.0\n N N13 1 0.4 0.79 0.9 1.0\n N N14 1 0.08 0.51 0.31 1.0\n N N15 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "P\nP 1 3.1\nP 1 3.0 2 142\nP 2 2.6 1 63 3 -14\nP 2 4.4 4 110 1 174\nP 5 3.0 2 44 4 9\nN 6 1.7 2 26 4 1\nN 3 1.6 1 19 4 -14\nN 1 1.7 4 26 2 -1\nN 6 1.7 7 111 5 -112\nN 4 1.6 9 108 7 111\nN 5 1.6 6 19 7 10\nN 4 1.6 11 118 7 136\nN 1 1.7 8 109 9 -117\nN 2 1.6 7 108 9 -111\nN 10 2.8 15 53 6 -172", + "mbid": "mb-log-kvrh-02206", + "atom_sequences": "P P P P P P N N N N N N N N N N", + "atom_sequences_plusplus": "P P P P P P N N N N N N N N N N 5.04 5.04 8.83 100 101 108", + "crystal_text_llm": "5.0 5.0 8.8\n100 101 108\nP\n0.23 0.48 0.75\nP\n0.37 0.66 0.44\nP\n0.28 0.07 0.94\nP\n0.63 0.34 0.56\nP\n0.72 0.93 0.06\nP\n0.77 0.52 0.25\nN\n0.61 0.50 0.40\nN\n0.30 0.23 0.81\nN\n0.39 0.50 0.60\nN\n0.60 0.21 0.10\nN\n0.92 0.49 0.69\nN\n0.70 0.77 0.19\nN\n0.50 0.00 0.50\nN\n0.40 0.79 0.90\nN\n0.08 0.51 0.31\nN\n0.00 0.00 0.00", + "slices": "P P P P P P N N N N N N N N N N 0 10 - o o 0 7 o o o 0 8 o o o 0 13 o o o 1 14 o o o 1 12 o + o 1 6 o o o 1 8 o o o 2 15 o o + 2 7 o o o 2 13 o - o 2 9 o o + 3 6 o o o 3 8 o o o 3 12 o o o 3 10 o o o 4 13 o o - 4 9 o + o 4 11 o o o 4 15 + + o 5 9 o o o 5 6 o o o 5 11 o o o 5 14 + o o " + }, + { + "local_env": "I4/mmm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nCu (2d) [Cu][Se][Cu][Cu@@]12[Se][Cu][Se][Cu]2[Se]1\nSe (2e) [Cu]1[Cu]2[Cu][Cu]1[Se]2\nBi (2e) [O][Bi]([O])[O].[O]\nO (4g) O1[Y]2O[Bi]3O[Y]1O[Bi](O2)O3", + "composition": "Bi2Cu2O4Se2Y", + "cif_symmetrized": "data_YCu2Bi2(SeO2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 24.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural YCu2Bi2(SeO2)2\n_chemical_formula_sum 'Y2 Cu4 Bi4 Se4 O8'\n_cell_volume 380.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Bi Bi2 4 0.0 0.0 0.4 1.0\n Se Se3 4 0.0 0.0 0.19 1.0\n O O4 8 0.0 0.5 0.06 1.0\n", + "cif_p1": "data_YCu2Bi2(SeO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 12.79\n_cell_angle_alpha 98.78\n_cell_angle_beta 98.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu2Bi2(SeO2)2\n_chemical_formula_sum 'Y1 Cu2 Bi2 Se2 O4'\n_cell_volume 190.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y7 1 0.0 0.0 0.0 1.0\n Cu Cu8 1 0.25 0.75 0.5 1.0\n Cu Cu9 1 0.75 0.25 0.5 1.0\n Bi Bi2 1 0.4 0.4 0.8 1.0\n Bi Bi3 1 0.6 0.6 0.2 1.0\n Se Se4 1 0.81 0.81 0.62 1.0\n Se Se5 1 0.19 0.19 0.38 1.0\n O O0 1 0.56 0.06 0.11 1.0\n O O1 1 0.94 0.44 0.89 1.0\n O O6 1 0.06 0.56 0.11 1.0\n O O10 1 0.44 0.94 0.89 1.0\n", + "zmatrix": "Y\nCu 1 6.5\nCu 2 2.8 1 78\nBi 2 4.2 3 71 1 147\nBi 1 3.7 3 37 2 73\nSe 2 2.5 3 56 4 63\nSe 3 2.5 2 56 5 -63\nO 5 2.3 1 38 7 86\nO 4 2.3 6 81 3 108\nO 5 2.3 1 38 8 -172\nO 4 2.3 9 75 6 -83", + "mbid": "mb-log-kvrh-02209", + "atom_sequences": "Y Cu Cu Bi Bi Se Se O O O O", + "atom_sequences_plusplus": "Y Cu Cu Bi Bi Se Se O O O O 3.9 3.9 12.79 98 98 90", + "crystal_text_llm": "3.9 3.9 12.8\n98 98 90\nY\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nBi\n0.40 0.40 0.80\nBi\n0.60 0.60 0.20\nSe\n0.81 0.81 0.62\nSe\n0.19 0.19 0.38\nO\n0.56 0.06 0.11\nO\n0.94 0.44 0.89\nO\n0.06 0.56 0.11\nO\n0.44 0.94 0.89", + "slices": "Y Cu Cu Bi Bi Se Se O O O O 0 10 - - - 0 10 o - - 0 8 - - - 0 8 - o - 0 7 - o o 0 7 o o o 0 9 o - o 0 9 o o o 1 6 o o o 1 6 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 - o o 1 5 o o o 2 6 o o o 2 6 + o o 2 5 o - o 2 5 o o o 3 8 - o o 3 8 o o o 3 10 o - o 3 10 o o o 4 9 o o o 4 9 + o o 4 7 o o o 4 7 o + o 7 10 o - - 7 9 o - o 7 9 o o o 7 9 + - o 7 9 + o o 8 10 o - o 8 10 o o o 8 10 + - o 8 10 + o o 8 9 + o + " + }, + { + "local_env": "C2/m\nAl (1b) [Al]1[Os]2345[Os]61([Al]2)[Al@]12[Al]7895[Al@]53[Al@]47[Os]345[Os]29([Al@@]618)([Al]3)[Al]4\nAl (2i) [Al]12[Al]3[Al]4[Os]563[Al@]37[Os]89%102[Al@@]21[Al]1[Os]%11382[Al@@]%10([Al]9[Al]45)[Al]%11[Al@@]671\nAl (2i) [Al]12[Os]34[Al]5672[Os]21[Al]5[Os]15[Al]4[Al]4871[Al]3[Os]4([Al]62)[Al]58\nAl (2i) [Al]1[Al@]23[Al]4[Os]5673[Al@@]32[Os]281[Al]1[Al@]92[Al]2538[Al@@]37[Al@@]46[Al][Os]1923\nOs (2i) [Al]1[Al]2[Al]345[Os]6781[Al]3[Al]1[Al]6[Al@]32[Al]247[Al]5[Al@@]81[Al]32\nAl (2i) [Al][Os@@]12[Al]3[Al@@]42[Os]23([Al]3564[Al]1[Os@@]3([Al]25)[Al]6)[Al]\nOs (2i) [Al][Os]123([Al])[Al]4[Al@@]53[Al]4[Al@@]32[Al]2[Al@@]1([Al]2)[Al]53\nAl (2i) [Al][Os]123[Al]4[Al@@]51[Al]1673[Al@@]24[Os]236[Al]47([Os]51([Al]2)[Al]4)[Al]3\nAl (2i) [Al][Os]12[Al][Al]3456[Al]1[Os]14([Al]46[Os]5([Al]23)([Al]14)[Al])[Al]", + "composition": "Al13Os4", + "cif_symmetrized": "data_Al13Os4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 17.71\n_cell_length_b 4.24\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Al13Os4\n_chemical_formula_sum 'Al26 Os8'\n_cell_volume 528.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.09 0.0 0.57 1.0\n Al Al1 4 0.09 0.5 0.37 1.0\n Al Al2 4 0.09 0.5 0.8 1.0\n Al Al3 4 0.13 0.0 0.16 1.0\n Al Al4 4 0.21 0.0 0.92 1.0\n Al Al5 4 0.24 0.5 0.38 1.0\n Al Al6 2 0.0 0.5 0.0 1.0\n Os Os7 4 0.01 0.0 0.8 1.0\n Os Os8 4 0.21 0.5 0.71 1.0\n", + "cif_p1": "data_Al13Os4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 7.82\n_cell_length_c 9.11\n_cell_angle_alpha 115.06\n_cell_angle_beta 103.45\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al13Os4\n_chemical_formula_sum 'Al13 Os4'\n_cell_volume 264.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.87 0.84 0.74 1.0\n Al Al1 1 0.79 0.08 0.58 1.0\n Al Al2 1 0.59 0.8 0.18 1.0\n Al Al3 1 0.59 0.37 0.17 1.0\n Al Al4 1 0.13 0.16 0.26 1.0\n Al Al5 1 0.74 0.38 0.48 1.0\n Al Al6 1 0.09 0.57 0.17 1.0\n Al Al7 1 0.41 0.63 0.83 1.0\n Al Al8 1 0.5 0.0 0.0 1.0\n Al Al9 1 0.41 0.2 0.82 1.0\n Al Al10 1 0.26 0.62 0.52 1.0\n Al Al11 1 0.21 0.92 0.42 1.0\n Al Al12 1 0.91 0.43 0.83 1.0\n Os Os13 1 0.01 0.8 0.02 1.0\n Os Os14 1 0.29 0.29 0.59 1.0\n Os Os15 1 0.99 0.2 0.98 1.0\n Os Os16 1 0.71 0.71 0.41 1.0\n", + "zmatrix": "Al\nAl 1 5.5\nAl 1 4.8 2 99\nAl 3 3.4 1 68 2 0\nAl 4 3.0 2 49 1 -110\nAl 4 2.7 2 26 5 110\nAl 4 2.7 3 53 5 19\nAl 1 3.0 6 68 2 -50\nAl 4 2.6 5 64 6 118\nAl 2 2.9 8 50 6 -164\nAl 8 2.7 6 50 1 77\nAl 7 2.6 11 61 3 -51\nAl 2 2.6 8 34 10 -95\nOs 3 2.6 7 61 12 -89\nOs 10 2.5 6 29 8 73\nOs 10 2.6 13 61 2 89\nOs 3 2.5 11 29 4 -73", + "mbid": "mb-log-kvrh-02215", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Al Os Os Os Os", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Al Os Os Os Os 4.24 7.82 9.11 115 103 90", + "crystal_text_llm": "4.2 7.8 9.1\n115 103 90\nAl\n0.87 0.84 0.74\nAl\n0.79 0.08 0.58\nAl\n0.59 0.80 0.18\nAl\n0.59 0.37 0.17\nAl\n0.13 0.16 0.26\nAl\n0.74 0.38 0.48\nAl\n0.09 0.57 0.17\nAl\n0.41 0.63 0.83\nAl\n0.50 0.00 0.00\nAl\n0.41 0.20 0.82\nAl\n0.26 0.62 0.52\nAl\n0.21 0.92 0.42\nAl\n0.91 0.43 0.83\nOs\n0.01 0.80 0.02\nOs\n0.29 0.29 0.59\nOs\n0.99 0.20 0.98\nOs\n0.71 0.71 0.41", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Al Os Os Os Os 0 16 o o o 0 10 o o o 0 10 + o o 0 5 o o o 0 7 o o o 0 7 + o o 0 1 o + o 0 8 o + + 0 8 + + + 0 9 o + o 0 9 + + o 0 13 + o + 0 15 o + o 1 16 o - o 1 11 o - o 1 11 + - o 1 14 o o o 1 14 + o o 1 5 o o o 1 9 o o o 1 9 + o o 1 12 o o o 2 7 o o - 2 6 o o o 2 6 + o o 2 8 o + o 2 13 o o o 2 13 + o o 2 11 o o o 2 11 + o o 2 16 o o o 2 4 + + o 2 4 o + o 3 8 o o o 3 9 o o - 3 15 - o - 3 15 o o - 3 4 o o o 3 4 + o o 3 6 o o o 3 6 + o o 3 16 o o o 3 5 o o o 4 13 o - o 4 8 - o o 4 8 o o o 4 15 - o - 4 5 - o o 4 5 o o o 4 11 o - o 4 14 o o o 4 10 o o o 5 14 o o o 5 14 + o o 5 16 o o o 5 10 o o o 5 10 + o o 5 12 o o o 6 15 - o - 6 12 - o - 6 13 o o o 6 16 - o o 6 16 o o o 6 11 o o o 6 10 o o o 7 14 o o o 7 10 o o o 7 12 - o o 7 12 o o o 7 13 o o + 7 13 + o + 7 8 o + + 8 13 o - o 8 13 + - o 8 9 o o - 8 15 - o - 8 15 o o - 9 15 - o o 9 15 o o o 9 14 o o o 9 12 - o o 9 12 o o o 10 11 o o o 10 16 - o o 10 16 o o o 10 14 o o o 11 16 - o o 11 16 o o o 11 14 o + o 12 14 o o o 12 14 + o o 12 15 o o o 12 13 + o + " + }, + { + "local_env": "R-3m\nCa (3a) [N][Ca][N].[N].[N].[N].[N]\nC (3b) [N]C#N\nN (6c) [C]#N", + "composition": "C3Ca3N6", + "cif_symmetrized": "data_CaCN2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 14.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CaCN2\n_chemical_formula_sum 'Ca3 C3 N6'\n_cell_volume 178.38\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n C C1 3 -0.0 -0.0 0.5 1.0\n N N2 6 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_CaCN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 14.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCN2\n_chemical_formula_sum 'Ca3 C3 N6'\n_cell_volume 178.38\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.67 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Ca Ca2 1 0.67 0.33 0.33 1.0\n C C3 1 0.67 0.33 0.83 1.0\n C C4 1 0.33 0.67 0.17 1.0\n C C5 1 0.0 0.0 0.5 1.0\n N N6 1 0.67 0.33 0.92 1.0\n N N7 1 0.67 0.33 0.75 1.0\n N N8 1 0.33 0.67 0.25 1.0\n N N9 1 0.33 0.67 0.08 1.0\n N N10 1 0.0 0.0 0.58 1.0\n N N11 1 0.0 0.0 0.42 1.0\n", + "zmatrix": "Ca\nCa 1 10.1\nCa 1 5.4 2 20\nC 1 3.3 3 116 2 148\nC 3 3.3 2 35 1 -58\nC 1 3.3 3 35 4 -90\nN 4 1.2 1 139 6 -143\nN 4 1.2 7 180 1 0\nN 5 1.2 3 41 2 143\nN 5 1.2 9 180 2 0\nN 6 1.2 1 41 8 49\nN 6 1.2 11 180 3 0", + "mbid": "mb-log-kvrh-02219", + "atom_sequences": "Ca Ca Ca C C C N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca C C C N N N N N N 3.72 3.72 14.87 90 90 120", + "crystal_text_llm": "3.7 3.7 14.9\n90 90 119\nCa\n0.33 0.67 0.67\nCa\n0.00 0.00 0.00\nCa\n0.67 0.33 0.33\nC\n0.67 0.33 0.83\nC\n0.33 0.67 0.17\nC\n0.00 0.00 0.50\nN\n0.67 0.33 0.92\nN\n0.67 0.33 0.75\nN\n0.33 0.67 0.25\nN\n0.33 0.67 0.08\nN\n0.00 0.00 0.58\nN\n0.00 0.00 0.42", + "slices": "C Ca N N 0 3 o o o 0 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o - 1 3 o - - 1 3 - o - " + }, + { + "local_env": "Cmmm\nCe (1a) [Si]12[Si]3[Au]456[Au]783[Ce]39%104[Au]4%111[Au@@]12[Si]2[Au]%1291[Au]13%11[Si]4[Si]7[Au@@]38[Au]6%10([Si]52)[Si]3[Si]%121\nAu (2i) [Ce]1234[Ce]567[Si]891[Au@@]14[Au]4%10%11[Au@]%123[Si]325[Au@@]26[Au]5%10%12[Au]6943[Au]31%11[Au@@]78[Au]2563\nAu (2j) [Ce]1234[Ce]567[Si]891[Au@@]14[Au]4%10%11[Au@]%123[Si]325[Au@@]26[Au]5%10%12[Au]6943[Au]31%11[Au@@]78[Au]2563\nSi (2j) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", + "composition": "Au4CeSi2", + "cif_symmetrized": "data_Ce(SiAu2)2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.38\n_cell_length_b 13.91\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Ce(SiAu2)2\n_chemical_formula_sum 'Ce2 Si4 Au8'\n_cell_volume 266.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.42 0.5 1.0\n Au Au2 4 0.0 0.17 0.5 1.0\n Au Au3 4 0.0 0.33 0.0 1.0\n", + "cif_p1": "data_Ce(SiAu2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.37\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(SiAu2)2\n_chemical_formula_sum 'Ce1 Si2 Au4'\n_cell_volume 133.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.58 0.5 0.17 1.0\n Si Si2 1 0.42 0.5 0.83 1.0\n Au Au3 1 0.17 0.5 0.35 1.0\n Au Au4 1 0.33 0.0 0.65 1.0\n Au Au5 1 0.83 0.5 0.65 1.0\n Au Au6 1 0.67 0.0 0.35 1.0\n", + "zmatrix": "Ce\nSi 1 3.3\nSi 2 5.1 1 92\nAu 2 2.5 1 66 3 -24\nAu 3 2.5 4 60 1 0\nAu 3 2.5 4 60 5 90\nAu 2 2.5 5 39 6 101", + "mbid": "mb-log-kvrh-02232", + "atom_sequences": "Ce Si Si Au Au Au Au", + "atom_sequences_plusplus": "Ce Si Si Au Au Au Au 4.38 4.37 7.29 90 107 90", + "crystal_text_llm": "4.4 4.4 7.3\n90 107 90\nCe\n0.00 0.00 0.00\nSi\n0.58 0.50 0.17\nSi\n0.42 0.50 0.83\nAu\n0.17 0.50 0.35\nAu\n0.33 0.00 0.65\nAu\n0.83 0.50 0.65\nAu\n0.67 0.00 0.35", + "slices": "Ce Si Si Au Au Au Au 0 5 - - - 0 5 - o - 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 4 - o - 0 4 o o - 0 6 - o o 0 6 o o o 0 3 o - o 0 3 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 6 o o o 1 6 o + o 1 5 o o o 2 4 o o o 2 4 o + o 2 5 - o o 2 5 o o o 2 3 o o o 3 6 - o o 3 6 - + o 3 6 o o o 3 6 o + o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o 4 6 - o o 4 6 o o o 5 6 o o o 5 6 o + o " + }, + { + "local_env": "P6_3mc\nHo (2a) [Au]12[Ge@]34[Ho]5672[Ge@@]21[Ho]184([Ge@]7([Au]35)[Au]62)[Au@]23[Ge]4[Au@@]58[Ho]6734[Au@@]1([Ge]26)[Ge]57\nGe (2b) [Au]12[Ho@]34[Ho]5[Au]673[Ho]382[Au]29([Ho@]%101[Au]45([Ho]2%10)[Ge@]789)[Ho]63\nAu (2b) [Ho]12[Ho]3[Ge]4[Ho@]56[Ge@]71[Au]1835[Ge@@]32[Ho]2[Ho]413[Ge@]82[Ho]67", + "composition": "Au2Ge2Ho2", + "cif_symmetrized": "data_HoGeAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural HoGeAu\n_chemical_formula_sum 'Ho2 Ge2 Au2'\n_cell_volume 126.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.46 1.0\n Ge Ge1 2 0.33 0.67 0.75 1.0\n Au Au2 2 0.33 0.67 0.17 1.0\n", + "cif_p1": "data_HoGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGeAu\n_chemical_formula_sum 'Ho2 Ge2 Au2'\n_cell_volume 126.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.46 1.0\n Ho Ho3 1 0.0 0.0 0.96 1.0\n Ge Ge0 1 0.33 0.67 0.75 1.0\n Ge Ge1 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.67 0.33 0.67 1.0\n Au Au5 1 0.33 0.67 0.17 1.0\n", + "zmatrix": "Ho\nHo 1 3.6\nGe 2 3.0 1 60\nGe 1 3.0 3 89 2 -132\nAu 3 2.7 1 58 4 -50\nAu 4 2.7 1 72 3 -76", + "mbid": "mb-log-kvrh-02238", + "atom_sequences": "Ho Ho Ge Ge Au Au", + "atom_sequences_plusplus": "Ho Ho Ge Ge Au Au 4.47 4.47 7.29 90 90 120", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 120\nHo\n0.00 0.00 0.46\nHo\n0.00 0.00 0.96\nGe\n0.33 0.67 0.75\nGe\n0.67 0.33 0.25\nAu\n0.67 0.33 0.67\nAu\n0.33 0.67 0.17", + "slices": "Ho Ho Ge Ge Au Au 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - + 1 5 o - + 1 5 o o + 1 4 - o o 1 4 - - o 1 4 o o o 1 3 - o + 1 3 - - + 1 3 o o + 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o + 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o o " + }, + { + "local_env": "P4/mmm\nDy (1a) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nCl (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Dy]2O[Bi]3O[Dy]1O[Bi](O2)O3", + "composition": "Bi2ClDyO4", + "cif_symmetrized": "data_DyBi2ClO4\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural DyBi2ClO4\n_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'\n_cell_volume 137.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Bi Bi1 2 0.5 0.5 0.28 1.0\n Cl Cl2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.15 1.0\n", + "cif_p1": "data_DyBi2ClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyBi2ClO4\n_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'\n_cell_volume 137.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.72 1.0\n Bi Bi7 1 0.5 0.5 0.28 1.0\n Cl Cl6 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.5 0.0 0.15 1.0\n O O3 1 0.5 0.0 0.85 1.0\n O O5 1 0.0 0.5 0.85 1.0\n", + "zmatrix": "Dy\nBi 1 7.1\nBi 1 3.7 2 25\nCl 3 3.4 2 54 1 0\nO 3 2.3 1 38 4 -86\nO 3 2.3 1 38 5 172\nO 2 2.3 4 79 3 -141\nO 2 2.3 7 75 4 81", + "mbid": "mb-log-kvrh-02241", + "atom_sequences": "Dy Bi Bi Cl O O O O", + "atom_sequences_plusplus": "Dy Bi Bi Cl O O O O 3.9 3.9 9.08 90 90 90", + "crystal_text_llm": "3.9 3.9 9.1\n90 90 90\nDy\n0.00 0.00 0.00\nBi\n0.50 0.50 0.72\nBi\n0.50 0.50 0.28\nCl\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85\nO\n0.00 0.50 0.85", + "slices": "Dy Bi Bi Cl O O O O 0 6 - o - 0 6 o o - 0 5 - o o 0 5 o o o 0 7 o - - 0 7 o o - 0 4 o - o 0 4 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 o + o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 5 - o o 3 5 o o o 3 6 - o o 3 6 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o 3 7 o - o 3 7 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 7 o o - 5 6 o o - 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [As][Ba][As][Ba][As][Ba][As].[As][Ba][As].[As][Ba][As]\nRh (2d) [Rh]1[As]2[Rh]3[Rh]4562[As]1[Rh]4[As]6[Rh][As]35\nAs (2e) [Ba][Rh]1[Rh]2[As]3[Rh]1([Rh@]23[Ba])([Ba])[Ba]", + "composition": "As2BaRh2", + "cif_symmetrized": "data_Ba(AsRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsRh)2\n_chemical_formula_sum 'Ba2 As4 Rh4'\n_cell_volume 219.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.36 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(AsRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.15\n_cell_angle_alpha 106.67\n_cell_angle_beta 106.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsRh)2\n_chemical_formula_sum 'Ba1 As2 Rh2'\n_cell_volume 109.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n As As1 1 0.36 0.36 0.71 1.0\n As As2 1 0.64 0.64 0.29 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n Rh Rh4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nAs 1 4.7\nAs 1 3.5 2 57\nRh 2 2.5 3 36 1 -90\nRh 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-02242", + "atom_sequences": "Ba As As Rh Rh", + "atom_sequences_plusplus": "Ba As As Rh Rh 4.1 4.1 7.15 106 106 90", + "crystal_text_llm": "4.1 4.1 7.1\n106 106 89\nBa\n0.00 0.00 0.00\nAs\n0.36 0.36 0.71\nAs\n0.64 0.64 0.29\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ba As As Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nRu (2a) [Y]1234[Y]567[Ru]89%102[Y]2%111[Ru]1%12%133[Ru]3%1445[Y]456[Ru]6%1578[Ru]789%11[Y]921[Ru]%13%144([Ru]%10%12367)[Y]5%1589\nY (4f) [Y]12345[Ru]678[Ru]9%103[Ru]3%11%122[Ru]2%13%141[Ru]1%15%164[Ru]4%1756[Y]56%188[Ru]879[Y]79%10%12[Ru]%103%13[Y]3%1221[Ru]%16%175[Ru]12%183[Y]%11%14%154[Ru]6871[Ru]9%10%122\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Y]367[Ru]7%10%155[Ru]5%16%174[Y]8%11([Y]9375)[Y]%12%13%16[Y]%14%15%17[Y]216%10", + "composition": "Ru8Y4", + "cif_symmetrized": "data_YRu2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YRu2\n_chemical_formula_sum 'Y4 Ru8'\n_cell_volume 216.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.33 0.67 0.43 1.0\n Ru Ru1 6 0.17 0.34 0.75 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRu2\n_chemical_formula_sum 'Y4 Ru8'\n_cell_volume 216.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.43 1.0\n Y Y1 1 0.67 0.33 0.57 1.0\n Y Y2 1 0.67 0.33 0.93 1.0\n Y Y3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.3\nY 2 3.3 1 111\nY 1 3.3 2 111 3 180\nRu 2 3.1 3 58 1 -29\nRu 5 2.6 1 66 2 140\nRu 4 3.1 1 58 2 29\nRu 7 2.6 1 65 4 73\nRu 6 2.6 5 60 3 36\nRu 7 2.7 4 64 8 -146\nRu 7 2.6 8 60 2 -75\nRu 7 2.7 5 30 2 128", + "mbid": "mb-log-kvrh-02251", + "atom_sequences": "Y Y Y Y Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Y Y Y Y Ru Ru Ru Ru Ru Ru Ru Ru 5.28 5.28 8.97 90 90 120", + "crystal_text_llm": "5.3 5.3 9.0\n90 90 119\nY\n0.33 0.67 0.43\nY\n0.67 0.33 0.57\nY\n0.67 0.33 0.93\nY\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", + "slices": "Y Y Y Y Ru Ru Ru Ru Ru Ru Ru Ru 0 10 - o o 0 10 o + o 0 7 - o o 0 7 o o o 0 1 - o o 0 1 o o o 0 1 o + o 0 6 o + o 0 6 o o o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o o 0 4 o o o 0 3 o o o 0 8 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 5 o - o 1 5 + o o 1 8 o o o 1 8 o - o 1 4 o o o 1 4 + o o 1 10 o o o 1 7 o o o 1 2 o o o 2 5 o - o 2 5 + o o 2 9 o o + 2 9 + o + 2 9 + + + 2 6 o o + 2 8 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 3 o o + 2 3 o - + 2 3 + o + 2 10 o o + 2 7 o o + 3 10 - o o 3 10 o + o 3 7 - o o 3 7 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 5 o o - 3 6 o + o 3 6 o o o 3 4 o o - 3 8 o o - 4 8 - - o 4 8 o o o 4 5 o o o 4 5 o - o 4 11 o o o 4 9 o o + 5 11 o + o 5 9 o + + 5 8 - o o 5 8 o o o 6 9 o o o 6 11 o o o 6 7 - - o 6 7 o o o 6 10 - o o 6 10 o o o 7 10 o + o 7 10 o o o 7 9 + + o 7 11 + + o 8 11 + + o 8 9 + + + 9 10 - o o 10 11 + o o " + }, + { + "local_env": "I-42d\nCd (2a) [P][Cd]([P])([P])[P]\nGe (2b) [P][Ge]([P])([P])[P]\nP (4d) [Ge][P]([Cd])([Cd])[Ge]", + "composition": "Cd2Ge2P4", + "cif_symmetrized": "data_CdGeP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 10.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CdGeP2\n_chemical_formula_sum 'Cd4 Ge4 P8'\n_cell_volume 370.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.5 1.0\n P P2 8 0.22 0.75 0.62 1.0\n", + "cif_p1": "data_CdGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 6.85\n_cell_angle_alpha 115.08\n_cell_angle_beta 115.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeP2\n_chemical_formula_sum 'Cd2 Ge2 P4'\n_cell_volume 185.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd6 1 0.25 0.75 0.5 1.0\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Ge Ge4 1 0.5 0.5 0.0 1.0\n Ge Ge5 1 0.75 0.25 0.5 1.0\n P P0 1 0.84 0.88 0.25 1.0\n P P1 1 0.62 0.16 0.75 1.0\n P P2 1 0.41 0.38 0.25 1.0\n P P3 1 0.12 0.59 0.75 1.0\n", + "zmatrix": "Cd\nCd 1 4.0\nGe 1 4.0 2 62\nGe 2 4.0 3 59 1 -74\nP 3 2.4 1 89 4 -93\nP 4 2.4 2 87 1 88\nP 4 2.4 3 32 2 -34\nP 1 2.6 6 56 7 147", + "mbid": "mb-log-kvrh-02253", + "atom_sequences": "Cd Cd Ge Ge P P P P", + "atom_sequences_plusplus": "Cd Cd Ge Ge P P P P 5.81 5.81 6.85 115 115 90", + "crystal_text_llm": "5.8 5.8 6.9\n115 115 89\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nGe\n0.50 0.50 0.00\nGe\n0.75 0.25 0.50\nP\n0.84 0.88 0.25\nP\n0.62 0.16 0.75\nP\n0.41 0.38 0.25\nP\n0.12 0.59 0.75", + "slices": "Cd Cd Ge Ge P P P P 0 7 o o o 0 4 - o o 0 6 o o o 0 5 o + o 1 4 - - o 1 5 - o - 1 7 o - - 1 6 o o o 2 6 o o o 2 7 o o - 2 5 o o - 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o - o 3 7 + o o " + }, + { + "local_env": "P6_3/mmc\nRh (2a) [Rh]12[Th]3[Rh]456[Th]781[Rh]19%104[Rh]4%11%128[Th@]82[Rh@]23[Rh]3%1359[Th@]56[Rh@]74[Th@@]4%12[Rh]1%118[Th]%1023[Rh@@]%1354\nTh (2c) [Rh]1234[Rh@]56[Th]7892[Rh]2%103[Rh@]31[Rh]147[Rh@]45[Rh]579[Rh@]62[Rh@]%105[Rh@@]83[Rh@@]147\nRh (2d) [Rh]1234[Th@]56[Rh]7892[Th]2%103[Rh@]31[Th]147[Rh@]45[Th]579[Rh@]62[Rh@]%105[Th@@]83[Rh@@]147", + "composition": "Rh4Th2", + "cif_symmetrized": "data_ThRh2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ThRh2\n_chemical_formula_sum 'Th2 Rh4'\n_cell_volume 116.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.33 0.67 0.25 1.0\n Rh Rh1 2 0.0 0.0 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_ThRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThRh2\n_chemical_formula_sum 'Th2 Rh4'\n_cell_volume 116.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.67 0.33 0.75 1.0\n Th Th1 1 0.33 0.67 0.25 1.0\n Rh Rh2 1 0.33 0.67 0.75 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n Rh Rh4 1 0.0 0.0 0.5 1.0\n Rh Rh5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Th\nTh 1 4.1\nRh 1 2.7 2 47\nRh 2 3.1 1 93 3 -130\nRh 4 3.0 1 32 2 -99\nRh 2 2.7 1 47 4 -50", + "mbid": "mb-log-kvrh-02258", + "atom_sequences": "Th Th Rh Rh Rh Rh", + "atom_sequences_plusplus": "Th Th Rh Rh Rh Rh 4.75 4.75 5.96 90 90 120", + "crystal_text_llm": "4.8 4.8 6.0\n90 90 119\nTh\n0.67 0.33 0.75\nTh\n0.33 0.67 0.25\nRh\n0.33 0.67 0.75\nRh\n0.00 0.00 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.25", + "slices": "Th Th Rh Rh Rh Rh 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 3 + + + 0 2 o o o 0 2 o - o 0 2 + o o 0 5 o o o 0 5 o o + 1 5 - o o 1 5 o o o 1 5 o + o 1 3 o + o 1 3 o o o 1 3 + + o 1 4 o + o 1 4 o o o 1 4 + + o 1 2 o o - 1 2 o o o 2 4 o + o 2 4 o o o 2 4 + + o 2 3 o + + 2 3 o o + 2 3 + + + 3 5 - o o 3 5 - - o 3 5 o o o 3 4 o o - 3 4 o o o 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Pnma\nI (4c) I[Sr]I.I[Sr]I.I[Sr]I.[Sr].[I].[I]\nI (4c) I[Sr]I.I[Sr]I.[Sr]I.[I].[I].[I]\nSr (4c) I[Sr]I.[I].[I].[I].[I].[I]", + "composition": "I8Sr4", + "cif_symmetrized": "data_SrI2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 12.54\n_cell_length_b 5.02\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrI2\n_chemical_formula_sum 'Sr4 I8'\n_cell_volume 534.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.17 0.25 0.13 1.0\n I I1 4 0.11 0.75 0.88 1.0\n I I2 4 0.12 0.75 0.38 1.0\n", + "cif_p1": "data_SrI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 8.5\n_cell_length_c 12.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrI2\n_chemical_formula_sum 'Sr4 I8'\n_cell_volume 534.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.13 0.17 1.0\n Sr Sr1 1 0.75 0.63 0.33 1.0\n Sr Sr2 1 0.25 0.37 0.67 1.0\n Sr Sr3 1 0.75 0.87 0.83 1.0\n I I4 1 0.25 0.38 0.39 1.0\n I I5 1 0.25 0.88 0.38 1.0\n I I6 1 0.75 0.38 0.12 1.0\n I I7 1 0.25 0.62 0.88 1.0\n I I8 1 0.25 0.12 0.89 1.0\n I I9 1 0.75 0.88 0.11 1.0\n I I10 1 0.75 0.12 0.62 1.0\n I I11 1 0.75 0.62 0.61 1.0\n", + "zmatrix": "Sr\nSr 1 5.3\nSr 2 5.4 1 75\nSr 3 5.3 2 75 1 180\nI 2 3.4 1 40 3 -18\nI 2 3.3 5 79 3 -83\nI 1 3.3 2 38 5 -177\nI 4 3.3 3 38 5 147\nI 3 3.5 8 76 5 180\nI 2 3.5 6 76 7 63\nI 3 3.3 9 76 5 -51\nI 3 3.4 4 40 2 18", + "mbid": "mb-log-kvrh-02267", + "atom_sequences": "Sr Sr Sr Sr I I I I I I I I", + "atom_sequences_plusplus": "Sr Sr Sr Sr I I I I I I I I 5.02 8.5 12.54 90 90 90", + "crystal_text_llm": "5.0 8.5 12.5\n90 90 90\nSr\n0.25 0.13 0.17\nSr\n0.75 0.63 0.33\nSr\n0.25 0.37 0.67\nSr\n0.75 0.87 0.83\nI\n0.25 0.38 0.39\nI\n0.25 0.88 0.38\nI\n0.75 0.38 0.12\nI\n0.25 0.62 0.88\nI\n0.25 0.12 0.89\nI\n0.75 0.88 0.11\nI\n0.75 0.12 0.62\nI\n0.75 0.62 0.61", + "slices": "Sr Sr Sr Sr I I I I I I I I 0 9 - - o 0 9 o - o 0 6 - o o 0 6 o o o 0 8 o o - 0 5 o - o 0 4 o o o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 + o o 1 6 o o o 1 11 o o o 1 9 o o o 2 10 - o o 2 10 o o o 2 11 - o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 7 o o o 3 7 + o o 3 8 o + o 3 8 + + o 3 11 o o o 3 10 o + o 3 9 o o + 4 6 - o o 4 6 o o o 4 11 - o o 4 11 o o o 4 5 o - o 5 9 o o o 5 9 - o o 6 9 o o o 7 8 o o o 7 11 o o o 7 11 - o o 8 10 - o o 8 10 o o o 8 9 - - + 8 9 o - + 10 11 o - o " + }, + { + "local_env": "Pnma\nAu (4c) [Au]12[Al]345[Au]6[Au@@]72[Al@]28[Au@]91[Au]3[Al@@]19[Au]3952[Al@@]27[Au@]56[Au]4[Al@@]35[Au]8192\nAl (4c) [Au]1[Au]2[Au][Au]345[Au]1[Al]1623[Au]([Au]56)[Au][Au]41\nAu (4c) [Au]1[Au][Au]23[Au]4[Au]5678[Al]1[Au]5([Al]26)([Al]37)[Al]8[Au]4", + "composition": "Al4Au8", + "cif_symmetrized": "data_AlAu2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.87\n_cell_length_b 3.28\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural AlAu2\n_chemical_formula_sum 'Al4 Au8'\n_cell_volume 204.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.13 0.25 0.78 1.0\n Au Au1 4 0.09 0.25 0.38 1.0\n Au Au2 4 0.15 0.25 0.08 1.0\n", + "cif_p1": "data_AlAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 6.87\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAu2\n_chemical_formula_sum 'Al4 Au8'\n_cell_volume 204.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.75 0.37 0.72 1.0\n Al Al1 1 0.25 0.63 0.28 1.0\n Al Al2 1 0.25 0.13 0.22 1.0\n Al Al3 1 0.75 0.87 0.78 1.0\n Au Au4 1 0.75 0.85 0.08 1.0\n Au Au5 1 0.75 0.41 0.12 1.0\n Au Au6 1 0.25 0.59 0.88 1.0\n Au Au7 1 0.25 0.09 0.62 1.0\n Au Au8 1 0.75 0.35 0.42 1.0\n Au Au9 1 0.25 0.65 0.58 1.0\n Au Au10 1 0.75 0.91 0.38 1.0\n Au Au11 1 0.25 0.15 0.92 1.0\n", + "zmatrix": "Al\nAl 1 4.7\nAl 2 3.5 1 76\nAl 1 3.5 2 76 3 -180\nAu 2 2.9 3 115 4 120\nAu 2 2.7 3 50 5 -14\nAu 1 2.7 4 50 2 -106\nAu 1 2.7 3 43 7 77\nAu 1 2.7 6 6 2 134\nAu 2 2.7 7 6 1 -134\nAu 2 2.7 5 60 10 5\nAu 8 2.8 1 63 7 -52", + "mbid": "mb-log-kvrh-02268", + "atom_sequences": "Al Al Al Al Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Al Al Al Al Au Au Au Au Au Au Au Au 3.28 6.87 9.08 90 90 90", + "crystal_text_llm": "3.3 6.9 9.1\n90 90 90\nAl\n0.75 0.37 0.72\nAl\n0.25 0.63 0.28\nAl\n0.25 0.13 0.22\nAl\n0.75 0.87 0.78\nAu\n0.75 0.85 0.08\nAu\n0.75 0.41 0.12\nAu\n0.25 0.59 0.88\nAu\n0.25 0.09 0.62\nAu\n0.75 0.35 0.42\nAu\n0.25 0.65 0.58\nAu\n0.75 0.91 0.38\nAu\n0.25 0.15 0.92", + "slices": "Al Al Al Al Au Au Au Au Au Au Au Au 0 7 o o o 0 7 + o o 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 6 o o o 0 6 + o o 0 8 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 4 - o o 1 4 o o o 1 10 - o o 1 10 o o o 1 9 o o o 2 4 - - o 2 4 o - o 2 10 - - o 2 10 o - o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 11 o o - 3 9 o o o 3 9 + o o 3 6 o o o 3 6 + o o 3 7 o + o 3 7 + + o 3 11 o + o 3 11 + + o 3 4 o o + 4 6 o o - 4 6 + o - 4 11 o + - 4 11 + + - 4 4 + o o 4 5 o o o 4 10 o o o 5 11 o o - 5 11 + o - 5 6 o o - 5 6 + o - 5 5 + o o 5 8 o o o 6 6 + o o 6 11 o o o 6 9 o o o 7 10 - - o 7 10 o - o 7 8 - o o 7 8 o o o 7 7 + o o 7 9 o - o 7 11 o o o 8 9 o o o 8 9 + o o 8 8 + o o 8 10 o - o 9 10 - o o 9 10 o o o 9 9 + o o 10 10 + o o 11 11 + o o " + }, + { + "local_env": "P2/c\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nSc (2f) [O][Sc]([O])([O])([O])([O])[O]\nO (4g) [Sc]O[Nb].[Nb]\nO (4g) [Sc]O[Nb].[Sc]", + "composition": "Nb2O8Sc2", + "cif_symmetrized": "data_ScNbO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.86\n_cell_length_b 5.78\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural ScNbO4\n_chemical_formula_sum 'Sc2 Nb2 O8'\n_cell_volume 144.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.5 0.32 0.75 1.0\n Nb Nb1 2 0.0 0.18 0.25 1.0\n O O2 4 0.22 0.11 0.94 1.0\n O O3 4 0.27 0.39 0.41 1.0\n", + "cif_p1": "data_ScNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 5.15\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNbO4\n_chemical_formula_sum 'Sc2 Nb2 O8'\n_cell_volume 144.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.75 0.68 1.0\n Sc Sc1 1 0.5 0.25 0.32 1.0\n Nb Nb2 1 0.0 0.25 0.82 1.0\n Nb Nb3 1 0.0 0.75 0.18 1.0\n O O4 1 0.78 0.56 0.89 1.0\n O O5 1 0.22 0.94 0.89 1.0\n O O6 1 0.78 0.06 0.11 1.0\n O O7 1 0.27 0.91 0.39 1.0\n O O8 1 0.73 0.09 0.61 1.0\n O O9 1 0.22 0.44 0.11 1.0\n O O10 1 0.27 0.41 0.61 1.0\n O O11 1 0.73 0.59 0.39 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nNb 1 3.6 2 66\nNb 2 3.7 1 65 3 85\nO 1 2.1 2 90 3 89\nO 1 2.1 5 108 3 75\nO 2 2.1 1 137 5 -62\nO 4 1.9 1 26 6 78\nO 2 2.2 5 47 7 55\nO 4 2.0 2 27 8 147\nO 3 1.9 1 28 2 -11\nO 2 2.1 1 41 11 -180", + "mbid": "mb-log-kvrh-02273", + "atom_sequences": "Sc Sc Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Sc Sc Nb Nb O O O O O O O O 4.86 5.15 5.78 90 90 90", + "crystal_text_llm": "4.9 5.2 5.8\n90 90 90\nSc\n0.50 0.75 0.68\nSc\n0.50 0.25 0.32\nNb\n0.00 0.25 0.82\nNb\n0.00 0.75 0.18\nO\n0.78 0.56 0.89\nO\n0.22 0.94 0.89\nO\n0.78 0.06 0.11\nO\n0.27 0.91 0.39\nO\n0.73 0.09 0.61\nO\n0.22 0.44 0.11\nO\n0.27 0.41 0.61\nO\n0.73 0.59 0.39", + "slices": "Sc Sc Nb Nb O O O O O O O O 0 10 o o o 0 7 o o o 0 5 o o o 0 11 o o o 0 4 o o o 0 8 o + o 1 7 o - o 1 9 o o o 1 10 o o o 1 6 o o o 1 8 o o o 1 11 o o o 2 8 - o o 2 6 - o + 2 4 - o o 2 5 o - o 2 10 o o o 2 9 o o + 3 4 - o - 3 11 - o o 3 6 - + o 3 9 o o o 3 5 o o - 3 7 o o o " + }, + { + "local_env": "C2/m\nLi (1a) [Li][Al][Al]([Al]([Li])[Li])[Li].[Li][Al][Al][Al]([Li])[Li]\nLi (2i) [Li][Al]([Al])[Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Al]\nAl (2i) [Li][Al]([Al])[Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Li]\nLi (2i) [Li][Al]([Al][Al]([Li])([Li])[Li])[Li].[Li][Li].[Al]\nLi (2i) [Li][Al]([Li])[Li].[Li][Al][Al][Al][Li].[Li][Al][Li].[Li][Li]\nAl (2i) [Li][Al][Al]([Al][Li])([Li])([Li])[Li].[Li][Li].[Li][Li].[Li]\nLi (2i) [Li][Al][Li].[Al][Al][Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Al]", + "composition": "Al4Li9", + "cif_symmetrized": "data_Li9Al4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 18.69\n_cell_length_b 4.47\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li9Al4\n_chemical_formula_sum 'Li18 Al8'\n_cell_volume 432.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.04 0.5 0.33 1.0\n Li Li1 4 0.09 0.0 0.64 1.0\n Li Li2 4 0.19 0.5 0.53 1.0\n Li Li3 4 0.23 0.0 0.84 1.0\n Li Li4 2 0.0 0.0 0.0 1.0\n Al Al5 4 0.11 0.5 0.93 1.0\n Al Al6 4 0.15 0.0 0.22 1.0\n", + "cif_p1": "data_Li9Al4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 5.37\n_cell_length_c 9.61\n_cell_angle_alpha 104.82\n_cell_angle_beta 103.49\n_cell_angle_gamma 89.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Al4\n_chemical_formula_sum 'Li9 Al4'\n_cell_volume 216.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.84 0.47 1.0\n Li Li1 1 0.31 0.47 0.62 1.0\n Li Li2 1 0.69 0.53 0.38 1.0\n Li Li3 1 0.54 0.33 0.09 1.0\n Li Li4 1 0.77 0.16 0.53 1.0\n Li Li5 1 0.46 0.67 0.91 1.0\n Li Li6 1 0.0 0.0 0.0 1.0\n Li Li7 1 0.91 0.36 0.83 1.0\n Li Li8 1 0.09 0.64 0.17 1.0\n Al Al9 1 0.61 0.93 0.23 1.0\n Al Al10 1 0.39 0.07 0.77 1.0\n Al Al11 1 0.15 0.22 0.3 1.0\n Al Al12 1 0.85 0.78 0.7 1.0\n", + "zmatrix": "Li\nLi 1 2.7\nLi 1 2.8 2 71\nLi 3 2.7 1 109 2 124\nLi 3 2.7 2 56 1 180\nLi 2 2.7 5 109 1 -124\nLi 4 2.8 3 110 5 58\nLi 5 2.7 6 36 2 180\nLi 1 2.7 4 36 3 -180\nAl 9 2.7 3 59 4 -88\nAl 8 2.7 2 59 6 88\nAl 7 2.8 3 35 9 -90\nAl 2 2.8 8 57 3 -51", + "mbid": "mb-log-kvrh-02274", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Al Al Al Al", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Al Al Al Al 4.47 5.37 9.61 104 103 89", + "crystal_text_llm": "4.5 5.4 9.6\n104 103 89\nLi\n0.23 0.84 0.47\nLi\n0.31 0.47 0.62\nLi\n0.69 0.53 0.38\nLi\n0.54 0.33 0.09\nLi\n0.77 0.16 0.53\nLi\n0.46 0.67 0.91\nLi\n0.00 0.00 0.00\nLi\n0.91 0.36 0.83\nLi\n0.09 0.64 0.17\nAl\n0.61 0.93 0.23\nAl\n0.39 0.07 0.77\nAl\n0.15 0.22 0.30\nAl\n0.85 0.78 0.70", + "slices": "Li Li Li Li Li Li Li Li Li Al Al Al Al 0 11 o o o 0 11 o + o 0 8 o o o 0 12 - o o 0 12 o o o 0 2 - o o 0 2 o o o 0 9 - o o 0 9 o o o 0 4 - + o 0 4 o + o 0 1 o o o 0 1 o + o 0 10 o + o 1 11 o o o 1 7 - o o 1 7 o o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 o o o 1 12 - o o 1 12 o o o 1 10 o o o 1 10 o + o 1 5 o o o 2 3 o o o 2 9 o - o 2 9 o o o 2 11 o o o 2 11 + o o 2 8 o o o 2 8 + o o 2 4 o o o 2 4 o + o 2 12 o o o 3 10 o o - 3 11 o o o 3 11 + o o 3 6 o o o 3 6 + o o 3 5 o o - 3 7 - o - 3 7 o o - 3 8 o o o 3 8 + o o 3 9 o - o 3 9 o o o 4 9 o - o 4 10 o o o 4 10 + o o 4 11 o o o 4 11 + o o 4 12 o - o 4 12 o o o 4 7 o o o 5 10 o o o 5 10 o + o 5 8 o o + 5 8 + o + 5 7 - o o 5 7 o o o 5 12 - o o 5 12 o o o 5 6 o + + 5 6 + + + 5 9 o o + 6 12 - - - 6 9 - - o 6 9 o - o 6 10 - o - 6 10 o o - 6 7 - o - 6 8 o - o 6 11 o o o 7 12 o - o 7 12 o o o 7 10 o o o 7 10 + o o 7 8 + o + 8 9 - o o 8 9 o o o 8 11 o o o 8 11 o + o 9 11 o + o 9 11 + + o 10 12 - - o 10 12 o - o " + }, + { + "local_env": "Pnma\nNi (4b) F[Ni](F)(F)(F)(F)F\nNa (4c) F[Na].[F].[F].[F].[F].[F].[F].[F]\nF (4c) F[Ni][Na].[Na].[Ni]\nF (8d) F[Ni][Na].[Na][Ni][Na]", + "composition": "F12Na4Ni4", + "cif_symmetrized": "data_NaNiF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.6\n_cell_length_b 7.77\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NaNiF3\n_chemical_formula_sum 'Na4 Ni4 F12'\n_cell_volume 235.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.06 0.25 0.98 1.0\n Ni Ni1 4 0.0 0.0 0.5 1.0\n F F2 8 0.2 0.55 0.2 1.0\n F F3 4 0.04 0.75 0.6 1.0\n", + "cif_p1": "data_NaNiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.6\n_cell_length_c 7.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiF3\n_chemical_formula_sum 'Na4 Ni4 F12'\n_cell_volume 235.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.02 0.94 0.75 1.0\n Na Na13 1 0.52 0.56 0.25 1.0\n Na Na14 1 0.48 0.44 0.75 1.0\n Na Na15 1 0.98 0.06 0.25 1.0\n Ni Ni16 1 0.5 0.0 0.5 1.0\n Ni Ni17 1 0.0 0.5 0.5 1.0\n Ni Ni18 1 0.0 0.5 0.0 1.0\n Ni Ni19 1 0.5 0.0 0.0 1.0\n F F0 1 0.7 0.3 0.45 1.0\n F F1 1 0.2 0.2 0.55 1.0\n F F2 1 0.8 0.8 0.05 1.0\n F F3 1 0.3 0.7 0.95 1.0\n F F4 1 0.3 0.7 0.55 1.0\n F F5 1 0.8 0.8 0.45 1.0\n F F6 1 0.2 0.2 0.95 1.0\n F F7 1 0.7 0.3 0.05 1.0\n F F8 1 0.1 0.46 0.25 1.0\n F F9 1 0.6 0.04 0.75 1.0\n F F10 1 0.4 0.96 0.25 1.0\n F F11 1 0.9 0.54 0.75 1.0\n", + "zmatrix": "Na\nNa 1 5.2\nNa 1 3.8 2 49\nNa 2 3.8 3 85 1 -180\nNi 3 3.2 4 37 2 100\nNi 1 3.2 3 56 2 50\nNi 2 3.4 6 69 5 114\nNi 4 3.3 2 62 5 84\nF 5 2.0 2 35 4 57\nF 6 2.0 5 17 3 -84\nF 2 2.6 9 118 4 -52\nF 3 2.3 1 42 6 -147\nF 6 2.0 3 45 1 57\nF 2 2.6 9 71 13 68\nF 3 2.6 12 71 10 -58\nF 8 2.0 2 35 4 -57\nF 6 2.0 7 17 2 -26\nF 5 2.0 3 49 9 118\nF 2 2.4 13 67 11 -36\nF 3 2.3 14 53 9 92", + "mbid": "mb-log-kvrh-02280", + "atom_sequences": "Na Na Na Na Ni Ni Ni Ni F F F F F F F F F F F F", + "atom_sequences_plusplus": "Na Na Na Na Ni Ni Ni Ni F F F F F F F F F F F F 5.41 5.6 7.77 90 90 90", + "crystal_text_llm": "5.4 5.6 7.8\n90 90 90\nNa\n0.02 0.94 0.75\nNa\n0.52 0.56 0.25\nNa\n0.48 0.44 0.75\nNa\n0.98 0.06 0.25\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.50\nNi\n0.00 0.50 0.00\nNi\n0.50 0.00 0.00\nF\n0.70 0.30 0.45\nF\n0.20 0.20 0.55\nF\n0.80 0.80 0.05\nF\n0.30 0.70 0.95\nF\n0.30 0.70 0.55\nF\n0.80 0.80 0.45\nF\n0.20 0.20 0.95\nF\n0.70 0.30 0.05\nF\n0.10 0.46 0.25\nF\n0.60 0.04 0.75\nF\n0.40 0.96 0.25\nF\n0.90 0.54 0.75", + "slices": "Na Na Na Na Ni Ni Ni Ni F F F F F F F F F F F F 0 13 - o o 0 10 - o + 0 19 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 18 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 19 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 18 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 18 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 19 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 19 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 18 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "P2_1/c\nS (4e) [As][Fe][S@]1([As])[Fe][Fe]1[As]\nFe (4e) [S][Fe]1([As])([As])([As])S[Fe]S1\nAs (4e) [S][Fe][As]([Fe][S])[Fe].[S]", + "composition": "As4Fe4S4", + "cif_symmetrized": "data_FeAsS\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.74\n_cell_length_b 5.67\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural FeAsS\n_chemical_formula_sum 'Fe4 As4 S4'\n_cell_volume 173.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.29 0.01 0.3 1.0\n As As1 4 0.15 0.63 0.37 1.0\n S S2 4 0.35 0.13 0.68 1.0\n", + "cif_p1": "data_FeAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.74\n_cell_length_c 5.76\n_cell_angle_alpha 112.08\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAsS\n_chemical_formula_sum 'Fe4 As4 S4'\n_cell_volume 173.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.49 0.71 0.2 1.0\n Fe Fe1 1 0.99 0.29 0.3 1.0\n Fe Fe2 1 0.51 0.29 0.8 1.0\n Fe Fe3 1 0.01 0.71 0.7 1.0\n As As4 1 0.63 0.85 0.63 1.0\n As As5 1 0.13 0.15 0.87 1.0\n As As6 1 0.37 0.15 0.37 1.0\n As As7 1 0.87 0.85 0.13 1.0\n S S8 1 0.63 0.35 0.18 1.0\n S S9 1 0.13 0.65 0.32 1.0\n S S10 1 0.37 0.65 0.82 1.0\n S S11 1 0.87 0.35 0.68 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 2 4.0 1 77\nFe 3 3.9 1 52 2 180\nAs 1 2.4 4 65 2 -57\nAs 3 2.4 4 69 5 178\nAs 3 2.4 6 83 2 14\nAs 1 2.4 5 83 2 -70\nS 1 2.2 2 28 7 -34\nS 4 2.2 1 26 9 -98\nS 3 2.2 4 28 5 34\nS 2 2.2 3 26 9 152", + "mbid": "mb-log-kvrh-02289", + "atom_sequences": "Fe Fe Fe Fe As As As As S S S S", + "atom_sequences_plusplus": "Fe Fe Fe Fe As As As As S S S S 5.67 5.74 5.76 112 90 90", + "crystal_text_llm": "5.7 5.7 5.8\n112 90 90\nFe\n0.49 0.71 0.20\nFe\n0.99 0.29 0.30\nFe\n0.51 0.29 0.80\nFe\n0.01 0.71 0.70\nAs\n0.63 0.85 0.63\nAs\n0.13 0.15 0.87\nAs\n0.37 0.15 0.37\nAs\n0.87 0.85 0.13\nS\n0.63 0.35 0.18\nS\n0.13 0.65 0.32\nS\n0.37 0.65 0.82\nS\n0.87 0.35 0.68", + "slices": "Fe Fe Fe Fe As As As As S S S S 0 10 o o - 0 9 o o o 0 6 o + o 0 2 o o - 0 8 o o o 0 7 o o o 0 4 o o o 1 7 o - o 1 8 o o o 1 11 o o o 1 5 + o - 1 6 + o o 1 9 + o o 1 3 + o o 2 6 o o o 2 5 o o o 2 10 o o o 2 4 o - o 2 11 o o o 2 8 o o + 3 11 - o o 3 4 - o o 3 7 - o + 3 9 o o o 3 10 o o o 3 5 o + o 4 10 o o o 5 11 - o o 6 8 o o o 7 9 + o o " + }, + { + "local_env": "P-6m2\nBa (1a) [Sb]1=[Pt][Sb]=[Pt]([Sb]=[Pt]1)[Ba][Sb]1[Pt][Sb]=[Pt][Sb]=[Pt]1\nPt (1d) [Ba][Sb]([Pt]1([Ba])([Ba])[Sb]2[Ba][Sb]1[Ba]2)[Ba]\nSb (1f) [Ba]1[Pt]234[Ba][Pt]561[Sb]4[Pt]([Ba]2)([Ba]3)([Ba]5)[Ba]6", + "composition": "BaPtSb", + "cif_symmetrized": "data_BaSbPt\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural BaSbPt\n_chemical_formula_sum 'Ba1 Sb1 Pt1'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_BaSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbPt\n_chemical_formula_sum 'Ba1 Sb1 Pt1'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.0 0.0 0.0 1.0\n Sb Sb0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ba\nSb 1 3.6\nPt 2 2.7 1 69", + "mbid": "mb-log-kvrh-02294", + "atom_sequences": "Ba Sb Pt", + "atom_sequences_plusplus": "Ba Sb Pt 4.61 4.61 4.97 90 90 120", + "crystal_text_llm": "4.6 4.6 5.0\n90 90 120\nBa\n0.00 0.00 0.00\nSb\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", + "slices": "Ba Sb Pt 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "C2/c\nB (2e) [As][B][As]\nCs (2e) [Cs][As][B]([As][Cs])([Cs])[Cs].[As][Cs].[As][Cs].[As].[As].[Cs]\nCs (4f) [As]B([Cs])[Cs].[Cs][As]B([Cs])[As].[Cs][As][Cs].[As]\nAs (4f) [B][As]", + "composition": "As4B2Cs6", + "cif_symmetrized": "data_Cs3BAs2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.2\n_cell_length_b 10.03\n_cell_length_c 10.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Cs3BAs2\n_chemical_formula_sum 'Cs12 B4 As8'\n_cell_volume 980.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.2 0.05 0.98 1.0\n Cs Cs1 4 0.0 0.34 0.25 1.0\n B B2 4 0.0 0.29 0.75 1.0\n As As3 8 0.12 0.28 0.65 1.0\n", + "cif_p1": "data_Cs3BAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.15\n_cell_length_b 7.15\n_cell_length_c 10.22\n_cell_angle_alpha 75.68\n_cell_angle_beta 75.68\n_cell_angle_gamma 89.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3BAs2\n_chemical_formula_sum 'Cs6 B2 As4'\n_cell_volume 490.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.26 0.15 0.02 1.0\n Cs Cs1 1 0.34 0.66 0.75 1.0\n Cs Cs2 1 0.74 0.85 0.98 1.0\n Cs Cs3 1 0.66 0.34 0.25 1.0\n Cs Cs4 1 0.15 0.26 0.52 1.0\n Cs Cs5 1 0.85 0.74 0.48 1.0\n B B6 1 0.71 0.29 0.75 1.0\n B B7 1 0.29 0.71 0.25 1.0\n As As8 1 0.4 0.84 0.35 1.0\n As As9 1 0.84 0.4 0.85 1.0\n As As10 1 0.16 0.6 0.15 1.0\n As As11 1 0.6 0.16 0.65 1.0\n", + "zmatrix": "Cs\nCs 1 9.2\nCs 2 4.5 1 146\nCs 1 4.5 2 34 3 0\nCs 4 3.9 2 49 1 -26\nCs 2 3.9 4 49 3 26\nB 6 3.7 2 58 4 -74\nB 5 3.7 4 58 2 74\nAs 8 1.9 6 32 2 61\nAs 7 1.9 3 32 6 113\nAs 8 1.9 1 32 9 -180\nAs 7 1.9 5 32 10 180", + "mbid": "mb-log-kvrh-02303", + "atom_sequences": "Cs Cs Cs Cs Cs Cs B B As As As As", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cs Cs B B As As As As 7.15 7.15 10.22 75 75 89", + "crystal_text_llm": "7.2 7.2 10.2\n75 75 89\nCs\n0.26 0.15 0.02\nCs\n0.34 0.66 0.75\nCs\n0.74 0.85 0.98\nCs\n0.66 0.34 0.25\nCs\n0.15 0.26 0.52\nCs\n0.85 0.74 0.48\nB\n0.71 0.29 0.75\nB\n0.29 0.71 0.25\nAs\n0.40 0.84 0.35\nAs\n0.84 0.40 0.85\nAs\n0.16 0.60 0.15\nAs\n0.60 0.16 0.65", + "slices": "Cs Cs Cs Cs Cs Cs B B As As As As 0 2 - - - 0 2 o - - 0 10 o - o 0 10 o o o 0 9 - o - 0 9 o o - 0 8 o - o 0 7 o - o 0 11 o o - 0 6 o o - 0 1 o o - 0 3 o o o 1 4 o o o 1 9 - o o 1 9 o o o 1 10 o o + 1 11 o o o 1 11 o + o 1 6 o o o 1 8 o o o 1 5 o o o 1 2 o o o 2 10 o o + 2 10 + o + 2 8 o o + 2 7 o o + 2 3 o o + 2 11 o + o 2 6 o + o 2 9 o o o 2 9 o + o 3 8 o - o 3 8 o o o 3 11 o o o 3 4 o o o 3 10 o o o 3 10 + o o 3 7 o o o 3 9 o o - 3 5 o o o 4 5 - - o 4 5 - o o 4 11 - o o 4 11 o o o 4 10 o o o 4 9 - o o 4 6 - o o 4 8 o - o 4 8 o o o 4 7 o o o 5 11 o o o 5 11 o + o 5 6 o o o 5 8 o o o 5 8 + o o 5 10 + o o 5 7 + o o 5 9 o o o 6 11 o o o 6 9 o o o 7 10 o o o 7 8 o o o " + }, + { + "local_env": "Pna2_1\nSe (4a) [Ga][Se][Ga].[Li].[Li]\nSe (4a) [Ga][Se][Ga].[Li].[Li]\nLi (4a) [Li][Se].[Se].[Se].[Se]\nGa (4a) [Se][Ga]([Se])[Se].[Se]", + "composition": "Ga4Li4Se8", + "cif_symmetrized": "data_LiGaSe2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 6.97\n_cell_length_b 8.36\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural LiGaSe2\n_chemical_formula_sum 'Li4 Ga4 Se8'\n_cell_volume 388.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.09 0.38 0.62 1.0\n Ga Ga1 4 0.07 0.87 0.62 1.0\n Se Se2 4 0.07 0.88 0.99 1.0\n Se Se3 4 0.09 0.37 0.01 1.0\n", + "cif_p1": "data_LiGaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66\n_cell_length_b 6.97\n_cell_length_c 8.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSe2\n_chemical_formula_sum 'Li4 Ga4 Se8'\n_cell_volume 388.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.91 0.62 1.0\n Li Li1 1 0.62 0.09 0.38 1.0\n Li Li2 1 0.62 0.59 0.12 1.0\n Li Li3 1 0.12 0.41 0.88 1.0\n Ga Ga4 1 0.62 0.57 0.63 1.0\n Ga Ga5 1 0.12 0.43 0.37 1.0\n Ga Ga6 1 0.12 0.93 0.13 1.0\n Ga Ga7 1 0.62 0.07 0.87 1.0\n Se Se8 1 0.51 0.91 0.63 1.0\n Se Se9 1 0.01 0.09 0.37 1.0\n Se Se10 1 0.01 0.59 0.13 1.0\n Se Se11 1 0.51 0.41 0.87 1.0\n Se Se12 1 0.99 0.07 0.88 1.0\n Se Se13 1 0.49 0.93 0.12 1.0\n Se Se14 1 0.49 0.43 0.38 1.0\n Se Se15 1 0.99 0.57 0.62 1.0\n", + "zmatrix": "Li\nLi 1 6.9\nLi 2 4.1 1 57\nLi 1 4.1 2 57 3 -180\nGa 2 4.0 1 31 4 -87\nGa 1 4.0 2 31 5 180\nGa 6 4.1 3 60 1 56\nGa 5 4.1 4 60 2 -56\nSe 5 2.5 1 37 6 146\nSe 6 2.5 2 73 4 -90\nSe 6 2.4 7 34 10 -2\nSe 5 2.4 8 34 4 35\nSe 8 2.5 12 110 5 62\nSe 7 2.5 3 37 11 180\nSe 5 2.4 6 34 2 39\nSe 5 2.5 12 109 15 -122", + "mbid": "mb-log-kvrh-02310", + "atom_sequences": "Li Li Li Li Ga Ga Ga Ga Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Li Li Li Li Ga Ga Ga Ga Se Se Se Se Se Se Se Se 6.66 6.97 8.36 90 90 90", + "crystal_text_llm": "6.7 7.0 8.4\n90 90 90\nLi\n0.12 0.91 0.62\nLi\n0.62 0.09 0.38\nLi\n0.62 0.59 0.12\nLi\n0.12 0.41 0.88\nGa\n0.62 0.57 0.63\nGa\n0.12 0.43 0.37\nGa\n0.12 0.93 0.13\nGa\n0.62 0.07 0.87\nSe\n0.51 0.91 0.63\nSe\n0.01 0.09 0.37\nSe\n0.01 0.59 0.13\nSe\n0.51 0.41 0.87\nSe\n0.99 0.07 0.88\nSe\n0.49 0.93 0.12\nSe\n0.49 0.43 0.38\nSe\n0.99 0.57 0.62", + "slices": "Li Li Li Li Ga Ga Ga Ga Se Se Se Se Se Se Se Se 0 15 - o o 0 9 o + o 0 12 - + o 0 8 o o o 1 13 o - o 1 8 o - o 1 14 o o o 1 9 + o o 2 11 o o - 2 14 o o o 2 13 o o o 2 10 + o o 3 12 - o o 3 15 - o o 3 10 o o + 3 11 o o o 4 14 o o o 4 11 o o o 4 8 o o o 4 15 o o o 5 9 o o o 5 10 o o o 5 15 - o o 5 14 o o o 6 10 o o o 6 12 - + - 6 9 o + o 6 13 o o o 7 8 o - o 7 13 o - + 7 11 o o o 7 12 o o o " + }, + { + "local_env": "P6/mmm\nSm (1a) [Si]1234[Sm]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Sm]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Sm]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Sm]12[Rh]2%10%11[Si]%12468[Rh]41%10[Sm]35[Rh]%11%124[Sm]792\nRh (3g) [Sm]1[Si]234[Sm][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Sm][Si]38([Rh]5[Rh]613)[Sm]2", + "composition": "Rh3Si2Sm", + "cif_symmetrized": "data_SmSi2Rh3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmSi2Rh3\n_chemical_formula_sum 'Sm1 Si2 Rh3'\n_cell_volume 99.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.0 1.0\n Rh Rh2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SmSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSi2Rh3\n_chemical_formula_sum 'Sm1 Si2 Rh3'\n_cell_volume 99.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.67 0.33 0.0 1.0\n Si Si2 1 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.5 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.0 0.5 1.0\n Rh Rh5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sm\nSi 1 3.2\nSi 2 3.2 1 60\nRh 3 2.4 2 49 1 90\nRh 2 2.4 4 69 1 -76\nRh 3 2.4 4 69 1 76", + "mbid": "mb-log-kvrh-02315", + "atom_sequences": "Sm Si Si Rh Rh Rh", + "atom_sequences_plusplus": "Sm Si Si Rh Rh Rh 5.57 5.57 3.69 90 90 120", + "crystal_text_llm": "5.6 5.6 3.7\n90 90 119\nSm\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "Sm Si Si Rh Rh Rh 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 1 5 + o - 1 5 + o o 2 5 o o - 2 5 o o o 2 3 o o - 2 3 o o o 2 4 o + - 2 4 o + o 3 4 o + o 3 4 o o o 3 5 o o o 3 5 + o o 4 5 o - o 4 5 + o o " + }, + { + "local_env": "P2_12_12_1\nF (4a) F[Te]F.F[Te]F.[F].[F]\nF (4a) F[Te]F.[F]\nF (4a) F[Te]F.[F]\nTe (4a) F[Te]F.[F].[F].[F]\nF (4a) F[Te]F.[F].[F].[F]", + "composition": "F16Te4", + "cif_symmetrized": "data_TeF4\n_symmetry_space_group_name_H-M P2_12_12_1\n_cell_length_a 5.58\n_cell_length_b 6.22\n_cell_length_c 9.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 19\n_chemical_formula_structural TeF4\n_chemical_formula_sum 'Te4 F16'\n_cell_volume 341.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 4 0.15 1.0 0.62 1.0\n F F1 4 0.06 0.29 0.75 1.0\n F F2 4 0.09 0.84 0.04 1.0\n F F3 4 0.14 0.04 0.28 1.0\n F F4 4 0.2 0.26 0.05 1.0\n", + "cif_p1": "data_TeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 6.22\n_cell_length_c 9.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeF4\n_chemical_formula_sum 'Te4 F16'\n_cell_volume 341.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.15 1.0 0.62 1.0\n Te Te1 1 0.35 0.0 0.12 1.0\n Te Te2 1 0.65 0.5 0.38 1.0\n Te Te3 1 0.85 0.5 0.88 1.0\n F F4 1 0.7 0.24 0.95 1.0\n F F5 1 0.09 0.84 0.04 1.0\n F F6 1 0.59 0.66 0.96 1.0\n F F7 1 0.44 0.71 0.25 1.0\n F F8 1 0.14 0.04 0.28 1.0\n F F9 1 0.36 0.96 0.78 1.0\n F F10 1 0.64 0.46 0.72 1.0\n F F11 1 0.41 0.16 0.54 1.0\n F F12 1 0.06 0.29 0.75 1.0\n F F13 1 0.86 0.54 0.22 1.0\n F F14 1 0.91 0.34 0.46 1.0\n F F15 1 0.3 0.74 0.55 1.0\n F F16 1 0.56 0.21 0.25 1.0\n F F17 1 0.8 0.76 0.45 1.0\n F F18 1 0.94 0.79 0.75 1.0\n F F19 1 0.2 0.26 0.05 1.0\n", + "zmatrix": "Te\nTe 1 8.0\nTe 2 4.3 1 31\nTe 3 5.0 1 68 2 -124\nF 4 1.9 3 106 1 103\nF 3 5.0 2 71 1 -55\nF 4 1.9 5 88 1 47\nF 3 2.2 6 12 1 -53\nF 2 1.9 3 74 8 -91\nF 1 1.9 7 22 4 -112\nF 4 1.9 7 85 5 87\nF 11 2.9 3 56 9 12\nF 12 2.9 11 72 5 73\nF 3 1.9 8 80 2 83\nF 3 1.9 14 85 12 59\nF 1 1.9 10 87 3 17\nF 2 2.2 3 11 14 65\nF 3 1.9 14 87 15 88\nF 4 2.2 11 78 7 -90\nF 2 1.9 9 87 17 -87", + "mbid": "mb-log-kvrh-02320", + "atom_sequences": "Te Te Te Te F F F F F F F F F F F F F F F F", + "atom_sequences_plusplus": "Te Te Te Te F F F F F F F F F F F F F F F F 5.58 6.22 9.83 90 90 90", + "crystal_text_llm": "5.6 6.2 9.8\n90 90 90\nTe\n0.15 1.00 0.62\nTe\n0.35 0.00 0.12\nTe\n0.65 0.50 0.38\nTe\n0.85 0.50 0.88\nF\n0.70 0.24 0.95\nF\n0.09 0.84 0.04\nF\n0.59 0.66 0.96\nF\n0.44 0.71 0.25\nF\n0.14 0.04 0.28\nF\n0.36 0.96 0.78\nF\n0.64 0.46 0.72\nF\n0.41 0.16 0.54\nF\n0.06 0.29 0.75\nF\n0.86 0.54 0.22\nF\n0.91 0.34 0.46\nF\n0.30 0.74 0.55\nF\n0.56 0.21 0.25\nF\n0.80 0.76 0.45\nF\n0.94 0.79 0.75\nF\n0.20 0.26 0.05", + "slices": "Te Te Te Te F F F F F F F F F F F F F F F F 0 18 - o o 0 12 o + o 0 15 o o o 0 9 o o o 0 11 o + o 1 5 o - o 1 19 o o o 1 8 o o o 1 7 o - o 1 16 o o o 2 16 o o o 2 7 o o o 2 14 o o o 2 13 o o o 2 17 o o o 3 10 o o o 3 4 o o o 3 6 o o o 3 12 + o o 3 18 o o o 7 8 o + o 7 13 o o o 8 16 o o o 9 12 o + o 9 18 - o o 10 12 + o o 10 18 o o o 13 16 o o o " + }, + { + "local_env": "P-3m1\nSn (1a) [N][Sn]([N])([N])[N].[N].[N]\nLi (2d) [Li]N([Li])[Li].[Li][N].[N].[N]\nN (2d) [Li][N]([Li])([Li])[Li].[Sn].[Sn].[Sn]", + "composition": "Li2N2Sn", + "cif_symmetrized": "data_Li2SnN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2SnN2\n_chemical_formula_sum 'Li2 Sn1 N2'\n_cell_volume 51.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.62 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Li2SnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SnN2\n_chemical_formula_sum 'Li2 Sn1 N2'\n_cell_volume 51.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.38 1.0\n Li Li1 1 0.33 0.67 0.62 1.0\n Sn Sn2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.77 1.0\n N N4 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Li\nLi 1 2.3\nSn 1 2.8 2 99\nN 2 2.1 1 59 3 144\nN 1 2.1 2 59 3 36", + "mbid": "mb-log-kvrh-02321", + "atom_sequences": "Li Li Sn N N", + "atom_sequences_plusplus": "Li Li Sn N N 3.3 3.3 5.51 90 90 120", + "crystal_text_llm": "3.3 3.3 5.5\n90 90 120\nLi\n0.67 0.33 0.38\nLi\n0.33 0.67 0.62\nSn\n0.00 0.00 0.00\nN\n0.67 0.33 0.77\nN\n0.33 0.67 0.23", + "slices": "Li Li Sn N N 0 4 o o o 0 4 o - o 0 4 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 3 o o o 1 3 - o o 1 3 o + o 1 3 o o o 1 4 o o o 2 4 - - o 2 4 o o o 2 4 o - o 2 3 - o - 2 3 - - - 2 3 o o - " + }, + { + "local_env": "Cm\nSi (1a) [Re]12[Si]3[Si]4562[Si]1[Re]125[Re]534[Re@]34[Si]6[Re@@]24[Si@@]153\nSi (1a) [Re]12[Si]3[Si]4562[Si]1[Re]125[Re]534[Re@]34[Si]6[Re@@]24[Si@@]153\nSi (1a) [Si]1[Re@]23[Re@]45[Si]6783[Re]31([Si]4)[Si][Re]126[Re]58([Si]73)[Si]1\nSi (1a) [Si]1[Re@]23[Re@]45[Si]6783[Re]31([Si][Re@]58[Re@]26[Si]73)[Si]4\nSi (1a) [Si]1[Re@]23[Si][Re@]45[Re@@]61[Re@]17[Si]2[Si]2461[Si]3[Re@@]572\nSi (1a) [Si]1[Re]234[Re]561[Si]1783[Si]2[Re@]2([Si]57)[Si][Re@]41[Re@]68[Si]2\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Si]2[Re@@]28[Si]69%10[Re@]72[Si]31\nRe (1a) [Si]1[Si]2[Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6.[Si].[Si]\nRe (1a) [Si]1[Si][Re]234([Si]1)[Si][Si][Si]4[Si]3[Si]2\nRe (1a) [Si]1[Si][Re]2345[Si]1[Si@]([Si]3)([Si]4)[Si]5[Si][Si]2\nSi (1a) [Si][Re]1([Si])[Re][Si@@]23[Si@@]41[Re@@]2([Re@@]34[Si])[Si]\nSi (1a) [Si][Re]1([Si])[Re][Si@@]23[Si@@]41[Re]12([Re]34([Si]1)[Si])[Si]\nRe (1a) [Si][Re]12([Si])([Si])[Si][Si]2[Si]1.[Si].[Si]\nSi (1a) [Si][Re]123[Re]45([Si@]62[Re]271[Si]1834[Si]7[Re]1[Si]8[Re@]562)[Si]\nSi (1a) [Si][Re]123[Si]4567[Re]82([Si]234[Re@@]31[Si]7[Re]5[Si]6[Re@@]823)[Si]\nRe (1a) [Si][Si@]12[Si][Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6\nRe (1a) [Si][Si]1[Si]234[Re]1([Si]2)([Si]3)([Si]4[Si])[Si]\nRe (1a) [Si][Si]1[Si]2[Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6\nRe (1a) [Si][Si][Re]123([Si][Si]1)[Si][Si]3([Si]2)([Si])[Si]", + "composition": "Re8Si14", + "cif_symmetrized": "data_Re4Si7\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 23.41\n_cell_length_b 3.14\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Re4Si7\n_chemical_formula_sum 'Re16 Si28'\n_cell_volume 615.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.0 0.0 0.98 1.0\n Re Re1 2 0.0 0.5 0.5 1.0\n Si Si2 2 0.04 0.0 0.27 1.0\n Si Si3 2 0.04 0.5 0.78 1.0\n Si Si4 2 0.08 0.5 0.07 1.0\n Si Si5 2 0.09 0.0 0.58 1.0\n Re Re6 2 0.12 0.5 0.36 1.0\n Re Re7 2 0.13 0.0 0.87 1.0\n Si Si8 2 0.17 0.0 0.17 1.0\n Si Si9 2 0.2 0.5 0.56 1.0\n Si Si10 2 0.21 0.5 0.94 1.0\n Re Re11 2 0.25 0.0 0.74 1.0\n Re Re12 2 0.25 0.5 0.24 1.0\n Si Si13 2 0.29 0.0 0.04 1.0\n Si Si14 2 0.3 0.5 0.52 1.0\n Si Si15 2 0.34 0.5 0.82 1.0\n Si Si16 2 0.34 0.0 0.32 1.0\n Re Re17 2 0.37 0.5 0.11 1.0\n Re Re18 2 0.38 0.0 0.62 1.0\n Si Si19 2 0.42 0.0 0.92 1.0\n Si Si20 2 0.44 0.5 0.33 1.0\n Si Si21 2 0.46 0.5 0.69 1.0\n", + "cif_p1": "data_Re4Si7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 8.37\n_cell_length_c 11.81\n_cell_angle_alpha 92.58\n_cell_angle_beta 97.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re4Si7\n_chemical_formula_sum 'Re8 Si14'\n_cell_volume 307.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.75 0.26 0.5 1.0\n Re Re1 1 0.13 0.89 0.26 1.0\n Re Re6 1 0.87 0.13 0.75 1.0\n Re Re8 1 0.5 0.5 0.99 1.0\n Re Re14 1 0.62 0.38 0.25 1.0\n Re Re15 1 0.38 0.64 0.76 1.0\n Re Re17 1 0.25 0.76 0.5 1.0\n Re Re18 1 1.0 0.02 1.0 1.0\n Si Si2 1 0.96 0.73 0.92 1.0\n Si Si3 1 0.58 0.08 0.16 1.0\n Si Si4 1 0.83 0.83 0.66 1.0\n Si Si5 1 0.04 0.31 0.08 1.0\n Si Si7 1 0.3 0.44 0.61 1.0\n Si Si9 1 0.46 0.22 0.91 1.0\n Si Si10 1 0.2 0.48 0.41 1.0\n Si Si11 1 0.71 0.96 0.42 1.0\n Si Si12 1 0.16 0.18 0.33 1.0\n Si Si13 1 0.91 0.42 0.81 1.0\n Si Si16 1 0.29 0.06 0.59 1.0\n Si Si19 1 0.06 0.67 0.12 1.0\n Si Si20 1 0.42 0.93 0.83 1.0\n Si Si21 1 0.66 0.68 0.32 1.0\n", + "zmatrix": "Re\nRe 1 6.3\nRe 1 3.2 2 138\nRe 3 4.5 1 109 2 0\nRe 1 3.1 2 43 3 180\nRe 4 3.1 3 73 1 -1\nRe 2 3.1 6 2 5 21\nRe 3 3.1 4 68 6 178\nSi 6 2.5 4 55 7 -130\nSi 5 2.7 1 92 3 0\nSi 7 2.5 6 50 9 2\nSi 5 2.5 10 61 1 -135\nSi 6 2.4 1 20 7 76\nSi 8 2.5 4 31 3 -48\nSi 13 2.4 5 25 7 45\nSi 7 2.5 2 53 11 1\nSi 5 2.5 1 53 15 -79\nSi 6 2.5 3 25 14 84\nSi 3 2.5 1 51 13 86\nSi 2 2.4 12 19 5 135\nSi 6 2.5 9 61 11 -67\nSi 2 2.5 15 39 5 -46", + "mbid": "mb-log-kvrh-02331", + "atom_sequences": "Re Re Re Re Re Re Re Re Si Si Si Si Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Re Re Re Re Re Re Re Re Si Si Si Si Si Si Si Si Si Si Si Si Si Si 3.14 8.37 11.81 92 97 90", + "crystal_text_llm": "3.1 8.4 11.8\n92 97 89\nRe\n0.75 0.26 0.50\nRe\n0.13 0.89 0.26\nRe\n0.87 0.13 0.75\nRe\n0.50 0.50 0.99\nRe\n0.62 0.38 0.25\nRe\n0.38 0.64 0.76\nRe\n0.25 0.76 0.50\nRe\n1.00 0.02 1.00\nSi\n0.96 0.73 0.92\nSi\n0.58 0.08 0.16\nSi\n0.83 0.83 0.66\nSi\n0.04 0.31 0.08\nSi\n0.30 0.44 0.61\nSi\n0.46 0.22 0.91\nSi\n0.20 0.48 0.41\nSi\n0.71 0.96 0.42\nSi\n0.16 0.18 0.33\nSi\n0.91 0.42 0.81\nSi\n0.29 0.06 0.59\nSi\n0.06 0.67 0.12\nSi\n0.42 0.93 0.83\nSi\n0.66 0.68 0.32", + "slices": "Re Re Re Re Re Re Re Re Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 16 o o o 0 16 + o o 0 15 o - o 0 18 o o o 0 18 + o o 0 14 o o o 0 14 + o o 0 12 o o o 0 12 + o o 1 19 o o o 1 21 - o o 1 21 o o o 1 9 - + o 1 9 o + o 1 15 - o o 1 15 o o o 1 16 o + o 2 18 o o o 2 18 + o o 2 10 o - o 2 20 o - o 2 20 + - o 2 13 o o o 2 13 + o o 2 17 o o o 3 13 o o o 3 17 - o o 3 17 o o o 3 11 o o + 3 11 + o + 3 8 - o o 3 8 o o o 3 19 o o + 3 19 + o + 4 11 o o o 4 11 + o o 4 9 o o o 4 16 o o o 4 16 + o o 4 14 o o o 4 14 + o o 4 21 o o o 5 12 o o o 5 17 - o o 5 17 o o o 5 10 - o o 5 10 o o o 5 8 - o o 5 8 o o o 5 20 o o o 6 14 o o o 6 21 - o o 6 21 o o o 6 15 - o o 6 15 o o o 6 10 - o o 6 10 o o o 6 18 o + o 7 20 o - o 7 20 + - o 7 8 o - o 7 13 o o o 7 13 + o o 7 9 o o + 7 9 + o + 7 11 + o + 8 17 o o o 8 20 o o o 8 20 + o o 8 19 + o + 9 11 o o o 9 11 + o o 9 16 o o o 9 16 + o o 10 18 o + o 10 18 + + o 10 20 o o o 10 20 + o o 11 13 - o - 11 13 o o - 11 19 o o o 12 17 - o o 12 17 o o o 12 14 o o o 13 20 o - o 13 17 - o o 13 17 o o o 14 16 o o o 14 21 - o o 14 21 o o o 15 21 o o o 15 16 o + o 15 16 + + o 15 18 o + o 15 18 + + o 19 21 - o o 19 21 o o o " + }, + { + "local_env": "P6_3/mmc\nB (2b) [W][B@]12B3[W]4[W]567B1[W@]16[B@]25[W@]31[W]47\nB (2d) [W][B@@]12B3[B@]45[W@]67[W@@]81[W@@]12[W]4[W]571[B@]368\nW (4f) B1=BB2[B]B([B]1)[W]1342[B][B]4([B]1)[B]3\nB (4f) [W]12[W]3[W]1B1[W]45B2[B]15B34", + "composition": "B8W4", + "cif_symmetrized": "data_B2W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 14.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural B2W\n_chemical_formula_sum 'B8 W4'\n_cell_volume 111.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.33 0.67 0.98 1.0\n B B1 2 0.0 0.0 0.25 1.0\n B B2 2 0.33 0.67 0.75 1.0\n W W3 4 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_B2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 14.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2W\n_chemical_formula_sum 'B8 W4'\n_cell_volume 111.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 1.0 0.75 1.0\n B B1 1 1.0 0.0 0.25 1.0\n B B2 1 0.67 0.33 0.25 1.0\n B B3 1 0.33 0.67 0.75 1.0\n B B4 1 0.67 0.33 0.48 1.0\n B B5 1 0.33 0.67 0.52 1.0\n B B6 1 0.33 0.67 0.98 1.0\n B B7 1 0.67 0.33 0.02 1.0\n W W8 1 0.67 0.33 0.63 1.0\n W W9 1 0.33 0.67 0.37 1.0\n W W10 1 0.33 0.67 0.13 1.0\n W W11 1 0.67 0.33 0.87 1.0\n", + "zmatrix": "B\nB 1 8.8\nB 2 1.7 1 53\nB 1 1.7 3 64 2 0\nB 3 3.2 2 90 4 0\nB 5 1.9 4 45 1 0\nB 4 3.2 1 90 6 -180\nB 3 3.2 2 90 5 180\nW 5 2.2 6 70 4 0\nW 6 2.2 5 70 3 0\nW 8 2.4 3 48 10 0\nW 7 2.4 4 48 9 0", + "mbid": "mb-log-kvrh-02332", + "atom_sequences": "B B B B B B B B W W W W", + "atom_sequences_plusplus": "B B B B B B B B W W W W 3.02 3.02 14.09 90 90 120", + "crystal_text_llm": "3.0 3.0 14.1\n90 90 120\nB\n0.00 1.00 0.75\nB\n1.00 0.00 0.25\nB\n0.67 0.33 0.25\nB\n0.33 0.67 0.75\nB\n0.67 0.33 0.48\nB\n0.33 0.67 0.52\nB\n0.33 0.67 0.98\nB\n0.67 0.33 0.02\nW\n0.67 0.33 0.63\nW\n0.33 0.67 0.37\nW\n0.33 0.67 0.13\nW\n0.67 0.33 0.87", + "slices": "B B B B B B B B W W W W 0 3 - o o 0 3 o + o 0 3 o o o 0 8 o + o 0 8 - o o 0 8 - + o 0 11 o + o 0 11 - o o 0 11 - + o 1 2 o o o 1 2 o - o 1 2 + o o 1 9 + - o 1 9 + o o 1 9 o - o 1 10 + - o 1 10 + o o 1 10 o - o 2 9 + o o 2 9 o - o 2 9 o o o 2 10 + o o 2 10 o - o 2 10 o o o 3 8 o o o 3 8 o + o 3 8 - o o 3 11 o o o 3 11 o + o 3 11 - o o 4 5 o o o 4 5 o - o 4 5 + o o 4 8 o o o 4 9 + o o 4 9 o - o 4 9 o o o 5 9 o o o 5 8 o o o 5 8 o + o 5 8 - o o 6 7 - o + 6 7 o + + 6 7 o o + 6 10 o o + 6 11 o o o 6 11 o + o 6 11 - o o 7 11 o o - 7 10 + o o 7 10 o - o 7 10 o o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Ti]345[Ga]6[Ti@]72[Ga]2[Ti@@]81[Ti@@]14[Ti@]45[Ti@]57[Ti@]76[Ga]3[Ti@@]31[Ga]8[Ti]245[Ga]73\nGa (2c) [Ti]12[Ti@]34[Ti]567[Ti@]82[Ti]29%10[Ti@]%111[Ti]13([Ti@]45[Ti]([Ti@@]2%111)[Ti@@]689)[Ga]7%10\nTi (2d) [Ti]1[Ga]2[Ti]3[Ti]4[Ga]5[Ti]1[Ti]125([Ga]34)[Ga]2[Ti]3[Ga]1[Ti]23", + "composition": "Ga2Ti4", + "cif_symmetrized": "data_Ti2Ga\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti2Ga\n_chemical_formula_sum 'Ti4 Ga2'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Ti Ti1 2 0.33 0.67 0.75 1.0\n Ga Ga2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ti2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Ga\n_chemical_formula_sum 'Ti4 Ga2'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.25 1.0\n Ti Ti1 1 0.33 0.67 0.75 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n Ga Ga4 1 0.67 0.33 0.75 1.0\n Ga Ga5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.8\nTi 1 3.0 2 92\nTi 3 2.7 1 62 2 -37\nGa 2 2.6 1 46 4 90\nGa 1 2.6 2 46 4 90", + "mbid": "mb-log-kvrh-02335", + "atom_sequences": "Ti Ti Ti Ti Ga Ga", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ga Ga 4.53 4.53 5.47 90 90 120", + "crystal_text_llm": "4.5 4.5 5.5\n90 90 120\nTi\n0.67 0.33 0.25\nTi\n0.33 0.67 0.75\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25", + "slices": "Ti Ti Ti Ti Ga Ga 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 5 o o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + + 1 2 o o + 1 2 + + + 1 5 o o o 1 5 o o + 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o - 2 4 - - - 2 4 o o - 2 3 o o - 2 3 o o o 3 5 - - o 3 5 o - o 3 5 o o o 3 4 - o o 3 4 - - o 3 4 o o o " + }, + { + "local_env": "Pna2_1\nTi (4a) [N][Ti]([N])([N])[N]\nZn (4a) [N][Zn]([N])([N])[N]\nN (4a) [Ti][N]([Zn])([Zn])[Ti]\nN (4a) [Ti][N]([Zn])([Zn])[Ti]", + "composition": "N8Ti4Zn4", + "cif_symmetrized": "data_TiZnN2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 5.7\n_cell_length_b 6.58\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural TiZnN2\n_chemical_formula_sum 'Ti4 Zn4 N8'\n_cell_volume 196.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.08 0.37 1.0 1.0\n Zn Zn1 4 0.09 0.88 1.0 1.0\n N N2 4 0.07 0.39 0.37 1.0\n N N3 4 0.09 0.86 0.39 1.0\n", + "cif_p1": "data_TiZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.7\n_cell_length_c 6.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZnN2\n_chemical_formula_sum 'Ti4 Zn4 N8'\n_cell_volume 196.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 0.08 0.37 1.0\n Ti Ti1 1 0.5 0.92 0.63 1.0\n Ti Ti2 1 0.5 0.42 0.87 1.0\n Ti Ti3 1 1.0 0.58 0.13 1.0\n Zn Zn4 1 1.0 0.09 0.88 1.0\n Zn Zn5 1 0.5 0.91 0.12 1.0\n Zn Zn6 1 0.5 0.41 0.38 1.0\n Zn Zn7 1 1.0 0.59 0.62 1.0\n N N8 1 0.37 0.07 0.39 1.0\n N N9 1 0.87 0.93 0.61 1.0\n N N10 1 0.87 0.43 0.89 1.0\n N N11 1 0.37 0.57 0.11 1.0\n N N12 1 0.39 0.09 0.86 1.0\n N N13 1 0.89 0.91 0.14 1.0\n N N14 1 0.89 0.41 0.36 1.0\n N N15 1 0.39 0.59 0.64 1.0\n", + "zmatrix": "Ti\nTi 1 5.7\nTi 2 3.3 1 54\nTi 1 3.3 2 54 3 -180\nZn 3 3.2 1 46 2 -135\nZn 4 3.2 2 46 1 135\nZn 1 3.2 4 60 3 36\nZn 2 3.2 7 59 3 71\nN 7 2.1 1 74 3 -88\nN 2 1.9 8 38 6 -87\nN 3 1.9 8 37 5 40\nN 7 2.1 6 37 4 -104\nN 3 1.9 9 55 11 -104\nN 4 1.9 6 38 10 -66\nN 4 1.9 1 32 8 -32\nN 3 1.9 2 32 7 -32", + "mbid": "mb-log-kvrh-02338", + "atom_sequences": "Ti Ti Ti Ti Zn Zn Zn Zn N N N N N N N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti Zn Zn Zn Zn N N N N N N N N 5.25 5.7 6.58 90 90 90", + "crystal_text_llm": "5.2 5.7 6.6\n90 90 90\nTi\n1.00 0.08 0.37\nTi\n0.50 0.92 0.63\nTi\n0.50 0.42 0.87\nTi\n1.00 0.58 0.13\nZn\n1.00 0.09 0.88\nZn\n0.50 0.91 0.12\nZn\n0.50 0.41 0.38\nZn\n1.00 0.59 0.62\nN\n0.37 0.07 0.39\nN\n0.87 0.93 0.61\nN\n0.87 0.43 0.89\nN\n0.37 0.57 0.11\nN\n0.39 0.09 0.86\nN\n0.89 0.91 0.14\nN\n0.89 0.41 0.36\nN\n0.39 0.59 0.64", + "slices": "Ti Ti Ti Ti Zn Zn Zn Zn N N N N N N N N 0 13 o - o 0 9 o - o 0 14 o o o 0 8 + o o 1 15 o o o 1 8 o + o 1 12 o + o 1 9 o o o 2 12 o o o 2 15 o o o 2 11 o o + 2 10 o o o 3 10 o o - 3 14 o o o 3 13 o o o 3 11 + o o 4 9 o - o 4 13 o - + 4 10 o o o 4 12 + o o 5 11 o o o 5 12 o + - 5 8 o + o 5 13 o o o 6 8 o o o 6 11 o o o 6 15 o o o 6 14 o o o 7 14 o o o 7 10 o o o 7 9 o o o 7 15 + o o " + }, + { + "local_env": "Pnma\nMn (4b) F[Mn](F)(F)(F)(F)F\nK (4c) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (4c) F[Mn][K].[K][Mn]\nF (8d) [K][Mn][K].F[Mn]", + "composition": "F12K4Mn4", + "cif_symmetrized": "data_KMnF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.01\n_cell_length_b 8.5\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KMnF3\n_chemical_formula_sum 'K4 Mn4 F12'\n_cell_volume 307.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.01 0.75 1.0 1.0\n Mn Mn1 4 0.0 0.0 0.5 1.0\n F F2 8 0.23 0.02 0.23 1.0\n F F3 4 0.0 0.25 0.54 1.0\n", + "cif_p1": "data_KMnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.03\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnF3\n_chemical_formula_sum 'K4 Mn4 F12'\n_cell_volume 307.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K12 1 0.99 0.0 0.75 1.0\n K K13 1 0.49 0.5 0.75 1.0\n K K14 1 0.51 0.5 0.25 1.0\n K K15 1 0.01 1.0 0.25 1.0\n Mn Mn16 1 0.0 0.5 0.0 1.0\n Mn Mn17 1 0.5 0.0 0.5 1.0\n Mn Mn18 1 0.5 0.0 0.0 1.0\n Mn Mn19 1 0.0 0.5 0.5 1.0\n F F0 1 0.73 0.27 0.52 1.0\n F F1 1 0.23 0.23 0.98 1.0\n F F2 1 0.77 0.77 0.48 1.0\n F F3 1 0.27 0.73 0.02 1.0\n F F4 1 0.27 0.73 0.48 1.0\n F F5 1 0.77 0.77 0.02 1.0\n F F6 1 0.23 0.23 0.52 1.0\n F F7 1 0.73 0.27 0.98 1.0\n F F8 1 0.5 0.96 0.75 1.0\n F F9 1 0.0 0.54 0.75 1.0\n F F10 1 1.0 0.46 0.25 1.0\n F F11 1 0.5 0.04 0.25 1.0\n", + "zmatrix": "K\nK 1 4.2\nK 2 4.3 1 89\nK 3 4.2 2 89 1 180\nMn 4 3.7 3 56 2 -133\nMn 1 3.6 2 55 3 -46\nMn 3 3.7 6 70 5 -60\nMn 2 3.6 4 36 3 -91\nF 6 2.1 2 49 1 -58\nF 2 2.9 6 87 8 89\nF 3 2.9 9 61 2 61\nF 5 2.1 3 48 4 58\nF 8 2.1 3 48 4 -58\nF 3 2.9 12 63 11 -65\nF 6 2.1 8 6 2 79\nF 2 2.8 1 44 10 50\nF 2 2.8 11 60 13 -76\nF 8 2.1 2 54 15 122\nF 3 2.9 11 62 14 62\nF 6 2.1 7 7 3 6", + "mbid": "mb-log-kvrh-02346", + "atom_sequences": "K K K K Mn Mn Mn Mn F F F F F F F F F F F F", + "atom_sequences_plusplus": "K K K K Mn Mn Mn Mn F F F F F F F F F F F F 6.01 6.03 8.5 90 90 90", + "crystal_text_llm": "6.0 6.0 8.5\n90 90 90\nK\n0.99 0.00 0.75\nK\n0.49 0.50 0.75\nK\n0.51 0.50 0.25\nK\n0.01 1.00 0.25\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.50 0.00 0.00\nMn\n0.00 0.50 0.50\nF\n0.73 0.27 0.52\nF\n0.23 0.23 0.98\nF\n0.77 0.77 0.48\nF\n0.27 0.73 0.02\nF\n0.27 0.73 0.48\nF\n0.77 0.77 0.02\nF\n0.23 0.23 0.52\nF\n0.73 0.27 0.98\nF\n0.50 0.96 0.75\nF\n0.00 0.54 0.75\nF\n1.00 0.46 0.25\nF\n0.50 0.04 0.25", + "slices": "K K K K Mn Mn Mn Mn F F F F F F F F F F F F 0 10 o - o 0 13 o - + 0 16 o - o 0 16 + - o 0 8 o o o 0 15 o o o 0 12 + - o 0 11 + - + 0 17 + - o 0 17 + o o 0 14 + o o 0 9 + o o 1 14 o o o 1 9 o o o 1 12 o o o 1 11 o o + 1 17 o o o 1 17 + o o 1 8 o o o 1 15 o o o 1 16 o - o 1 16 o o o 1 10 o o o 1 13 o o + 2 9 o o - 2 19 o o o 2 19 o + o 2 14 o o o 2 18 - o o 2 18 o o o 2 11 o o o 2 12 o o o 2 15 o o - 2 8 o o o 2 13 o o o 2 10 o o o 3 13 - o o 3 18 - o o 3 18 - + o 3 10 - o o 3 15 - + - 3 19 - + o 3 19 o + o 3 8 - + o 3 11 o o o 3 12 o o o 3 9 o + - 3 14 o + o 4 15 - o - 4 18 - o o 4 13 - o o 4 9 o o - 4 17 o o - 4 11 o o o 5 12 o - o 5 19 o o o 5 14 o o o 5 10 o - o 5 16 o - o 5 8 o o o 6 11 o - o 6 9 o o - 6 19 o o o 6 16 o - - 6 13 o - o 6 15 o o - 7 18 - o o 7 8 - o o 7 10 - o o 7 14 o o o 7 12 o o o 7 17 o o o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Tb@@]123[Cu]4567[Cu@]89[Cu]%10%11%121[Cu@@]14[Cu@@]45[Cu]5%13%147[Cu]7%15%163[Cu@]3([Cu]%17%18%192[Cu]2%20%12([Cu@]%101[Cu@]3%19%20)[Cu@]9%11[Cu@@]%182[Cu@]7%17[Cu@]%13%15[Cu@]685)[Cu@@]4%14%16\nCu (2c) [Cu]123[Cu]4567[Tb]89%102[Cu]2%11%121[Tb]1%1334[Cu]34%145[Cu]5%1568[Cu]6723[Cu]23%111[Cu]19%126[Cu]%105[Tb]%14%1531[Cu]%1342\nCu (3g) [Cu]12345[Cu]6789[Cu]%10%111[Tb]1%124[Tb]4%133[Cu]326[Tb]268[Tb]89%10[Cu]9%10%111[Cu]1%1157[Cu]5432[Cu]%12%1391[Cu]68%10%115", + "composition": "Cu5Tb", + "cif_symmetrized": "data_TbCu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbCu5\n_chemical_formula_sum 'Tb1 Cu5'\n_cell_volume 89.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TbCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCu5\n_chemical_formula_sum 'Tb1 Cu5'\n_cell_volume 89.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.5 1.0\n Cu Cu3 1 0.67 0.33 0.0 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Tb\nCu 1 3.2\nCu 1 3.2 2 84\nCu 2 2.5 1 59 3 -96\nCu 2 2.5 3 30 4 59\nCu 5 2.5 3 60 1 66", + "mbid": "mb-log-kvrh-02349", + "atom_sequences": "Tb Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Tb Cu Cu Cu Cu Cu 5.0 5.0 4.13 90 90 120", + "crystal_text_llm": "5.0 5.0 4.1\n90 90 120\nTb\n0.00 0.00 0.00\nCu\n0.50 0.00 0.50\nCu\n0.00 0.50 0.50\nCu\n0.67 0.33 0.00\nCu\n0.50 0.50 0.50\nCu\n0.33 0.67 0.00", + "slices": "Tb Cu Cu Cu Cu Cu 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 2 o o - 0 2 o o o 0 2 o - - 0 2 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 2 o - o 1 2 + o o 1 4 o o o 1 4 o - o 1 5 o - o 1 5 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 4 - o o 2 4 o o o 2 5 o o o 2 5 o o + 3 4 o o - 3 4 o o o 3 5 o o o 3 5 o - o 3 5 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P6_3/m\nCe (2c) Br[Ce](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[Ce](Br)(Br)Br.Br[Ce](Br)(Br)Br.Br[Ce]", + "composition": "Br6Ce2", + "cif_symmetrized": "data_CeBr3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 8.18\n_cell_length_b 8.18\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural CeBr3\n_chemical_formula_sum 'Ce2 Br6'\n_cell_volume 252.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.33 0.67 0.25 1.0\n Br Br1 6 0.09 0.39 0.75 1.0\n", + "cif_p1": "data_CeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.18\n_cell_length_b 8.18\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeBr3\n_chemical_formula_sum 'Ce2 Br6'\n_cell_volume 252.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.67 0.33 0.75 1.0\n Ce Ce1 1 0.33 0.67 0.25 1.0\n Br Br2 1 0.91 0.61 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.61 0.7 0.75 1.0\n Br Br5 1 0.39 0.3 0.25 1.0\n Br Br6 1 0.3 0.91 0.75 1.0\n Br Br7 1 0.7 0.09 0.25 1.0\n", + "zmatrix": "Ce\nCe 1 5.2\nBr 1 3.1 2 68\nBr 2 3.1 1 68 3 180\nBr 2 3.1 1 36 3 -86\nBr 1 3.1 2 36 5 -180\nBr 2 3.1 4 75 5 -78\nBr 1 3.1 3 75 6 78", + "mbid": "mb-log-kvrh-02350", + "atom_sequences": "Ce Ce Br Br Br Br Br Br", + "atom_sequences_plusplus": "Ce Ce Br Br Br Br Br Br 8.18 8.18 4.36 90 90 120", + "crystal_text_llm": "8.2 8.2 4.4\n90 90 120\nCe\n0.67 0.33 0.75\nCe\n0.33 0.67 0.25\nBr\n0.91 0.61 0.25\nBr\n0.09 0.39 0.75\nBr\n0.61 0.70 0.75\nBr\n0.39 0.30 0.25\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", + "slices": "Ce Ce Br Br Br Br Br Br 0 5 o o o 0 5 o o + 0 6 o - o 0 4 o o o 0 7 o o o 0 7 o o + 0 2 o o o 0 2 o o + 0 3 + o o 1 3 o o - 1 3 o o o 1 2 - o o 1 6 o o - 1 6 o o o 1 5 o o o 1 4 o o - 1 4 o o o 1 7 o + o 2 5 o o o 2 4 o o - 2 4 o o o 2 3 + o - 2 3 + o o 2 7 o o o 2 6 + o - 2 6 + o o 3 7 - o o 3 7 - o + 3 6 o o o 3 5 o o o 3 5 o o + 3 4 o o o 4 5 o o o 4 5 o o + 4 7 o + o 4 7 o + + 4 6 o o o 5 6 o - - 5 6 o - o 5 7 o o o 6 7 o + o 6 7 o + + " + }, + { + "local_env": "Cmcm\nPd (2b) [Pd]1[S]2[Pd][Pd]3[Pd]1[Pd]1423[S]2[Pd][Pd]4[Pd]1[Pd]2\nS (2c) [Pd]12[Pd]3S4562[Pd@@]21[Pd@]15[Pd@@]34[Pd@]621\nPd (4g) [Pd]12[Pd]3[Pd@@]41[S@]1[Pd]5674[S@]23[Pd@]25[Pd@]36[Pd]1[Pd@]723", + "composition": "Pd6S2", + "cif_symmetrized": "data_Pd3S\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.47\n_cell_length_b 5.43\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Pd3S\n_chemical_formula_sum 'Pd12 S4'\n_cell_volume 258.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 8 0.2 0.15 0.25 1.0\n Pd Pd1 4 0.0 0.5 0.0 1.0\n S S2 4 0.0 0.19 0.75 1.0\n", + "cif_p1": "data_Pd3S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd3S\n_chemical_formula_sum 'Pd6 S2'\n_cell_volume 129.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.15 0.54 0.75 1.0\n Pd Pd1 1 0.54 0.15 0.75 1.0\n Pd Pd2 1 1.0 0.0 0.0 1.0\n Pd Pd3 1 1.0 0.0 0.5 1.0\n Pd Pd4 1 0.46 0.85 0.25 1.0\n Pd Pd5 1 0.85 0.46 0.25 1.0\n S S6 1 0.31 0.31 0.25 1.0\n S S7 1 0.69 0.69 0.75 1.0\n", + "zmatrix": "Pd\nPd 1 2.9\nPd 2 5.4 1 115\nPd 2 2.9 3 30 1 -158\nPd 1 3.6 2 90 3 -18\nPd 3 2.9 4 57 5 11\nS 5 2.4 6 52 1 -62\nS 1 2.4 2 52 5 -62", + "mbid": "mb-log-kvrh-02356", + "atom_sequences": "Pd Pd Pd Pd Pd Pd S S", + "atom_sequences_plusplus": "Pd Pd Pd Pd Pd Pd S S 4.62 4.62 6.37 90 90 107", + "crystal_text_llm": "4.6 4.6 6.4\n90 90 107\nPd\n0.15 0.54 0.75\nPd\n0.54 0.15 0.75\nPd\n1.00 0.00 0.00\nPd\n1.00 0.00 0.50\nPd\n0.46 0.85 0.25\nPd\n0.85 0.46 0.25\nS\n0.31 0.31 0.25\nS\n0.69 0.69 0.75", + "slices": "Pd Pd Pd Pd Pd Pd S S 0 1 - o o 0 1 o o o 0 1 o + o 0 3 - + o 0 3 - o o 0 2 - + + 0 2 - o + 0 7 - o o 0 7 o o o 1 3 - o o 1 3 o o o 1 2 - o + 1 2 o o + 1 7 o o o 1 7 o - o 2 7 o - - 2 4 o - o 2 4 + - o 2 5 o o o 2 5 o - o 2 6 + o o 3 4 o - o 3 4 + - o 3 7 o - o 3 5 o o o 3 5 o - o 3 6 + o o 4 5 - o o 4 5 o o o 4 5 o + o 4 6 o + o 4 6 o o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "Fddd\nP (4f) [P][P][P]\nK (4g) [K]P1P=P[P](P=P1)([K])[K].[P][P].[P][P]\nK (4g) [P]P([K])[K].[P]P([K])[K].[P]P([K])[K].[P][P][K]\nP (8h) [P][P][P]", + "composition": "K8P12", + "cif_symmetrized": "data_K2P3\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 8.4\n_cell_length_b 14.95\n_cell_length_c 18.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural K2P3\n_chemical_formula_sum 'K32 P48'\n_cell_volume 2377.09\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 16 0.0 0.0 0.13 1.0\n K K1 16 0.0 0.0 0.36 1.0\n P P2 32 0.03 0.18 0.75 1.0\n P P3 16 0.0 0.14 0.5 1.0\n", + "cif_p1": "data_K2P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4\n_cell_length_b 8.57\n_cell_length_c 10.36\n_cell_angle_alpha 78.54\n_cell_angle_beta 66.07\n_cell_angle_gamma 60.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2P3\n_chemical_formula_sum 'K8 P12'\n_cell_volume 594.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.5 1.0\n K K1 1 0.5 0.25 1.0 1.0\n K K2 1 0.99 0.75 0.02 1.0\n K K3 1 0.26 0.75 0.48 1.0\n K K4 1 0.74 0.25 0.52 1.0\n K K5 1 0.5 0.75 0.0 1.0\n K K6 1 0.75 0.75 0.5 1.0\n K K7 1 0.01 0.25 0.98 1.0\n P P8 1 0.42 0.6 0.75 1.0\n P P9 1 0.02 0.96 0.25 1.0\n P P10 1 0.27 0.46 0.75 1.0\n P P11 1 0.17 0.1 0.25 1.0\n P P12 1 0.98 0.04 0.75 1.0\n P P13 1 0.28 0.9 0.75 1.0\n P P14 1 0.72 0.1 0.25 1.0\n P P15 1 0.73 0.54 0.25 1.0\n P P16 1 0.98 0.6 0.75 1.0\n P P17 1 0.58 0.4 0.25 1.0\n P P18 1 0.83 0.9 0.75 1.0\n P P19 1 0.02 0.4 0.25 1.0\n", + "zmatrix": "K\nK 1 6.3\nK 1 8.6 2 85\nK 1 4.3 3 40 2 71\nK 1 4.2 4 61 2 -48\nK 3 4.2 4 49 1 70\nK 4 4.2 5 61 3 -51\nK 2 4.2 1 45 5 180\nP 4 3.4 5 51 7 -65\nP 4 3.4 6 51 1 -98\nP 9 2.2 4 70 8 11\nP 1 3.5 10 90 4 -163\nP 5 3.4 2 51 9 131\nP 9 2.2 4 70 7 74\nP 5 3.3 1 53 12 1\nP 5 3.4 3 19 4 38\nP 7 3.5 9 83 13 -53\nP 16 2.2 15 30 5 -116\nP 17 2.2 7 73 14 -71\nP 12 2.2 1 70 18 -74", + "mbid": "mb-log-kvrh-02359", + "atom_sequences": "K K K K K K K K P P P P P P P P P P P P", + "atom_sequences_plusplus": "K K K K K K K K P P P P P P P P P P P P 8.4 8.57 10.36 78 66 60", + "crystal_text_llm": "8.4 8.6 10.4\n78 66 60\nK\n0.25 0.25 0.50\nK\n0.50 0.25 1.00\nK\n0.99 0.75 0.02\nK\n0.26 0.75 0.48\nK\n0.74 0.25 0.52\nK\n0.50 0.75 0.00\nK\n0.75 0.75 0.50\nK\n0.01 0.25 0.98\nP\n0.42 0.60 0.75\nP\n0.02 0.96 0.25\nP\n0.27 0.46 0.75\nP\n0.17 0.10 0.25\nP\n0.98 0.04 0.75\nP\n0.28 0.90 0.75\nP\n0.72 0.10 0.25\nP\n0.73 0.54 0.25\nP\n0.98 0.60 0.75\nP\n0.58 0.40 0.25\nP\n0.83 0.90 0.75\nP\n0.02 0.40 0.25", + "slices": "K K K K K K K K P P P P P P P P P P P P 0 11 o o o 0 13 o - o 0 12 - o o 0 19 o o o 0 4 - o o 0 4 o o o 0 16 - o o 0 14 o o o 0 17 o o o 0 10 o o o 1 11 o o + 1 10 o o o 1 7 o o o 1 7 + o o 1 19 o o + 1 12 o o o 1 18 o - o 1 14 o o + 1 8 o o o 1 17 o o + 2 16 o o - 2 19 + o o 2 15 o o o 2 18 o o - 2 14 o + o 2 10 + o - 2 8 + o - 2 13 + o - 2 12 o + - 2 9 + o o 2 5 + o o 2 5 o o o 3 10 o o o 3 16 - o o 3 9 o o o 3 12 - + o 3 18 - o o 3 17 o o o 3 15 o o o 3 8 o o o 3 11 o + o 3 13 o o o 3 6 o o o 3 6 - o o 4 14 o o o 4 18 o - o 4 17 o o o 4 10 o o o 4 8 o o o 4 11 + o o 4 9 + - o 4 12 o o o 4 19 + o o 4 15 o o o 5 8 o o - 5 17 o o o 5 13 o o - 5 11 o + o 5 9 o o o 5 16 o o - 5 15 o o o 5 18 o o - 6 15 o o o 6 8 o o o 6 13 o o o 6 19 + o o 6 16 o o o 6 9 + o o 6 14 o + o 6 18 o o o 7 12 - o o 7 9 o - + 7 14 - o + 7 17 - o + 7 15 - o + 7 13 o - o 7 11 o o + 7 10 o o o 7 16 - o o 7 19 o o + 8 10 o o o 8 13 o o o 9 14 - + o 9 11 o + o 10 16 - o o 11 19 o o o 12 18 o - o 12 13 + - o 14 17 o o o 15 17 o o o 15 19 + o o 16 18 o o o " + }, + { + "local_env": "Pm-3m\nY (1a) [In][Y]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Y]23[In][Y]451[In][Y]16([In]4)[In]5[Y]([In]2)([In]3)([In]1)[In]6", + "composition": "In3Y", + "cif_symmetrized": "data_YIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YIn3\n_chemical_formula_sum 'Y1 In3'\n_cell_volume 100.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YIn3\n_chemical_formula_sum 'Y1 In3'\n_cell_volume 100.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n In In3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Y\nIn 1 3.3\nIn 2 3.3 1 60\nIn 3 3.3 1 60 2 71", + "mbid": "mb-log-kvrh-02362", + "atom_sequences": "Y In In In", + "atom_sequences_plusplus": "Y In In In 4.65 4.65 4.65 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nY\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.50", + "slices": "Y In In In 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/c\nO (2e) [S]O[S]\nO (4f) O=S\nO (4f) O=S\nO (4f) O=S\nS (4f) [O]S(=O)(=O)[O]\nK (4f) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "K4O14S4", + "cif_symmetrized": "data_K2S2O7\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 12.68\n_cell_length_b 7.46\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural K2S2O7\n_chemical_formula_sum 'K8 S8 O28'\n_cell_volume 701.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.15 0.34 0.85 1.0\n S S1 8 0.1 0.19 0.36 1.0\n O O2 8 0.06 0.29 0.5 1.0\n O O3 8 0.15 0.3 0.22 1.0\n O O4 8 0.17 0.03 0.41 1.0\n O O5 4 0.0 0.08 0.25 1.0\n", + "cif_p1": "data_K2S2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 7.42\n_cell_angle_alpha 88.21\n_cell_angle_beta 88.21\n_cell_angle_gamma 60.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2S2O7\n_chemical_formula_sum 'K4 S4 O14'\n_cell_volume 350.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2 0.51 0.85 1.0\n K K1 1 0.51 0.2 0.35 1.0\n K K2 1 0.49 0.8 0.65 1.0\n K K3 1 0.8 0.49 0.15 1.0\n S S4 1 0.08 0.71 0.36 1.0\n S S5 1 0.29 0.92 0.14 1.0\n S S6 1 0.92 0.29 0.64 1.0\n S S7 1 0.71 0.08 0.86 1.0\n O O8 1 0.2 0.13 0.09 1.0\n O O9 1 0.87 0.8 0.41 1.0\n O O10 1 0.85 0.45 0.78 1.0\n O O11 1 0.55 0.15 0.72 1.0\n O O12 1 0.8 0.87 0.91 1.0\n O O13 1 0.65 0.23 0.0 1.0\n O O14 1 0.92 0.08 0.75 1.0\n O O15 1 0.77 0.35 0.5 1.0\n O O16 1 0.35 0.77 1.0 1.0\n O O17 1 0.45 0.85 0.28 1.0\n O O18 1 0.15 0.55 0.22 1.0\n O O19 1 0.08 0.92 0.25 1.0\n O O20 1 0.23 0.65 0.5 1.0\n O O21 1 0.13 0.2 0.59 1.0\n", + "zmatrix": "K\nK 1 4.4\nK 1 3.9 2 73\nK 2 3.9 3 58 1 -180\nS 2 3.6 1 58 3 -68\nS 5 3.0 4 46 3 89\nS 3 3.6 4 58 2 68\nS 7 3.0 1 46 2 -89\nO 2 3.3 5 81 6 -110\nO 3 3.2 4 48 7 94\nO 7 1.5 3 49 8 -84\nO 8 1.5 2 27 1 33\nO 11 3.1 3 67 10 75\nO 2 2.8 4 46 9 30\nO 8 1.7 7 28 12 126\nO 7 1.5 11 112 15 116\nO 3 2.8 1 46 11 -83\nO 6 1.5 3 27 4 -33\nO 5 1.5 2 49 9 -26\nO 6 1.7 5 28 18 -126\nO 5 1.5 19 112 20 -116\nO 12 3.1 2 67 1 57", + "mbid": "mb-log-kvrh-02382", + "atom_sequences": "K K K K S S S S O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K S S S S O O O O O O O O O O O O O O 7.36 7.36 7.42 88 88 60", + "crystal_text_llm": "7.4 7.4 7.4\n88 88 60\nK\n0.20 0.51 0.85\nK\n0.51 0.20 0.35\nK\n0.49 0.80 0.65\nK\n0.80 0.49 0.15\nS\n0.08 0.71 0.36\nS\n0.29 0.92 0.14\nS\n0.92 0.29 0.64\nS\n0.71 0.08 0.86\nO\n0.20 0.13 0.09\nO\n0.87 0.80 0.41\nO\n0.85 0.45 0.78\nO\n0.55 0.15 0.72\nO\n0.80 0.87 0.91\nO\n0.65 0.23 0.00\nO\n0.92 0.08 0.75\nO\n0.77 0.35 0.50\nO\n0.35 0.77 1.00\nO\n0.45 0.85 0.28\nO\n0.15 0.55 0.22\nO\n0.08 0.92 0.25\nO\n0.23 0.65 0.50\nO\n0.13 0.20 0.59", + "slices": "K K K K S S S S O O O O O O O O O O O O O O 0 21 o o o 0 10 - o o 0 8 o o + 0 18 o o + 0 12 - o o 0 11 o o o 0 13 o o + 0 20 o o o 0 16 o o o 1 8 o o o 1 17 o - o 1 21 o o o 1 18 o o o 1 20 o o o 1 11 o o o 1 9 o - o 1 13 o o o 1 15 o o o 2 20 o o o 2 16 o o o 2 21 o + o 2 17 o o o 2 15 o o o 2 10 o o o 2 9 o o o 2 11 o + o 2 12 o o o 3 13 o o o 3 15 o o o 3 16 o o - 3 17 o o o 3 8 + o o 3 10 o o - 3 12 o o - 3 18 + o o 3 9 o o o 4 18 o o o 4 9 - o o 4 20 o o o 4 19 o o o 5 16 o o - 5 19 o o o 5 17 o o o 5 8 o + o 6 14 o o o 6 15 o o o 6 21 + o o 6 10 o o o 7 12 o - o 7 11 o o o 7 14 o o o 7 13 o o + " + }, + { + "local_env": "I4/mmm\nEu (1a) [Eu]1[P@]23P4[Pd@]56[Pd@]78[P@]91P1[Pd@@]%10%11[Pd@@]2([Pd@]23P([Pd@@]1%112)P1[Pd@@]79[Pd@]451)P%10P68\nPd (2d) [Pd]123[Eu]456P783[Eu]394P4%106[Pd]6%115P5%122[Eu]2%131[Eu]165P5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nP (2e) [P]P123[Pd]4[Pd]2[Pd]1[Pd]34", + "composition": "EuP2Pd2", + "cif_symmetrized": "data_Eu(PPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 9.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Eu(PPd)2\n_chemical_formula_sum 'Eu2 P4 Pd4'\n_cell_volume 174.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.0 0.39 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Eu(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.77\n_cell_angle_alpha 111.31\n_cell_angle_beta 111.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(PPd)2\n_chemical_formula_sum 'Eu1 P2 Pd2'\n_cell_volume 87.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n P P1 1 0.39 0.39 0.78 1.0\n P P2 1 0.61 0.61 0.22 1.0\n Pd Pd3 1 0.75 0.25 0.5 1.0\n Pd Pd4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Eu\nP 1 3.8\nP 1 3.2 2 69\nPd 3 2.5 2 36 1 -90\nPd 2 2.5 3 36 4 -180", + "mbid": "mb-log-kvrh-02384", + "atom_sequences": "Eu P P Pd Pd", + "atom_sequences_plusplus": "Eu P P Pd Pd 4.19 4.19 5.77 111 111 90", + "crystal_text_llm": "4.2 4.2 5.8\n111 111 90\nEu\n0.00 0.00 0.00\nP\n0.39 0.39 0.78\nP\n0.61 0.61 0.22\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Eu P P Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nMn (1a) F[Mn](F)(F)(F)(F)F\nF (2c) F[Mn]([K])[K].[K][Mn][K]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Mn].[K]", + "composition": "F4K2Mn", + "cif_symmetrized": "data_K2MnF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 13.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K2MnF4\n_chemical_formula_sum 'K4 Mn2 F8'\n_cell_volume 243.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.35 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.16 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_K2MnF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 7.37\n_cell_angle_alpha 106.76\n_cell_angle_beta 106.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2MnF4\n_chemical_formula_sum 'K2 Mn1 F4'\n_cell_volume 121.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.35 0.35 0.71 1.0\n K K1 1 0.65 0.65 0.29 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n F F3 1 0.16 0.16 0.32 1.0\n F F4 1 0.84 0.84 0.68 1.0\n F F5 1 0.0 0.5 0.0 1.0\n F F6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "K\nK 1 4.1\nMn 2 3.6 1 76\nF 3 2.1 1 0 2 180\nF 2 2.6 1 47 4 180\nF 3 2.1 2 54 4 119\nF 3 2.1 2 54 6 123", + "mbid": "mb-log-kvrh-02388", + "atom_sequences": "K K Mn F F F F", + "atom_sequences_plusplus": "K K Mn F F F F 4.25 4.25 7.37 106 106 90", + "crystal_text_llm": "4.3 4.3 7.4\n106 106 90\nK\n0.35 0.35 0.71\nK\n0.65 0.65 0.29\nMn\n0.00 0.00 0.00\nF\n0.16 0.16 0.32\nF\n0.84 0.84 0.68\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00", + "slices": "K K Mn F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 5 o o o 1 5 + o o 1 6 o o o 1 6 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) P12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[P@]34[Y]489%10[P@]%112[Ni@]2%12[Ni@]%13%11[P@@]39[Ni@]3%13[Ni@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Y]P56([Y]2)[Ni]2784P41([Y]P8([Ni]32)([Y]4)[Ni]6)[Ni]57\nP (2e) [Y]1P234[Ni@@]56[Ni@@]72[Ni]283[Ni]345[Y]452[P@@]1([Y@@]784)[Y@]635", + "composition": "Ni2P2Y", + "cif_symmetrized": "data_Y(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(NiP)2\n_chemical_formula_sum 'Y2 Ni4 P4'\n_cell_volume 142.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Y(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.45\n_cell_angle_alpha 110.89\n_cell_angle_beta 110.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(NiP)2\n_chemical_formula_sum 'Y1 Ni2 P2'\n_cell_volume 71.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n P P3 1 0.38 0.38 0.75 1.0\n P P4 1 0.62 0.62 0.25 1.0\n", + "zmatrix": "Y\nNi 1 3.1\nNi 2 2.7 1 63\nP 2 2.3 3 53 1 -101\nP 3 2.3 2 53 1 -79", + "mbid": "mb-log-kvrh-02403", + "atom_sequences": "Y Ni Ni P P", + "atom_sequences_plusplus": "Y Ni Ni P P 3.89 3.89 5.45 110 110 90", + "crystal_text_llm": "3.9 3.9 5.4\n110 110 90\nY\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.38 0.38 0.75\nP\n0.62 0.62 0.25", + "slices": "Y Ni Ni P P 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "P-1\nS (2i) [P]S[Ti]\nS (2i) [P]S[Ti]\nS (2i) [P][S]\nS (2i) [P][S]([Ti])[Ti]\nTl (2i) [S].[S].[S].[S].[S].[S].[S].[S].[S].[Tl]\nP (2i) [S][P]([S])([S])[S]\nTi (2i) [S][Ti]([S])([S])([S])([S])[S]\nS (2i) [Ti]1[Ti]S1", + "composition": "P2S10Ti2Tl2", + "cif_symmetrized": "data_TiTlPS5\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.75\n_cell_length_b 7.12\n_cell_length_c 9.41\n_cell_angle_alpha 106.78\n_cell_angle_beta 99.72\n_cell_angle_gamma 91.61\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural TiTlPS5\n_chemical_formula_sum 'Ti2 Tl2 P2 S10'\n_cell_volume 424.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.5 0.72 1.0 1.0\n Tl Tl1 2 0.27 0.31 0.56 1.0\n P P2 2 0.28 0.89 0.73 1.0\n S S3 2 0.17 0.69 0.83 1.0\n S S4 2 0.18 0.16 0.83 1.0\n S S5 2 0.23 0.81 0.51 1.0\n S S6 2 0.35 0.54 0.13 1.0\n S S7 2 0.41 0.06 0.17 1.0\n", + "cif_p1": "data_TiTlPS5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75\n_cell_length_b 7.12\n_cell_length_c 9.41\n_cell_angle_alpha 106.78\n_cell_angle_beta 99.72\n_cell_angle_gamma 91.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlPS5\n_chemical_formula_sum 'Ti2 Tl2 P2 S10'\n_cell_volume 424.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.28 0.0 1.0\n Ti Ti1 1 0.5 0.72 1.0 1.0\n Tl Tl2 1 0.73 0.69 0.44 1.0\n Tl Tl3 1 0.27 0.31 0.56 1.0\n P P4 1 0.28 0.89 0.73 1.0\n P P5 1 0.72 0.11 0.27 1.0\n S S6 1 0.17 0.69 0.83 1.0\n S S7 1 0.35 0.54 0.13 1.0\n S S8 1 0.41 0.06 0.17 1.0\n S S9 1 0.59 0.94 0.83 1.0\n S S10 1 0.18 0.16 0.83 1.0\n S S11 1 0.77 0.19 0.49 1.0\n S S12 1 0.65 0.46 0.87 1.0\n S S13 1 0.23 0.81 0.51 1.0\n S S14 1 0.82 0.84 0.17 1.0\n S S15 1 0.83 0.31 0.17 1.0\n", + "zmatrix": "Ti\nTi 1 9.0\nTl 1 4.3 2 30\nTl 2 4.3 3 52 1 0\nP 2 3.2 4 62 3 60\nP 1 3.2 3 62 4 -60\nS 5 2.1 2 49 4 59\nS 1 2.3 3 53 6 138\nS 6 2.1 1 54 8 78\nS 5 2.1 2 54 7 -171\nS 4 3.2 7 71 2 75\nS 6 2.0 9 115 4 11\nS 2 2.3 4 53 10 -101\nS 5 2.0 7 114 10 125\nS 3 3.2 8 67 1 81\nS 6 2.1 1 49 9 -171", + "mbid": "mb-log-kvrh-02405", + "atom_sequences": "Ti Ti Tl Tl P P S S S S S S S S S S", + "atom_sequences_plusplus": "Ti Ti Tl Tl P P S S S S S S S S S S 6.75 7.12 9.41 106 99 91", + "crystal_text_llm": "6.7 7.1 9.4\n106 99 91\nTi\n0.50 0.28 0.00\nTi\n0.50 0.72 1.00\nTl\n0.73 0.69 0.44\nTl\n0.27 0.31 0.56\nP\n0.28 0.89 0.73\nP\n0.72 0.11 0.27\nS\n0.17 0.69 0.83\nS\n0.35 0.54 0.13\nS\n0.41 0.06 0.17\nS\n0.59 0.94 0.83\nS\n0.18 0.16 0.83\nS\n0.77 0.19 0.49\nS\n0.65 0.46 0.87\nS\n0.23 0.81 0.51\nS\n0.82 0.84 0.17\nS\n0.83 0.31 0.17", + "slices": "Ti Ti Tl Tl P P S S S S S S S S S S 0 10 o o - 0 8 o o o 0 7 o o o 0 9 o - - 0 12 o o - 0 15 o o o 1 6 o o o 1 7 o o + 1 8 o + + 1 12 o o o 1 9 o o o 1 14 o o + 2 7 o o o 2 5 o + o 2 5 o o o 2 13 o o o 2 13 + o o 2 9 o o o 2 15 o o o 2 11 o o o 2 11 o + o 2 14 o o o 3 10 o o o 3 13 o - o 3 13 o o o 3 11 - o o 3 11 o o o 3 6 o o o 3 4 o o o 3 4 o - o 3 8 o o o 3 12 o o o 4 13 o o o 4 6 o o o 4 10 o + o 4 9 o o o 5 8 o o o 5 14 o - o 5 15 o o o 5 11 o o o " + }, + { + "local_env": "C2/m\nAg (1a) [O][Ag]([O])([O])[O]\nNa (1c) [O][Na].[O].[O].[O].[O].[O]\nO (2i) [Ag]O[Ag].[Na][Na].[Na]", + "composition": "AgNaO2", + "cif_symmetrized": "data_NaAgO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.63\n_cell_length_b 3.05\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 120.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NaAgO2\n_chemical_formula_sum 'Na2 Ag2 O4'\n_cell_volume 110.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.5 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n O O2 4 0.07 0.5 0.24 1.0\n", + "cif_p1": "data_NaAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 6.44\n_cell_angle_alpha 61.31\n_cell_angle_beta 118.69\n_cell_angle_gamma 130.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAgO2\n_chemical_formula_sum 'Na1 Ag1 O2'\n_cell_volume 55.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.33 0.67 0.76 1.0\n O O3 1 0.67 0.33 0.24 1.0\n", + "zmatrix": "Na\nAg 1 3.6\nO 1 2.4 2 146\nO 2 2.1 1 42 3 180", + "mbid": "mb-log-kvrh-02423", + "atom_sequences": "Na Ag O O", + "atom_sequences_plusplus": "Na Ag O O 3.65 3.65 6.44 61 118 130", + "crystal_text_llm": "3.6 3.6 6.4\n61 118 130\nNa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.33 0.67 0.76\nO\n0.67 0.33 0.24", + "slices": "Na Ag O O 0 3 - o o 0 3 o + o 0 3 o o o 0 2 o o o 0 2 o - o 0 2 + o o 1 2 - - - 1 2 o o - 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pmn2_1\nS (2a) [In]S([In])([In])[In]\nS (2a) [In][S]([In])[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nIn (2a) [S].[S].[S].[S].[S].[S].[S].[S].[Br].[In]\nBr (2a) [S]/[In]=[In]\\S[In](Br)[S].[S][In]S/[In]=[In]\\[S].[In]\nIn (2a) [S][In]([S])[S].[In]\nIn (2a) [S][In]([S])[S].[In]\nIn (2a) [S][In]([S])[S].[S].[Br].[Br]\nIn (2a) [S][In]([S])[S].[S].[S].[S]", + "composition": "Br2In10S10", + "cif_symmetrized": "data_In5S5Br\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 4.0\n_cell_length_b 9.24\n_cell_length_c 15.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural In5S5Br\n_chemical_formula_sum 'In10 S10 Br2'\n_cell_volume 559.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.14 0.61 1.0\n In In1 2 0.0 0.39 0.03 1.0\n In In2 2 0.0 0.52 0.76 1.0\n In In3 2 0.0 0.81 0.8 1.0\n In In4 2 0.0 0.89 0.4 1.0\n S S5 2 0.0 0.03 0.25 1.0\n S S6 2 0.0 0.3 0.86 1.0\n S S7 2 0.0 0.57 0.16 1.0\n S S8 2 0.0 0.77 0.56 1.0\n S S9 2 0.0 0.94 0.95 1.0\n Br Br10 2 0.0 0.4 0.46 1.0\n", + "cif_p1": "data_In5S5Br\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 9.24\n_cell_length_c 15.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In5S5Br\n_chemical_formula_sum 'In10 S10 Br2'\n_cell_volume 559.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.89 0.4 1.0\n In In1 1 0.5 0.11 0.9 1.0\n In In2 1 0.5 0.61 0.53 1.0\n In In3 1 0.0 0.39 0.03 1.0\n In In4 1 0.5 0.19 0.3 1.0\n In In5 1 0.0 0.81 0.8 1.0\n In In6 1 0.5 0.48 0.26 1.0\n In In7 1 0.0 0.52 0.76 1.0\n In In8 1 0.5 0.86 0.11 1.0\n In In9 1 0.0 0.14 0.61 1.0\n S S12 1 0.5 0.7 0.36 1.0\n S S13 1 0.0 0.3 0.86 1.0\n S S14 1 0.5 0.43 0.66 1.0\n S S15 1 0.0 0.57 0.16 1.0\n S S16 1 0.0 0.77 0.56 1.0\n S S17 1 0.5 0.23 0.06 1.0\n S S18 1 0.5 0.06 0.45 1.0\n S S19 1 0.0 0.94 0.95 1.0\n S S20 1 0.0 0.03 0.25 1.0\n S S21 1 0.5 0.97 0.75 1.0\n Br Br10 1 0.0 0.4 0.46 1.0\n Br Br11 1 0.5 0.6 0.96 1.0\n", + "zmatrix": "In\nIn 1 10.6\nIn 1 3.8 2 24\nIn 1 7.3 3 87 2 -116\nIn 4 5.0 3 38 1 -171\nIn 3 5.0 1 86 2 -36\nIn 5 2.8 4 55 3 -25\nIn 6 2.8 3 55 2 -29\nIn 7 4.2 1 65 4 60\nIn 8 4.2 2 65 3 60\nS 7 2.6 3 36 1 34\nS 8 2.6 2 26 10 95\nS 8 2.6 3 38 10 56\nS 7 2.6 4 38 9 56\nS 3 2.6 1 45 6 17\nS 4 2.6 5 44 7 112\nS 5 2.6 10 31 13 99\nS 6 2.6 8 131 12 0\nS 5 2.6 17 91 16 51\nS 6 2.6 18 91 15 51\nBr 3 2.9 10 41 13 -170\nBr 6 3.7 12 49 8 -134", + "mbid": "mb-log-kvrh-02428", + "atom_sequences": "In In In In In In In In In In S S S S S S S S S S Br Br", + "atom_sequences_plusplus": "In In In In In In In In In In S S S S S S S S S S Br Br 4.0 9.24 15.14 90 90 90", + "crystal_text_llm": "4.0 9.2 15.1\n90 90 90\nIn\n0.00 0.89 0.40\nIn\n0.50 0.11 0.90\nIn\n0.50 0.61 0.53\nIn\n0.00 0.39 0.03\nIn\n0.50 0.19 0.30\nIn\n0.00 0.81 0.80\nIn\n0.50 0.48 0.26\nIn\n0.00 0.52 0.76\nIn\n0.50 0.86 0.11\nIn\n0.00 0.14 0.61\nS\n0.50 0.70 0.36\nS\n0.00 0.30 0.86\nS\n0.50 0.43 0.66\nS\n0.00 0.57 0.16\nS\n0.00 0.77 0.56\nS\n0.50 0.23 0.06\nS\n0.50 0.06 0.45\nS\n0.00 0.94 0.95\nS\n0.00 0.03 0.25\nS\n0.50 0.97 0.75\nBr\n0.00 0.40 0.46\nBr\n0.50 0.60 0.96", + "slices": "In In In In In In In In In In S S S S S S S S S S Br Br 0 10 - o o 0 10 o o o 0 16 - + o 0 16 o + o 0 14 o o o 0 18 o + o 0 9 o + o 1 17 o - o 1 17 + - o 1 11 o o o 1 11 + o o 1 19 o - o 1 15 o o + 1 8 o - + 2 20 o o o 2 20 + o o 2 14 o o o 2 14 + o o 2 12 o o o 2 10 o o o 3 15 - o o 3 15 o o o 3 21 - o - 3 21 o o - 3 11 o o - 3 13 o o o 4 18 o o o 4 18 + o o 4 16 o o o 4 6 o o o 4 20 + o o 4 20 o o o 5 19 - o o 5 19 o o o 5 7 o o o 5 17 o o o 5 21 o o o 5 21 - o o 6 13 o o o 6 13 + o o 6 10 o o o 6 20 + o o 6 20 o o o 7 12 - o o 7 12 o o o 7 11 o o o 7 21 o o o 7 21 - o o 8 13 o o o 8 13 + o o 8 17 o o - 8 17 + o - 8 18 o + o 8 18 + + o 8 21 o o - 8 15 o + o 9 16 - o o 9 16 o o o 9 19 - - o 9 19 o - o 9 12 - o o 9 12 o o o 9 14 o - o 9 20 o o o 10 20 + o o 10 20 o o o 11 21 o o o 11 21 - o o 12 20 + o o 12 20 o o o 13 21 o o - 13 21 - o - 14 20 o o o 15 21 o o - 16 20 + o o 16 20 o o o 17 21 o o o 17 21 - o o 20 20 + o o 21 21 + o o " + }, + { + "local_env": "P4/nmm\nN (2b) [Ti][N]([Ti])([Ti])[Ti]\nN (2c) N#[Ti]\nSr (2c) [N][Sr][N].[N].[N].[N]\nTi (2c) [N][Ti]([N])([N])([N])[N]", + "composition": "N4Sr2Ti2", + "cif_symmetrized": "data_SrTiN2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SrTiN2\n_chemical_formula_sum 'Sr2 Ti2 N4'\n_cell_volume 118.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.16 1.0\n Ti Ti1 2 0.0 0.5 0.59 1.0\n N N2 2 0.0 0.0 0.5 1.0\n N N3 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_SrTiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiN2\n_chemical_formula_sum 'Sr2 Ti2 N4'\n_cell_volume 118.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.75 0.16 1.0\n Sr Sr7 1 0.25 0.25 0.84 1.0\n Ti Ti4 1 0.25 0.25 0.41 1.0\n Ti Ti5 1 0.75 0.75 0.59 1.0\n N N0 1 0.75 0.75 0.82 1.0\n N N1 1 0.25 0.25 0.18 1.0\n N N2 1 0.75 0.25 0.5 1.0\n N N3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 5.9\nTi 2 3.3 1 28\nTi 3 3.1 1 61 2 0\nN 4 1.8 2 55 3 180\nN 3 1.8 1 55 4 180\nN 3 2.1 4 42 5 -90\nN 3 2.1 4 42 7 180", + "mbid": "mb-log-kvrh-02429", + "atom_sequences": "Sr Sr Ti Ti N N N N", + "atom_sequences_plusplus": "Sr Sr Ti Ti N N N N 3.9 3.9 7.76 90 90 90", + "crystal_text_llm": "3.9 3.9 7.8\n90 90 90\nSr\n0.75 0.75 0.16\nSr\n0.25 0.25 0.84\nTi\n0.25 0.25 0.41\nTi\n0.75 0.75 0.59\nN\n0.75 0.75 0.82\nN\n0.25 0.25 0.18\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", + "slices": "Sr Sr Ti Ti N N N N 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 7 o o o 0 7 + o o 0 6 o o o 0 6 o + o 0 4 o o - 0 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 1 2 o o o 1 5 o o + 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 2 5 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 3 4 o o o " + }, + { + "local_env": "Cmcm\nN (4a) [Hf]1[Hf]2[Hf]3[N]42[Hf]1[Hf]4[Hf]3\nHf (4c) [N][Hf]([Zn])([Zn])[N]\nZn (4c) [Zn]12[Hf]3456[Hf]7891[Zn]1%10%114[Hf]4%122[Hf]25[Hf]5%1331[Hf]67[Hf]18%105[Hf]94[Hf]%11%122[Zn]%131\nHf (8f) [N][Hf]([Zn])([Zn])([Zn])[N]", + "composition": "Hf12N4Zn4", + "cif_symmetrized": "data_Hf3ZnN\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.32\n_cell_length_b 11.29\n_cell_length_c 8.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Hf3ZnN\n_chemical_formula_sum 'Hf12 Zn4 N4'\n_cell_volume 330.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 8 0.0 0.37 0.55 1.0\n Hf Hf1 4 0.0 0.05 0.75 1.0\n Zn Zn2 4 0.0 0.25 0.25 1.0\n N N3 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf3ZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 11.29\n_cell_length_c 8.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3ZnN\n_chemical_formula_sum 'Hf12 Zn4 N4'\n_cell_volume 330.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.87 0.95 1.0\n Hf Hf1 1 0.0 0.63 0.45 1.0\n Hf Hf2 1 0.0 0.63 0.05 1.0\n Hf Hf3 1 0.5 0.87 0.55 1.0\n Hf Hf4 1 0.5 0.55 0.75 1.0\n Hf Hf5 1 0.0 0.95 0.25 1.0\n Hf Hf6 1 0.0 0.37 0.95 1.0\n Hf Hf7 1 0.5 0.13 0.45 1.0\n Hf Hf8 1 0.5 0.13 0.05 1.0\n Hf Hf9 1 0.0 0.37 0.55 1.0\n Hf Hf10 1 0.0 0.05 0.75 1.0\n Hf Hf11 1 0.5 0.45 0.25 1.0\n Zn Zn12 1 0.0 0.75 0.75 1.0\n Zn Zn13 1 0.5 0.75 0.25 1.0\n Zn Zn14 1 0.5 0.25 0.75 1.0\n Zn Zn15 1 0.0 0.25 0.25 1.0\n N N16 1 0.5 0.5 0.0 1.0\n N N17 1 0.5 0.5 0.5 1.0\n N N18 1 0.0 0.0 0.0 1.0\n N N19 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 5.5\nHf 2 3.6 1 144\nHf 2 3.3 1 40 3 0\nHf 2 3.2 1 48 4 128\nHf 4 3.2 2 78 3 37\nHf 5 3.1 2 112 1 112\nHf 5 5.4 7 75 2 -75\nHf 8 3.6 3 58 2 180\nHf 2 3.0 5 60 8 25\nHf 8 3.2 10 78 7 37\nHf 2 3.1 3 55 10 40\nZn 5 2.8 1 44 4 -59\nZn 6 2.8 2 44 3 -59\nZn 11 2.8 10 44 7 -59\nZn 12 2.8 9 44 8 -59\nN 3 2.2 12 46 14 112\nN 2 2.2 10 48 5 54\nN 9 2.2 16 90 8 103\nN 8 2.2 11 44 16 -67", + "mbid": "mb-log-kvrh-02446", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Zn Zn N N N N", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Zn Zn N N N N 3.32 11.29 8.83 90 90 90", + "crystal_text_llm": "3.3 11.3 8.8\n90 90 90\nHf\n0.50 0.87 0.95\nHf\n0.00 0.63 0.45\nHf\n0.00 0.63 0.05\nHf\n0.50 0.87 0.55\nHf\n0.50 0.55 0.75\nHf\n0.00 0.95 0.25\nHf\n0.00 0.37 0.95\nHf\n0.50 0.13 0.45\nHf\n0.50 0.13 0.05\nHf\n0.00 0.37 0.55\nHf\n0.00 0.05 0.75\nHf\n0.50 0.45 0.25\nZn\n0.00 0.75 0.75\nZn\n0.50 0.75 0.25\nZn\n0.50 0.25 0.75\nZn\n0.00 0.25 0.25\nN\n0.50 0.50 0.00\nN\n0.50 0.50 0.50\nN\n0.00 0.00 0.00\nN\n0.00 0.00 0.50", + "slices": "Hf Hf Hf Hf Hf Hf N N Zn Zn 0 6 o + + 0 6 + + + 0 8 o o o 0 8 - o o 0 9 o o + 1 7 o o o 1 7 + o o 1 8 o o o 1 9 + o o 1 9 o o o 2 6 o o o 2 6 + o o 2 8 o o - 2 9 + o o 2 9 o o o 3 7 o + o 3 7 + + o 3 8 o o o 3 8 - o o 3 9 o o o 4 7 o o o 4 6 o o + 4 8 o o o 4 8 - o o 4 8 - - o 5 6 + + o 5 7 + + o 5 9 + o o 5 9 + + o 5 9 o o o 8 8 + o o 9 9 + o o " + }, + { + "local_env": "Pm-3m\nRh (1b) [Pt]1234[Pt]567[Pt@]83[Pt@@]39[Pt@]%102[Pt@@]21[Pt@@]16[Pt]6%117[Rh]7%1245[Pt]43%10[Pt@@]21[Pt]%11%124[Pt]8967\nPt (3d) [Pt]12345[Rh]678[Pt]9%101[Pt]1%114[Rh]4%125[Pt]5%132[Rh]23([Pt@]65[Pt@]37[Rh@]%101[Pt@@]4%133)[Pt@@]89[Pt@@]%11%122", + "composition": "Pt3Rh", + "cif_symmetrized": "data_Pt3Rh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt3 Rh1'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 3 0.0 0.0 0.5 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Pt3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt3 Rh1'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 1.0 0.5 0.5 1.0\n Pt Pt1 1 0.5 0.0 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.0 1.0 1.0 1.0\n", + "zmatrix": "Pt\nPt 1 2.8\nPt 2 2.8 1 60\nRh 3 4.8 2 73 1 -80", + "mbid": "mb-log-kvrh-02450", + "atom_sequences": "Pt Pt Pt Rh", + "atom_sequences_plusplus": "Pt Pt Pt Rh 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 89 90\nPt\n1.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nRh\n0.00 1.00 1.00", + "slices": "Pt Pt Pt Rh 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 + o - 0 3 + o o 0 3 + - - 0 3 + - o 1 3 o - - 1 3 o - o 1 3 + - - 1 3 + - o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 o - + 2 3 o - - 2 3 o o - 2 3 + - - 2 3 + o - " + }, + { + "local_env": "P4/nmm\nN (2b) [Hf][N]([Hf])([Hf])[Hf]\nN (2c) N#[Hf]\nBa (2c) [N][Ba][N].[N].[N].[N]\nHf (2c) [N][Hf]([N])([N])([N])[N]", + "composition": "Ba2Hf2N4", + "cif_symmetrized": "data_BaHfN2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BaHfN2\n_chemical_formula_sum 'Ba2 Hf2 N4'\n_cell_volume 146.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.15 1.0\n Hf Hf1 2 0.0 0.5 0.58 1.0\n N N2 2 0.0 0.0 0.5 1.0\n N N3 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_BaHfN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfN2\n_chemical_formula_sum 'Ba2 Hf2 N4'\n_cell_volume 146.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.75 0.75 0.15 1.0\n Ba Ba5 1 0.25 0.25 0.85 1.0\n Hf Hf6 1 0.25 0.25 0.42 1.0\n Hf Hf7 1 0.75 0.75 0.58 1.0\n N N0 1 0.75 0.75 0.82 1.0\n N N1 1 0.25 0.25 0.18 1.0\n N N2 1 0.75 0.25 0.5 1.0\n N N3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 6.6\nHf 2 3.7 1 26\nHf 3 3.3 1 63 2 0\nN 4 2.0 2 53 3 180\nN 3 2.0 1 53 4 180\nN 3 2.2 4 42 6 90\nN 3 2.2 4 42 7 -180", + "mbid": "mb-log-kvrh-02461", + "atom_sequences": "Ba Ba Hf Hf N N N N", + "atom_sequences_plusplus": "Ba Ba Hf Hf N N N N 4.15 4.15 8.48 90 90 90", + "crystal_text_llm": "4.2 4.2 8.5\n90 90 90\nBa\n0.75 0.75 0.15\nBa\n0.25 0.25 0.85\nHf\n0.25 0.25 0.42\nHf\n0.75 0.75 0.58\nN\n0.75 0.75 0.82\nN\n0.25 0.25 0.18\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", + "slices": "Ba Ba Hf Hf N N N N 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o - 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 5 o o + 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 2 5 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [H].[H].[H].[H].[CaH2]\nH (2c) [Ca].[CaH]\nH (2e) [Cs].[CaH]\nCs (2e) [H].[H].[H].[H].[H].[H].[H].[H].[CsH]", + "composition": "CaCs2H4", + "cif_symmetrized": "data_Cs2CaH4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 15.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2CaH4\n_chemical_formula_sum 'Cs4 Ca2 H8'\n_cell_volume 333.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.35 1.0\n Ca Ca1 2 0.0 0.0 0.0 1.0\n H H2 4 0.0 0.0 0.15 1.0\n H H3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2CaH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.45\n_cell_length_b 8.45\n_cell_length_c 8.45\n_cell_angle_alpha 148.23\n_cell_angle_beta 148.23\n_cell_angle_gamma 45.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaH4\n_chemical_formula_sum 'Cs2 Ca1 H4'\n_cell_volume 166.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.65 0.65 0.0 1.0\n Cs Cs1 1 0.35 0.35 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n H H3 1 0.85 0.85 0.0 1.0\n H H4 1 0.15 0.15 0.0 1.0\n H H5 1 0.0 0.5 0.5 1.0\n H H6 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nCs 1 4.6\nCa 2 5.5 1 180\nH 1 3.2 2 180 3 90\nH 3 2.3 2 0 1 -90\nH 3 2.3 5 90 2 28\nH 3 2.3 6 90 5 90", + "mbid": "mb-log-kvrh-02474", + "atom_sequences": "Cs Cs Ca H H H H", + "atom_sequences_plusplus": "Cs Cs Ca H H H H 8.45 8.45 8.45 148 148 45", + "crystal_text_llm": "8.4 8.4 8.4\n148 148 45\nCs\n0.65 0.65 0.00\nCs\n0.35 0.35 0.00\nCa\n0.00 0.00 0.00\nH\n0.85 0.85 0.00\nH\n0.15 0.15 0.00\nH\n0.00 0.50 0.50\nH\n0.50 0.00 0.50", + "slices": "Cs Cs Ca H H H H 0 4 o o - 0 4 o + o 0 4 + o o 0 4 + + + 0 6 o o - 0 6 o + o 0 5 o o - 0 5 + o o 0 3 o o o 1 3 - - - 1 3 - o o 1 3 o - o 1 3 o o + 1 4 o o o 1 5 o o - 1 5 + o o 1 6 o o - 1 6 o + o 2 3 - - o 2 6 - o - 2 6 o o o 2 5 o o o 2 5 o - - 2 4 o o o " + }, + { + "local_env": "P6_3mc\nSn (2a) [K][Sn]([Sb])([Sb])[Sb].[K].[K]\nK (2b) [K][Sb]([K])[K].[K][Sb][K].[K][Sb][K].[Sn].[Sn].[Sn]\nSb (2b) [Sn][Sb]([Sn])[Sn].[K][K].[K]", + "composition": "K2Sb2Sn2", + "cif_symmetrized": "data_KSnSb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 13.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural KSnSb\n_chemical_formula_sum 'K2 Sn2 Sb2'\n_cell_volume 227.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 1.0 1.0\n Sn Sn1 2 0.0 0.0 0.3 1.0\n Sb Sb2 2 0.33 0.67 0.69 1.0\n", + "cif_p1": "data_KSnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 13.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSnSb\n_chemical_formula_sum 'K2 Sn2 Sb2'\n_cell_volume 227.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33 0.67 1.0 1.0\n K K1 1 0.67 0.33 0.5 1.0\n Sn Sn2 1 0.0 0.0 0.3 1.0\n Sn Sn3 1 0.0 0.0 0.8 1.0\n Sb Sb4 1 0.33 0.67 0.69 1.0\n Sb Sb5 1 0.67 0.33 0.19 1.0\n", + "zmatrix": "K\nK 1 7.1\nSn 2 3.7 1 123\nSn 1 3.7 2 37 3 50\nSb 4 2.9 2 50 1 41\nSb 3 2.9 2 76 5 140", + "mbid": "mb-log-kvrh-02476", + "atom_sequences": "K K Sn Sn Sb Sb", + "atom_sequences_plusplus": "K K Sn Sn Sb Sb 4.45 4.45 13.3 90 90 120", + "crystal_text_llm": "4.4 4.4 13.3\n90 90 120\nK\n0.33 0.67 1.00\nK\n0.67 0.33 0.50\nSn\n0.00 0.00 0.30\nSn\n0.00 0.00 0.80\nSb\n0.33 0.67 0.69\nSb\n0.67 0.33 0.19", + "slices": "K K Sn Sn Sb Sb 0 5 - o + 0 5 o o + 0 5 o + + 0 0 + + o 0 0 o + o 0 0 + o o 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 1 2 o o o 1 2 + o o 1 2 + + o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P6_3/m\nNd (2c) [O][Nd]([O])([O])([O])([O])[O].[O].[O].[O]\nH (6h) [OH]\nO (6h) [OH]", + "composition": "H6Nd2O6", + "cif_symmetrized": "data_Nd(HO)3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Nd(HO)3\n_chemical_formula_sum 'Nd2 H6 O6'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.33 0.67 0.25 1.0\n H H1 6 0.13 0.27 0.75 1.0\n O O2 6 0.08 0.39 0.75 1.0\n", + "cif_p1": "data_Nd(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(HO)3\n_chemical_formula_sum 'Nd2 H6 O6'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.33 0.67 0.25 1.0\n Nd Nd1 1 0.67 0.33 0.75 1.0\n H H2 1 0.87 0.73 0.25 1.0\n H H3 1 0.86 0.13 0.25 1.0\n H H4 1 0.27 0.14 0.25 1.0\n H H5 1 0.13 0.27 0.75 1.0\n H H6 1 0.14 0.87 0.75 1.0\n H H7 1 0.73 0.86 0.75 1.0\n O O8 1 0.92 0.61 0.25 1.0\n O O9 1 0.69 0.08 0.25 1.0\n O O10 1 0.39 0.31 0.25 1.0\n O O11 1 0.08 0.39 0.75 1.0\n O O12 1 0.31 0.92 0.75 1.0\n O O13 1 0.61 0.69 0.75 1.0\n", + "zmatrix": "Nd\nNd 1 4.2\nH 2 2.9 1 52\nH 2 2.9 3 83 1 127\nH 2 2.9 1 50 4 -57\nH 5 2.4 1 60 2 76\nH 1 2.9 6 83 5 174\nH 3 2.4 1 58 2 -74\nO 3 1.0 2 59 4 -18\nO 4 1.0 2 59 5 -18\nO 5 1.0 6 81 1 34\nO 6 1.0 1 59 7 18\nO 7 1.0 1 59 8 18\nO 8 1.0 3 81 2 -34", + "mbid": "mb-log-kvrh-02485", + "atom_sequences": "Nd Nd H H H H H H O O O O O O", + "atom_sequences_plusplus": "Nd Nd H H H H H H O O O O O O 6.51 6.51 3.75 90 90 120", + "crystal_text_llm": "6.5 6.5 3.8\n90 90 120\nNd\n0.33 0.67 0.25\nNd\n0.67 0.33 0.75\nH\n0.87 0.73 0.25\nH\n0.86 0.13 0.25\nH\n0.27 0.14 0.25\nH\n0.13 0.27 0.75\nH\n0.14 0.87 0.75\nH\n0.73 0.86 0.75\nO\n0.92 0.61 0.25\nO\n0.69 0.08 0.25\nO\n0.39 0.31 0.25\nO\n0.08 0.39 0.75\nO\n0.31 0.92 0.75\nO\n0.61 0.69 0.75", + "slices": "Nd Nd H H H H H H O O O O O O 0 11 o o - 0 11 o o o 0 5 o o - 0 5 o o o 0 8 - o o 0 12 o o - 0 12 o o o 0 6 o o - 0 6 o o o 0 10 o o o 0 13 o o - 0 13 o o o 0 7 o o - 0 7 o o o 0 9 o + o 1 10 o o o 1 10 o o + 1 4 o o o 1 4 o o + 1 12 o - o 1 13 o o o 1 9 o o o 1 9 o o + 1 3 o o o 1 3 o o + 1 8 o o o 1 8 o o + 1 2 o o o 1 2 o o + 1 11 + o o 2 8 o o o 3 9 o o o 4 10 o o o 5 11 o o o 6 12 o o o 7 13 o o o " + }, + { + "local_env": "Pnma\nSe (4c) [Dy][Cu]1[Se][Dy]1.[Pb].[Pb]\nPb (4c) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Pb]\nSe (4c) [Se]1[Cu]2[Dy]1[Dy]2.[Pb].[Pb].[Pb]\nSe (4c) [Se]1[Cu]2[Dy][Cu]1[Dy]2.[Pb].[Pb]\nCu (4c) [Se][Cu]([Se])([Se])[Se]\nDy (4c) [Se][Dy]1([Se])([Se])[Se][Cu][Se][Cu][Se]1", + "composition": "Cu4Dy4Pb4Se12", + "cif_symmetrized": "data_DyCuPbSe3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.61\n_cell_length_b 4.06\n_cell_length_c 13.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyCuPbSe3\n_chemical_formula_sum 'Dy4 Cu4 Pb4 Se12'\n_cell_volume 587.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.01 0.25 0.76 1.0\n Cu Cu1 4 0.24 0.25 0.28 1.0\n Pb Pb2 4 0.23 0.75 0.5 1.0\n Se Se3 4 0.05 0.25 0.38 1.0\n Se Se4 4 0.08 0.75 0.89 1.0\n Se Se5 4 0.24 0.75 0.17 1.0\n", + "cif_p1": "data_DyCuPbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 10.61\n_cell_length_c 13.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCuPbSe3\n_chemical_formula_sum 'Dy4 Cu4 Pb4 Se12'\n_cell_volume 587.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.25 0.01 0.24 1.0\n Dy Dy1 1 0.75 0.49 0.74 1.0\n Dy Dy2 1 0.75 0.99 0.76 1.0\n Dy Dy3 1 0.25 0.51 0.26 1.0\n Cu Cu4 1 0.25 0.24 0.72 1.0\n Cu Cu5 1 0.75 0.76 0.28 1.0\n Cu Cu6 1 0.75 0.26 0.22 1.0\n Cu Cu7 1 0.25 0.74 0.78 1.0\n Pb Pb8 1 0.75 0.73 1.0 1.0\n Pb Pb9 1 0.25 0.77 0.5 1.0\n Pb Pb10 1 0.25 0.27 0.0 1.0\n Pb Pb11 1 0.75 0.23 0.5 1.0\n Se Se12 1 0.75 0.74 0.67 1.0\n Se Se13 1 0.25 0.05 0.62 1.0\n Se Se14 1 0.75 0.45 0.12 1.0\n Se Se15 1 0.75 0.24 0.83 1.0\n Se Se16 1 0.75 0.58 0.39 1.0\n Se Se17 1 0.25 0.42 0.61 1.0\n Se Se18 1 0.75 0.95 0.38 1.0\n Se Se19 1 0.25 0.92 0.89 1.0\n Se Se20 1 0.25 0.55 0.88 1.0\n Se Se21 1 0.25 0.76 0.17 1.0\n Se Se22 1 0.25 0.26 0.33 1.0\n Se Se23 1 0.75 0.08 0.11 1.0\n", + "zmatrix": "Dy\nDy 1 8.7\nDy 2 5.3 1 127\nDy 1 5.3 2 53 3 0\nCu 2 3.3 4 77 1 -36\nCu 4 3.3 2 77 3 36\nCu 1 3.3 4 39 6 -15\nCu 3 3.3 2 39 5 15\nPb 8 3.6 3 76 2 70\nPb 6 3.6 8 18 4 65\nPb 7 3.6 1 76 4 -70\nPb 5 3.6 7 18 2 -65\nSe 8 2.5 2 55 3 32\nSe 5 2.5 12 59 1 37\nSe 7 2.5 4 56 11 62\nSe 5 2.5 2 57 14 87\nSe 6 2.4 4 57 10 63\nSe 5 2.4 2 57 12 -63\nSe 6 2.5 10 59 17 -132\nSe 8 2.4 3 57 9 63\nSe 8 2.5 2 56 9 -62\nSe 6 2.5 4 57 15 95\nSe 7 2.5 4 55 1 -32\nSe 7 2.4 1 57 11 -63", + "mbid": "mb-log-kvrh-02489", + "atom_sequences": "Dy Dy Dy Dy Cu Cu Cu Cu Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Dy Dy Dy Dy Cu Cu Cu Cu Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se 4.06 10.61 13.63 90 90 90", + "crystal_text_llm": "4.1 10.6 13.6\n90 90 90\nDy\n0.25 0.01 0.24\nDy\n0.75 0.49 0.74\nDy\n0.75 0.99 0.76\nDy\n0.25 0.51 0.26\nCu\n0.25 0.24 0.72\nCu\n0.75 0.76 0.28\nCu\n0.75 0.26 0.22\nCu\n0.25 0.74 0.78\nPb\n0.75 0.73 1.00\nPb\n0.25 0.77 0.50\nPb\n0.25 0.27 0.00\nPb\n0.75 0.23 0.50\nSe\n0.75 0.74 0.67\nSe\n0.25 0.05 0.62\nSe\n0.75 0.45 0.12\nSe\n0.75 0.24 0.83\nSe\n0.75 0.58 0.39\nSe\n0.25 0.42 0.61\nSe\n0.75 0.95 0.38\nSe\n0.25 0.92 0.89\nSe\n0.25 0.55 0.88\nSe\n0.25 0.76 0.17\nSe\n0.25 0.26 0.33\nSe\n0.75 0.08 0.11", + "slices": "Dy Dy Dy Dy Cu Cu Cu Cu Pb Pb Pb Pb Se Se Se Se Se Se Se Se Se Se Se Se 0 18 - - o 0 18 o - o 0 5 - - o 0 5 o - o 0 23 - o o 0 23 o o o 0 6 - o o 0 6 o o o 0 21 o - o 0 22 o o o 1 17 o o o 1 17 + o o 1 4 o o o 1 4 + o o 1 20 o o o 1 20 + o o 1 7 o o o 1 7 + o o 1 15 o o o 1 12 o o o 2 19 o o o 2 19 + o o 2 7 o o o 2 7 + o o 2 13 o + o 2 13 + + o 2 4 o + o 2 4 + + o 2 12 o o o 2 15 o + o 3 14 - o o 3 14 o o o 3 6 - o o 3 6 o o o 3 16 - o o 3 16 o o o 3 5 - o o 3 5 o o o 3 22 o o o 3 21 o o o 4 15 - o o 4 15 o o o 4 13 o o o 4 17 o o o 4 11 o o o 4 11 - o o 5 21 o o o 5 21 + o o 5 16 o o o 5 18 o o o 5 9 + o o 5 9 o o o 6 22 o o o 6 22 + o o 6 23 o o o 6 14 o o o 6 10 + o o 6 10 o o o 7 12 - o o 7 12 o o o 7 20 o o o 7 19 o o o 7 8 o o o 7 8 - o o 8 20 o o o 8 20 + o o 8 19 o o o 8 19 + o o 8 21 o o + 8 21 + o + 8 14 o o + 9 16 - o o 9 16 o o o 9 12 - o o 9 12 o o o 9 18 - o o 9 18 o o o 9 13 o + o 10 15 - o - 10 15 o o - 10 23 - o o 10 23 o o o 10 14 - o o 10 14 o o o 10 20 o o - 11 13 o o o 11 13 + o o 11 22 o o o 11 22 + o o 11 17 o o o 11 17 + o o 11 18 o - o " + }, + { + "local_env": "I4_1/amd\nMo (4e) B12B3[Mo]4562B1[Mo@@]12[Mo@@]73[B@@]31[Mo@@]17B6B4B5[Mo@@]231\nB (4e) [Mo]1234[B@]56[Mo]784[B@]41[B@@]15[Mo]593[Mo@@]32[Mo]284[Mo]6715[Mo@]932", + "composition": "B4Mo4", + "cif_symmetrized": "data_BMo\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 17.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B8 Mo8'\n_cell_volume 167.3\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 8 0.0 0.0 0.16 1.0\n Mo Mo1 8 0.0 0.0 0.3 1.0\n", + "cif_p1": "data_BMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 8.81\n_cell_angle_alpha 100.24\n_cell_angle_beta 100.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B4 Mo4'\n_cell_volume 83.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.47 0.72 0.44 1.0\n B B1 1 0.22 0.97 0.94 1.0\n B B2 1 0.53 0.28 0.56 1.0\n B B3 1 0.78 0.03 0.06 1.0\n Mo Mo4 1 0.32 0.57 0.14 1.0\n Mo Mo5 1 0.07 0.82 0.64 1.0\n Mo Mo6 1 0.68 0.43 0.86 1.0\n Mo Mo7 1 0.93 0.18 0.36 1.0\n", + "zmatrix": "B\nB 1 4.5\nB 1 1.9 2 59\nB 1 3.9 3 97 2 180\nMo 4 2.3 1 38 3 144\nMo 3 2.3 1 67 2 23\nMo 2 2.3 3 38 6 -180\nMo 1 2.3 3 67 4 -23", + "mbid": "mb-log-kvrh-02493", + "atom_sequences": "B B B B Mo Mo Mo Mo", + "atom_sequences_plusplus": "B B B B Mo Mo Mo Mo 3.13 3.13 8.81 100 100 90", + "crystal_text_llm": "3.1 3.1 8.8\n100 100 90\nB\n0.47 0.72 0.44\nB\n0.22 0.97 0.94\nB\n0.53 0.28 0.56\nB\n0.78 0.03 0.06\nMo\n0.32 0.57 0.14\nMo\n0.07 0.82 0.64\nMo\n0.68 0.43 0.86\nMo\n0.93 0.18 0.36", + "slices": "B B B B Mo Mo Mo Mo 0 7 - o o 0 7 - + o 0 7 o o o 0 7 o + o 0 5 o o o 0 5 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 6 - o o 1 6 - + o 1 6 o o o 1 6 o + o 1 3 - + + 1 3 o + + 1 4 o o + 1 4 o + + 1 5 o o o 2 7 - o o 2 7 o o o 2 5 o - o 2 5 o o o 2 5 + - o 2 5 + o o 2 6 o o o 3 6 o - - 3 6 o o - 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 7 o o o " + }, + { + "local_env": "Imma\nBa (2e) [Hg]1=[Hg][Hg](=[Hg]2[Ba][Hg]1=[Hg]2)[Ba][Hg]1=[Hg][Hg]=[Hg]2[Ba][Hg]1=[Hg]2\nHg (4h) [Ba]1[Hg]2[Ba][Hg]31[Hg]1452[Ba][Hg]5([Ba]3)([Ba]1)[Ba]4", + "composition": "Ba2Hg4", + "cif_symmetrized": "data_BaHg2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural BaHg2\n_chemical_formula_sum 'Ba1 Hg2'\n_cell_volume 102.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.5 1.0\n Hg Hg1 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_BaHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 79.35\n_cell_angle_beta 67.46\n_cell_angle_gamma 67.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHg2\n_chemical_formula_sum 'Ba2 Hg4'\n_cell_volume 206.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.25 0.75 1.0\n Ba Ba1 1 0.5 0.75 0.25 1.0\n Hg Hg2 1 0.83 0.16 0.17 1.0\n Hg Hg3 1 0.17 0.84 0.83 1.0\n Hg Hg4 1 0.17 0.33 0.34 1.0\n Hg Hg5 1 0.83 0.67 0.66 1.0\n", + "zmatrix": "Ba\nBa 1 4.3\nHg 1 3.7 2 54\nHg 2 3.7 1 54 3 180\nHg 3 3.0 1 66 2 -71\nHg 4 3.0 2 66 1 71", + "mbid": "mb-log-kvrh-02496", + "atom_sequences": "Ba Ba Hg Hg Hg Hg", + "atom_sequences_plusplus": "Ba Ba Hg Hg Hg Hg 5.22 6.81 6.81 79 67 67", + "crystal_text_llm": "5.2 6.8 6.8\n79 67 67\nBa\n0.50 0.25 0.75\nBa\n0.50 0.75 0.25\nHg\n0.83 0.16 0.17\nHg\n0.17 0.84 0.83\nHg\n0.17 0.33 0.34\nHg\n0.83 0.67 0.66", + "slices": "Ba Hg Hg 0 2 o + + 0 2 - + + 0 2 o o o 0 2 - o o 0 2 o o + 0 2 - o + 0 0 + o o 0 1 + o o 0 1 o o o 0 1 + o + 0 1 o o + 0 1 + - o 0 1 o - o 1 2 - + o 1 2 - + + 1 2 - o o " + }, + { + "local_env": "P4/nmm\nAg (2c) [Ag]12[Hf@]34[Ag]5[Ag]6781[Ag]3[Hf]138[Hf@@]82[Hf@@]25[Hf]71([Ag]46)[Hf@]382\nHf (2c) [Hf]12345[Hf]6789[Hf@]%102[Ag]2%111[Hf@@]13[Hf]3%12%135[Ag@]46[Hf]4593[Hf@]38[Ag]67%10[Ag@]72[Ag@@]21[Hf]%11%1246[Ag@@]37[Hf@@]%1352", + "composition": "Ag2Hf2", + "cif_symmetrized": "data_HfAg\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfAg\n_chemical_formula_sum 'Hf2 Ag2'\n_cell_volume 79.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.86 1.0\n Ag Ag1 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAg\n_chemical_formula_sum 'Hf2 Ag2'\n_cell_volume 79.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.75 0.75 0.86 1.0\n Hf Hf3 1 0.25 0.25 0.14 1.0\n Ag Ag0 1 0.75 0.75 0.38 1.0\n Ag Ag1 1 0.25 0.25 0.62 1.0\n", + "zmatrix": "Hf\nHf 1 5.4\nAg 2 2.9 1 29\nAg 3 2.9 1 57 2 0", + "mbid": "mb-log-kvrh-02498", + "atom_sequences": "Hf Hf Ag Ag", + "atom_sequences_plusplus": "Hf Hf Ag Ag 3.45 3.45 6.66 90 90 90", + "crystal_text_llm": "3.4 3.4 6.7\n90 90 90\nHf\n0.75 0.75 0.86\nHf\n0.25 0.25 0.14\nAg\n0.75 0.75 0.38\nAg\n0.25 0.25 0.62", + "slices": "Hf Hf Ag Ag 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 0 + o o 0 0 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o " + }, + { + "local_env": "P-3m1\nV (1a) Cl[V](Cl)(Cl)(Cl)(Cl)Cl\nCl (2d) Cl[V].[V].[V]", + "composition": "Cl2V", + "cif_symmetrized": "data_VCl2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural VCl2\n_chemical_formula_sum 'V1 Cl2'\n_cell_volume 70.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cl Cl1 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_VCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCl2\n_chemical_formula_sum 'V1 Cl2'\n_cell_volume 70.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.67 0.33 0.78 1.0\n Cl Cl1 1 0.33 0.67 0.22 1.0\n", + "zmatrix": "V\nCl 1 5.2\nCl 1 2.5 2 49", + "mbid": "mb-log-kvrh-02499", + "atom_sequences": "V Cl Cl", + "atom_sequences_plusplus": "V Cl Cl 3.66 3.66 6.09 90 90 120", + "crystal_text_llm": "3.7 3.7 6.1\n90 90 119\nV\n0.00 0.00 0.00\nCl\n0.67 0.33 0.78\nCl\n0.33 0.67 0.22", + "slices": "V Cl Cl 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "Pa-3\nOs (4a) [S][Os]([S])([S])([S])([S])[S]\nS (8c) [S]S([Os])([Os])[Os]", + "composition": "Os4S8", + "cif_symmetrized": "data_OsS2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural OsS2\n_chemical_formula_sum 'Os4 S8'\n_cell_volume 181.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 4 0.0 0.0 0.0 1.0\n S S1 8 0.12 0.62 0.88 1.0\n", + "cif_p1": "data_OsS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsS2\n_chemical_formula_sum 'Os4 S8'\n_cell_volume 181.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os8 1 0.0 0.5 0.5 1.0\n Os Os9 1 0.5 0.5 0.0 1.0\n Os Os10 1 0.5 0.0 0.5 1.0\n Os Os11 1 0.0 0.0 0.0 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.12 0.88 0.38 1.0\n S S2 1 0.88 0.38 0.12 1.0\n S S3 1 0.62 0.62 0.62 1.0\n S S4 1 0.38 0.38 0.38 1.0\n S S5 1 0.12 0.62 0.88 1.0\n S S6 1 0.88 0.12 0.62 1.0\n S S7 1 0.62 0.88 0.12 1.0\n", + "zmatrix": "Os\nOs 1 4.0\nOs 1 4.0 2 60\nOs 1 4.0 2 60 3 -71\nS 3 2.4 1 67 2 145\nS 1 2.4 2 67 5 125\nS 2 2.4 3 67 5 108\nS 5 3.5 6 39 7 44\nS 8 2.3 1 40 2 -37\nS 1 2.4 6 86 5 47\nS 3 2.4 5 86 8 60\nS 2 2.4 7 86 8 60", + "mbid": "mb-log-kvrh-02511", + "atom_sequences": "Os Os Os Os S S S S S S S S", + "atom_sequences_plusplus": "Os Os Os Os S S S S S S S S 5.66 5.66 5.66 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nOs\n0.00 0.50 0.50\nOs\n0.50 0.50 0.00\nOs\n0.50 0.00 0.50\nOs\n0.00 0.00 0.00\nS\n0.38 0.12 0.88\nS\n0.12 0.88 0.38\nS\n0.88 0.38 0.12\nS\n0.62 0.62 0.62\nS\n0.38 0.38 0.38\nS\n0.12 0.62 0.88\nS\n0.88 0.12 0.62\nS\n0.62 0.88 0.12", + "slices": "Os Os Os Os S S S S S S S S 0 6 - o o 0 10 - o o 0 7 - o o 0 8 o o o 0 5 o o o 0 9 o o o 1 4 o o - 1 8 o o o 1 9 o o - 1 6 o o o 1 7 o o - 1 11 o o o 2 5 o - o 2 8 o o o 2 4 o o o 2 11 o - o 2 7 o - o 2 10 o o o 3 11 - - o 3 10 - o - 3 6 - o o 3 9 o - - 3 5 o - o 3 4 o o - 4 11 o - + 5 10 - + o 6 9 + o - 7 8 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) B#N\nN (4e) B#N\nNa (4e) [B]N([Na])[Na].[B]N([Na])[Na].[N][Na].[N][Na]\nNa (4e) [B]N([Na])[Na].[B]N([Na])[Na].[Na][N][Na].B#N\nB (4e) [N][B][N]\nNa (4e) [Na][N][Na].[Na][N][Na].[N][Na].[N][Na]", + "composition": "B4N8Na12", + "cif_symmetrized": "data_Na3BN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.74\n_cell_length_b 7.98\n_cell_length_c 7.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Na3BN2\n_chemical_formula_sum 'Na12 B4 N8'\n_cell_volume 338.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.24 0.52 0.88 1.0\n Na Na1 4 0.25 0.53 0.49 1.0\n Na Na2 4 0.26 0.21 0.69 1.0\n B B3 4 0.21 0.68 0.18 1.0\n N N4 4 0.01 0.72 0.63 1.0\n N N5 4 0.42 0.58 0.22 1.0\n", + "cif_p1": "data_Na3BN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 7.98\n_cell_length_c 7.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3BN2\n_chemical_formula_sum 'Na12 B4 N8'\n_cell_volume 338.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.74 0.71 0.81 1.0\n Na Na1 1 0.26 0.21 0.69 1.0\n Na Na2 1 0.26 0.29 0.19 1.0\n Na Na3 1 0.74 0.79 0.31 1.0\n Na Na4 1 0.24 0.52 0.88 1.0\n Na Na5 1 0.76 0.02 0.62 1.0\n Na Na6 1 0.76 0.48 0.12 1.0\n Na Na7 1 0.24 0.98 0.38 1.0\n Na Na8 1 0.25 0.97 0.99 1.0\n Na Na9 1 0.75 0.47 0.51 1.0\n Na Na10 1 0.75 0.03 0.01 1.0\n Na Na11 1 0.25 0.53 0.49 1.0\n B B12 1 0.21 0.68 0.18 1.0\n B B13 1 0.79 0.32 0.82 1.0\n B B14 1 0.21 0.82 0.68 1.0\n B B15 1 0.79 0.18 0.32 1.0\n N N16 1 0.58 0.08 0.28 1.0\n N N17 1 0.01 0.78 0.13 1.0\n N N18 1 0.42 0.92 0.72 1.0\n N N19 1 0.42 0.58 0.22 1.0\n N N20 1 0.99 0.28 0.37 1.0\n N N21 1 0.99 0.22 0.87 1.0\n N N22 1 0.58 0.42 0.78 1.0\n N N23 1 0.01 0.72 0.63 1.0\n", + "zmatrix": "Na\nNa 1 4.8\nNa 2 4.0 1 82\nNa 1 4.0 3 55 2 180\nNa 2 2.9 1 46 3 -132\nNa 2 3.4 3 68 1 -89\nNa 4 2.9 3 46 6 82\nNa 4 3.4 1 68 5 57\nNa 5 3.7 1 71 8 -68\nNa 4 3.0 7 62 1 -1\nNa 7 3.7 3 71 6 68\nNa 10 2.9 2 46 5 -55\nB 12 2.7 8 50 4 -60\nB 10 2.7 6 50 2 60\nB 9 2.7 8 27 12 -9\nB 11 2.7 6 27 10 9\nN 16 1.4 3 55 6 61\nN 13 1.4 8 61 12 113\nN 15 1.4 1 55 8 -61\nN 13 1.4 3 49 4 2\nN 16 1.4 7 61 10 -74\nN 14 1.4 6 61 10 -113\nN 14 1.4 1 49 2 -2\nN 15 1.4 5 61 12 74", + "mbid": "mb-log-kvrh-02513", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na B B B B N N N N N N N N", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na B B B B N N N N N N N N 5.74 7.98 7.92 90 111 90", + "crystal_text_llm": "5.7 8.0 7.9\n90 111 90\nNa\n0.74 0.71 0.81\nNa\n0.26 0.21 0.69\nNa\n0.26 0.29 0.19\nNa\n0.74 0.79 0.31\nNa\n0.24 0.52 0.88\nNa\n0.76 0.02 0.62\nNa\n0.76 0.48 0.12\nNa\n0.24 0.98 0.38\nNa\n0.25 0.97 0.99\nNa\n0.75 0.47 0.51\nNa\n0.75 0.03 0.01\nNa\n0.25 0.53 0.49\nB\n0.21 0.68 0.18\nB\n0.79 0.32 0.82\nB\n0.21 0.82 0.68\nB\n0.79 0.18 0.32\nN\n0.58 0.08 0.28\nN\n0.01 0.78 0.13\nN\n0.42 0.92 0.72\nN\n0.42 0.58 0.22\nN\n0.99 0.28 0.37\nN\n0.99 0.22 0.87\nN\n0.58 0.42 0.78\nN\n0.01 0.72 0.63", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na B B B B N N N N N N N N 0 22 o o o 0 18 o o o 0 14 o o o 0 6 o o + 0 23 + o o 0 5 o + o 0 17 + o + 0 10 o + + 0 4 + o o 0 9 o o o 1 7 o - o 1 11 o o o 1 20 - o o 1 4 o o o 1 21 - o o 1 18 o - o 1 13 o o o 1 22 o o o 1 5 - o o 1 8 o - o 2 8 o - - 2 21 - o - 2 7 o - o 2 20 - o o 2 4 o o - 2 15 o o o 2 16 o o o 2 19 o o o 2 6 - o o 2 11 o o o 3 19 o o o 3 12 o o o 3 16 o + o 3 17 + o o 3 6 o o o 3 23 + o o 3 9 o o o 3 5 o + o 3 7 + o o 3 10 o + o 4 21 - o o 4 13 - o o 4 23 o o o 4 14 o o o 4 12 o o + 4 22 o o o 4 6 o o + 4 11 o o o 4 19 o o + 5 7 o - o 5 18 o - o 5 16 o o o 5 10 o o + 5 23 + - o 5 14 + - o 5 15 o o o 5 21 o o o 5 13 o o o 6 22 o o - 6 9 o o o 6 19 o o o 6 13 o o - 6 20 o o o 6 15 o o o 6 17 + o o 6 12 + o o 7 17 o o o 7 12 o o o 7 14 o o o 7 20 - + o 7 15 - + o 7 8 o o - 7 18 o o o 7 16 o + o 8 14 o o o 8 17 o o + 8 12 o o + 8 21 - + o 8 10 - + + 8 10 o + + 8 18 o o o 8 16 o + + 9 22 o o o 9 19 o o o 9 11 o o o 9 11 + o o 9 20 o o o 9 15 o o o 9 13 o o o 9 23 + o o 10 18 o - - 10 16 o o o 10 17 + - o 10 21 o o - 10 13 o o - 10 15 o o o 11 20 - o o 11 12 o o o 11 23 o o o 11 14 o o o 11 22 o o o 11 19 o o o 12 17 o o o 12 19 o o o 13 22 o o o 13 21 o o o 14 23 o o o 14 18 o o o 15 16 o o o 15 20 o o o " + }, + { + "local_env": "P4/nmm\nTi (2c) [Ag@]123[Ag@]45[Ti@]63[Ti]378[Ti@]92[Ag@@]21[Ag@@]14[Ti]4%105[Ti]567[Ti]6784[Ti]421[Ti]396[Ti]%10574\nAg (2c) [Ag]12345[Ag]678[Ti]9%105[Ag]5%112[Ti]249[Ag]491[Ag@@]1%12[Ag]%133([Ag@]61[Ag@@]85[Ag@]%119%12)[Ti@@]7%10[Ti@]24%13", + "composition": "Ag2Ti2", + "cif_symmetrized": "data_TiAg\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TiAg\n_chemical_formula_sum 'Ti2 Ag2'\n_cell_volume 70.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.89 1.0\n Ag Ag1 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_TiAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAg\n_chemical_formula_sum 'Ti2 Ag2'\n_cell_volume 70.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.75 0.89 1.0\n Ti Ti1 1 0.25 0.25 0.11 1.0\n Ag Ag2 1 0.75 0.75 0.37 1.0\n Ag Ag3 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Ti\nTi 1 6.7\nAg 2 3.0 1 26\nAg 1 3.0 3 44 2 0", + "mbid": "mb-log-kvrh-02530", + "atom_sequences": "Ti Ti Ag Ag", + "atom_sequences_plusplus": "Ti Ti Ag Ag 2.92 2.92 8.27 90 90 90", + "crystal_text_llm": "2.9 2.9 8.3\n90 90 90\nTi\n0.75 0.75 0.89\nTi\n0.25 0.25 0.11\nAg\n0.75 0.75 0.37\nAg\n0.25 0.25 0.63", + "slices": "Ti Ti Ag Ag 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o + 0 1 o + + 0 1 + o + 0 1 + + + 0 0 + o o 0 0 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o " + }, + { + "local_env": "I4/mmm\nDy (1a) [Si]12[Ni@@]34[Ni@]51[Ni@]16[Ni@]73[Si@]34[Dy]489%10[Si@]%112[Ni@]2%12[Ni@]%13%11[Si@@]39[Ni@@]3%13[Ni@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Dy][Si]56([Dy]2)[Ni]2784[Si]41([Dy][Si]8([Ni]32)([Dy]4)[Ni]6)[Ni]57\nSi (2e) [Dy]1[Si]234[Si]5671[Ni@]18[Dy@@]93[Dy]3%104[Dy@@]42[Ni@]51[Ni]7%104[Ni]6893", + "composition": "DyNi2Si2", + "cif_symmetrized": "data_Dy(SiNi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Dy(SiNi)2\n_chemical_formula_sum 'Dy2 Si4 Ni4'\n_cell_volume 149.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ni Ni2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Dy(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 5.52\n_cell_angle_alpha 111.06\n_cell_angle_beta 111.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(SiNi)2\n_chemical_formula_sum 'Dy1 Si2 Ni2'\n_cell_volume 74.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.25 1.0\n Si Si1 1 0.37 0.37 0.75 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Dy\nSi 1 3.1\nSi 1 3.5 2 67\nNi 2 2.3 3 37 1 -90\nNi 3 2.3 2 37 4 -180", + "mbid": "mb-log-kvrh-02537", + "atom_sequences": "Dy Si Si Ni Ni", + "atom_sequences_plusplus": "Dy Si Si Ni Ni 3.97 3.97 5.52 111 111 90", + "crystal_text_llm": "4.0 4.0 5.5\n111 111 89\nDy\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50", + "slices": "Dy Si Si Ni Ni 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nMo (2d) [Ru]1234[Ru]567[Ru]891[Mo]1%1045[Ru]45%11[Ru@@]%122[Ru@@]34[Ru@]27[Ru@]36[Ru@]48[Ru@]9%12[Ru]154[Ru]%10%1123\nRu (6h) [Ru]12345[Ru]678[Ru]9%103[Mo]356[Ru@]56[Mo]%11%124[Ru]4%131[Ru]12%11[Mo@@]95[Ru@]%101[Ru@@]8%13[Mo@]74[Ru@@]36%12", + "composition": "Mo2Ru6", + "cif_symmetrized": "data_MoRu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MoRu3\n_chemical_formula_sum 'Mo2 Ru6'\n_cell_volume 115.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.33 0.67 0.75 1.0\n Ru Ru1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_MoRu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRu3\n_chemical_formula_sum 'Mo2 Ru6'\n_cell_volume 115.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.25 1.0\n Mo Mo1 1 0.33 0.67 0.75 1.0\n Ru Ru2 1 0.83 0.17 0.75 1.0\n Ru Ru3 1 0.33 0.17 0.75 1.0\n Ru Ru4 1 0.83 0.67 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.25 1.0\n Ru Ru6 1 0.67 0.83 0.25 1.0\n Ru Ru7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mo\nMo 1 3.9\nRu 1 2.7 2 92\nRu 1 2.7 2 46 3 46\nRu 1 2.7 2 46 4 -91\nRu 2 2.7 5 121 4 -110\nRu 5 2.7 2 59 1 56\nRu 4 2.7 2 59 1 -56", + "mbid": "mb-log-kvrh-02547", + "atom_sequences": "Mo Mo Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Mo Mo Ru Ru Ru Ru Ru Ru 5.52 5.52 4.37 90 90 120", + "crystal_text_llm": "5.5 5.5 4.4\n90 90 120\nMo\n0.67 0.33 0.25\nMo\n0.33 0.67 0.75\nRu\n0.83 0.17 0.75\nRu\n0.33 0.17 0.75\nRu\n0.83 0.67 0.75\nRu\n0.17 0.83 0.25\nRu\n0.67 0.83 0.25\nRu\n0.17 0.33 0.25", + "slices": "Mo Mo Ru Ru Ru Ru Ru Ru 0 3 o o - 0 3 o o o 0 7 o o o 0 7 + o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o - o 0 2 o o - 0 2 o o o 1 7 o o o 1 7 o o + 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 3 o + o 1 3 o o o 1 4 - o o 1 4 o o o 1 6 o o o 1 6 o o + 2 4 o o o 2 4 o - o 2 3 o o o 2 3 + o o 2 6 o - o 2 6 o - + 2 7 + o o 2 7 + o + 3 4 - - o 3 4 o o o 3 7 o o o 3 7 o o + 3 5 o - o 3 5 o - + 4 6 o o o 4 6 o o + 4 5 + o o 4 5 + o + 5 7 o + o 5 7 o o o 5 6 - o o 5 6 o o o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "P6_3mc\nTm (2a) [Tm]12[Cu]3[Pb@]45[Cu]2[Pb@@]26[Cu]1[Pb@@]13[Tm]3752[Cu]254[Pb]4[Cu]867[Tm]6754[Cu]13([Pb]26)[Pb]87\nPb (2b) [Tm]12[Tm@]34[Cu]561[Tm]1[Tm@]75[Cu@@]54[Pb@]46[Cu]623[Tm]2[Tm@]56[Cu]1742\nCu (2b) [Tm]12[Tm@]34[Pb@@]51[Tm]1[Tm]6[Pb@@]74[Cu]4856[Pb@]23[Tm]2[Tm@]74[Pb@]182", + "composition": "Cu2Pb2Tm2", + "cif_symmetrized": "data_TmCuPb\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural TmCuPb\n_chemical_formula_sum 'Tm2 Cu2 Pb2'\n_cell_volume 134.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.5 1.0\n Cu Cu1 2 0.33 0.67 0.82 1.0\n Pb Pb2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_TmCuPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCuPb\n_chemical_formula_sum 'Tm2 Cu2 Pb2'\n_cell_volume 134.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 1.0 1.0\n Tm Tm1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.32 1.0\n Cu Cu3 1 0.33 0.67 0.82 1.0\n Pb Pb4 1 0.67 0.33 0.73 1.0\n Pb Pb5 1 0.33 0.67 0.23 1.0\n", + "zmatrix": "Tm\nTm 1 3.7\nCu 2 3.0 1 116\nCu 1 3.0 2 64 3 60\nPb 4 2.8 3 39 2 98\nPb 3 2.8 2 71 4 -78", + "mbid": "mb-log-kvrh-02564", + "atom_sequences": "Tm Tm Cu Cu Pb Pb", + "atom_sequences_plusplus": "Tm Tm Cu Cu Pb Pb 4.61 4.61 7.32 90 90 120", + "crystal_text_llm": "4.6 4.6 7.3\n90 90 119\nTm\n0.00 0.00 1.00\nTm\n0.00 0.00 0.50\nCu\n0.67 0.33 0.32\nCu\n0.33 0.67 0.82\nPb\n0.67 0.33 0.73\nPb\n0.33 0.67 0.23", + "slices": "Tm Tm Cu Cu Pb Pb 0 4 - - o 0 4 - o o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 5 - - + 0 5 o - + 0 5 o o + 0 2 - - + 0 2 - o + 0 2 o o + 0 1 o o o 0 1 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 4 - - o 1 4 - o o 1 4 o o o 1 3 - - o 1 3 o - o 1 3 o o o 2 5 o - o 2 5 o o o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "I4/mmm\nLi (1a) [Li][Ni]123P4[Ni@@]53[Ni@@]36[Ni@]72P1P1[Ni@]28P4[Ni@]42P(P56)[Ni@]24[Ni@@]18P2P37\nNi (2d) [Li][Ni]1P2[Ni]3[Ni]4562P1[Ni]4(P6[Ni](P35)[Li])([Li])[Li]\nP (2e) [P]P123[Ni]4[Ni]2([Ni]1[Ni]34([Li])[Li])([Li])[Li]", + "composition": "LiNi2P2", + "cif_symmetrized": "data_Li(NiP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 9.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li(NiP)2\n_chemical_formula_sum 'Li2 Ni4 P4'\n_cell_volume 130.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Li(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.29\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(NiP)2\n_chemical_formula_sum 'Li1 Ni2 P2'\n_cell_volume 65.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n Ni Ni4 1 0.75 0.25 0.5 1.0\n P P1 1 0.38 0.38 0.76 1.0\n P P2 1 0.62 0.62 0.24 1.0\n", + "zmatrix": "Li\nNi 1 3.0\nNi 2 2.7 1 63\nP 2 2.2 3 53 1 102\nP 3 2.2 2 53 1 78", + "mbid": "mb-log-kvrh-02574", + "atom_sequences": "Li Ni Ni P P", + "atom_sequences_plusplus": "Li Ni Ni P P 3.77 3.77 5.29 110 110 90", + "crystal_text_llm": "3.8 3.8 5.3\n110 110 90\nLi\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nP\n0.38 0.38 0.76\nP\n0.62 0.62 0.24", + "slices": "Li Ni Ni P P 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o 3 4 o o + " + }, + { + "local_env": "R-3\nSn (1a) F[Sn](F)(F)F.[F].[F]\nNi (1b) F[Ni](F)(F)(F)(F)F\nF (6f) F[Sn].[Ni]", + "composition": "F6NiSn", + "cif_symmetrized": "data_NiSnF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 13.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NiSnF6\n_chemical_formula_sum 'Ni3 Sn3 F18'\n_cell_volume 331.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 -0.0 0.0 0.5 1.0\n Sn Sn1 3 0.0 0.0 0.0 1.0\n F F2 18 0.0 0.38 0.75 1.0\n", + "cif_p1": "data_NiSnF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 56.15\n_cell_angle_beta 56.15\n_cell_angle_gamma 56.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSnF6\n_chemical_formula_sum 'Ni1 Sn1 F6'\n_cell_volume 110.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni6 1 0.5 0.5 0.5 1.0\n Sn Sn7 1 0.0 0.0 0.0 1.0\n F F0 1 0.25 0.88 0.63 1.0\n F F1 1 0.88 0.63 0.25 1.0\n F F2 1 0.37 0.75 0.12 1.0\n F F3 1 0.12 0.37 0.75 1.0\n F F4 1 0.75 0.12 0.37 1.0\n F F5 1 0.63 0.25 0.88 1.0\n", + "zmatrix": "Ni\nSn 1 7.0\nF 1 2.0 2 125\nF 1 2.0 3 90 2 135\nF 1 2.0 3 90 4 -90\nF 1 2.0 5 90 3 90\nF 1 2.0 6 90 5 -90\nF 1 2.0 4 90 3 -90", + "mbid": "mb-log-kvrh-02576", + "atom_sequences": "Ni Sn F F F F F F", + "atom_sequences_plusplus": "Ni Sn F F F F F F 5.56 5.56 5.56 56 56 56", + "crystal_text_llm": "5.6 5.6 5.6\n56 56 56\nNi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nF\n0.25 0.88 0.63\nF\n0.88 0.63 0.25\nF\n0.37 0.75 0.12\nF\n0.12 0.37 0.75\nF\n0.75 0.12 0.37\nF\n0.63 0.25 0.88", + "slices": "Ni Sn F F F F F F 0 5 o o o 0 4 o o o 0 2 o o o 0 6 o o o 0 7 o o o 0 3 o o o 1 3 - - o 1 7 - o - 1 6 - o o 1 2 o - - 1 4 o - o 1 5 o o - " + }, + { + "local_env": "Pm-3m\nFe (1a) [Co@]123[Fe]4567[Fe]89%101[Fe]1%11%122[Fe]2%1334[Co@@]35[Fe]45%14%15[Co@@]68[Fe]68%14([Fe]79124)[Co@]%10%11[Fe]126[Co@@]%12%13[Fe]351[Co@]%1582\nCo (1b) [Fe]12345[Co@@]67[Fe]89%103[Co@@]32[Fe]2%11%124[Co@@]41[Fe]1%1356[Fe]5678[Co@]79[Fe]832[Co@]2%12[Fe]394[Co]%10%1115[Fe]7829[Co@@]%1363\nCo (3c) [Co@@]123[Fe]4567[Fe]89%101[Fe]1%11%122[Fe]2%1334[Co@@]36[Fe]46%14[Co@@]58[Fe]584[Co@]%10%11[Fe]4%10%115[Co]7912[Fe]36%10([Co@]%12%134)[Co@@]%148%11\nCo (3d) [Fe]1234[Fe]5678[Co@]91[Fe]1%10%118[Fe@]87[Fe]7%12%13[Co@]35[Fe]3547[Fe@@]42[Fe]2791[Co]16%123[Fe]3642[Co@@]%135[Fe]%10813[Co@@]%1176\nFe (8g) [Fe]1234[Co]567[Fe@]81[Co]19%104[Fe@]43[Co]3%11%12%13[Fe@@]25[Co]25%143[Fe@@]36[Co]6781[Fe@]19[Co]784%11[Fe]%10%1226[Co]5317[Fe@]%13%148", + "composition": "Co7Fe9", + "cif_symmetrized": "data_Fe9Co7\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe9Co7\n_chemical_formula_sum 'Fe9 Co7'\n_cell_volume 185.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.25 0.25 0.25 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n Co Co2 3 0.0 0.0 0.5 1.0\n Co Co3 3 0.0 0.5 0.5 1.0\n Co Co4 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe9Co7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe9Co7\n_chemical_formula_sum 'Fe9 Co7'\n_cell_volume 185.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.25 0.25 1.0\n Fe Fe1 1 0.75 0.25 0.25 1.0\n Fe Fe2 1 0.75 0.75 0.75 1.0\n Fe Fe3 1 0.25 0.75 0.25 1.0\n Fe Fe4 1 0.25 0.25 0.75 1.0\n Fe Fe5 1 0.25 0.75 0.75 1.0\n Fe Fe6 1 0.75 0.75 0.25 1.0\n Fe Fe7 1 0.75 0.25 0.75 1.0\n Fe Fe8 1 0.5 0.5 0.5 1.0\n Co Co9 1 0.5 0.0 1.0 1.0\n Co Co10 1 1.0 0.5 0.5 1.0\n Co Co11 1 1.0 0.0 0.5 1.0\n Co Co12 1 1.0 0.5 1.0 1.0\n Co Co13 1 0.5 0.5 1.0 1.0\n Co Co14 1 1.0 0.0 1.0 1.0\n Co Co15 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.8\nFe 2 4.0 1 90\nFe 1 2.8 3 55 2 -120\nFe 1 2.8 4 90 2 90\nFe 4 2.8 5 45 3 -55\nFe 3 2.8 4 45 2 55\nFe 5 2.8 2 45 3 -55\nFe 8 2.5 5 55 6 -45\nCo 5 2.5 8 55 9 -180\nCo 8 2.5 3 55 7 45\nCo 8 2.5 2 55 11 -90\nCo 3 2.5 8 55 11 -90\nCo 8 2.5 5 55 6 45\nCo 8 2.5 12 71 13 -60\nCo 8 2.5 5 55 1 -45", + "mbid": "mb-log-kvrh-02577", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Co Co Co Co Co Co Co", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Co Co Co Co Co Co Co 5.7 5.7 5.7 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n89 90 89\nFe\n0.25 0.25 0.25\nFe\n0.75 0.25 0.25\nFe\n0.75 0.75 0.75\nFe\n0.25 0.75 0.25\nFe\n0.25 0.25 0.75\nFe\n0.25 0.75 0.75\nFe\n0.75 0.75 0.25\nFe\n0.75 0.25 0.75\nFe\n0.50 0.50 0.50\nCo\n0.50 0.00 1.00\nCo\n1.00 0.50 0.50\nCo\n1.00 0.00 0.50\nCo\n1.00 0.50 1.00\nCo\n0.50 0.50 1.00\nCo\n1.00 0.00 1.00\nCo\n0.50 0.00 0.50", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Co Co Co Co Co Co Co 0 4 o o - 0 4 o o o 0 3 o - o 0 3 o o o 0 1 - o o 0 1 o o o 0 14 - o - 0 11 - o o 0 12 - o - 0 10 - o o 0 9 o o - 0 15 o o o 0 13 o o - 0 8 o o o 1 9 o o - 1 6 o - o 1 6 o o o 1 15 o o o 1 13 o o - 1 7 o o - 1 7 o o o 1 8 o o o 1 14 o o - 1 11 o o o 1 12 o o - 1 10 o o o 2 8 o o o 2 7 o o o 2 7 o + o 2 6 o o o 2 6 o o + 2 5 o o o 2 5 + o o 2 13 o o o 2 15 o + o 2 9 o + o 2 10 o o o 2 12 o o o 2 11 o + o 2 14 o + o 3 12 - o - 3 10 - o o 3 6 - o o 3 6 o o o 3 14 - + - 3 11 - + o 3 13 o o - 3 5 o o - 3 5 o o o 3 8 o o o 3 9 o + - 3 15 o + o 4 11 - o o 4 14 - o o 4 10 - o o 4 7 - o o 4 7 o o o 4 12 - o o 4 15 o o o 4 5 o - o 4 5 o o o 4 9 o o o 4 8 o o o 4 13 o o o 5 10 - o o 5 12 - o o 5 11 - + o 5 14 - + o 5 8 o o o 5 13 o o o 5 15 o + o 5 9 o + o 6 13 o o - 6 8 o o o 6 9 o + - 6 15 o + o 6 12 o o - 6 10 o o o 6 14 o + - 6 11 o + o 7 15 o o o 7 9 o o o 7 8 o o o 7 13 o o o 7 11 o o o 7 14 o o o 7 10 o o o 7 12 o o o 8 15 o o o 8 15 o + o 8 13 o o - 8 13 o o o 8 10 - o o 8 10 o o o 9 15 o o o 9 15 o o + 9 13 o - o 9 13 o o o 9 14 - o o 9 14 o o o 10 11 o o o 10 11 o + o 10 12 o o - 10 12 o o o 11 15 o o o 11 15 + o o 11 14 o o - 11 14 o o o 12 14 o o o 12 14 o + o 12 13 o o o 12 13 + o o " + }, + { + "local_env": "R-3m\nNi (1a) F[Ni](F)(F)(F)(F)F\nSr (1b) F[Sr]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6h) F[Ni](F)F", + "composition": "F6NiSr", + "cif_symmetrized": "data_SrNiF6\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.25\n_cell_length_b 7.25\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SrNiF6\n_chemical_formula_sum 'Sr3 Ni3 F18'\n_cell_volume 305.36\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.0 0.5 1.0\n Ni Ni1 3 0.0 0.0 0.0 1.0\n F F2 18 0.11 0.55 0.83 1.0\n", + "cif_p1": "data_SrNiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 99.61\n_cell_angle_beta 99.61\n_cell_angle_gamma 99.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiF6\n_chemical_formula_sum 'Sr1 Ni1 F6'\n_cell_volume 101.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.5 0.5 0.5 1.0\n Ni Ni6 1 0.0 0.0 0.0 1.0\n F F0 1 0.72 0.72 0.07 1.0\n F F1 1 0.72 0.07 0.72 1.0\n F F2 1 0.28 0.93 0.28 1.0\n F F3 1 0.28 0.28 0.93 1.0\n F F4 1 0.93 0.28 0.28 1.0\n F F5 1 0.07 0.72 0.72 1.0\n", + "zmatrix": "Sr\nNi 1 3.4\nF 1 2.8 2 91\nF 1 2.8 2 91 3 -120\nF 1 2.8 3 60 2 -89\nF 1 2.8 4 60 2 89\nF 1 2.8 3 60 4 -2\nF 1 2.8 6 60 5 2", + "mbid": "mb-log-kvrh-02587", + "atom_sequences": "Sr Ni F F F F F F", + "atom_sequences_plusplus": "Sr Ni F F F F F F 4.75 4.75 4.75 99 99 99", + "crystal_text_llm": "4.7 4.7 4.7\n99 99 99\nSr\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nF\n0.72 0.72 0.07\nF\n0.72 0.07 0.72\nF\n0.28 0.93 0.28\nF\n0.28 0.28 0.93\nF\n0.93 0.28 0.28\nF\n0.07 0.72 0.72", + "slices": "Sr Ni F F F F F F 0 5 o o - 0 5 o o o 0 4 o - o 0 4 o o o 0 6 - o o 0 6 o o o 0 7 o o o 0 7 + o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 1 2 - - o 1 3 - o - 1 6 - o o 1 7 o - - 1 4 o - o 1 5 o o - " + }, + { + "local_env": "Immm\nPt (1a) [S][Pt]([S])([S])[S]\nS (2h) [K]S([Pt])([Pt])([K])([K])[K].[K][K]\nK (2j) [K][S]1[Pt]S[Pt]1.[S][K].[S][K].[S][K].[S]", + "composition": "K2PtS2", + "cif_symmetrized": "data_K2PtS2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.66\n_cell_length_b 7.15\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural K2PtS2\n_chemical_formula_sum 'K4 Pt2 S4'\n_cell_volume 250.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.5 0.19 1.0\n Pt Pt1 2 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.29 0.5 1.0\n", + "cif_p1": "data_K2PtS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 6.25\n_cell_length_c 6.25\n_cell_angle_alpha 69.83\n_cell_angle_beta 72.98\n_cell_angle_gamma 72.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PtS2\n_chemical_formula_sum 'K2 Pt1 S2'\n_cell_volume 125.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.81 0.69 0.69 1.0\n K K3 1 0.19 0.31 0.31 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n S S0 1 0.5 0.79 0.21 1.0\n S S1 1 0.5 0.21 0.79 1.0\n", + "zmatrix": "K\nK 1 5.2\nPt 2 3.5 1 167\nS 1 3.3 2 38 3 90\nS 2 3.3 1 38 4 -180", + "mbid": "mb-log-kvrh-02597", + "atom_sequences": "K K Pt S S", + "atom_sequences_plusplus": "K K Pt S S 3.66 6.25 6.25 69 72 72", + "crystal_text_llm": "3.7 6.2 6.2\n69 72 72\nK\n0.81 0.69 0.69\nK\n0.19 0.31 0.31\nPt\n0.00 0.00 0.00\nS\n0.50 0.79 0.21\nS\n0.50 0.21 0.79", + "slices": "K K Pt S S 0 4 o o o 0 4 o + o 0 4 + o o 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 3 o o o 0 3 o o + 0 3 + o o 0 0 + o o 0 1 + o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 4 - o o 1 4 o o - 1 4 o o o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - " + }, + { + "local_env": "Pnma\nSn (4c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Cl].[Cl]\nCl (4c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Sn].[Sn]\nCl (4c) Cl[Sn]Cl.Cl[Sn]Cl.Cl[Sn].[Cl].[Cl].[Sn]", + "composition": "Cl8Sn4", + "cif_symmetrized": "data_SnCl2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.05\n_cell_length_b 4.35\n_cell_length_c 10.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SnCl2\n_chemical_formula_sum 'Sn4 Cl8'\n_cell_volume 352.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.23 0.25 0.55 1.0\n Cl Cl1 4 0.01 0.25 0.36 1.0\n Cl Cl2 4 0.15 0.25 0.91 1.0\n", + "cif_p1": "data_SnCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 8.05\n_cell_length_c 10.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnCl2\n_chemical_formula_sum 'Sn4 Cl8'\n_cell_volume 352.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.75 0.77 0.55 1.0\n Sn Sn1 1 0.25 0.23 0.45 1.0\n Sn Sn2 1 0.25 0.73 0.05 1.0\n Sn Sn3 1 0.75 0.27 0.95 1.0\n Cl Cl4 1 0.25 0.51 0.86 1.0\n Cl Cl5 1 0.25 0.15 0.09 1.0\n Cl Cl6 1 0.25 0.01 0.64 1.0\n Cl Cl7 1 0.75 0.49 0.14 1.0\n Cl Cl8 1 0.75 0.85 0.91 1.0\n Cl Cl9 1 0.75 0.35 0.59 1.0\n Cl Cl10 1 0.25 0.65 0.41 1.0\n Cl Cl11 1 0.75 0.99 0.36 1.0\n", + "zmatrix": "Sn\nSn 1 5.0\nSn 1 5.5 2 65\nSn 2 5.5 1 65 3 -180\nCl 4 3.0 1 49 2 -78\nCl 2 3.7 3 55 1 -150\nCl 2 2.6 4 50 5 -119\nCl 3 3.0 6 49 2 71\nCl 5 3.6 1 55 4 84\nCl 2 2.8 1 40 7 -37\nCl 1 2.8 2 40 10 180\nCl 1 2.6 11 82 3 28", + "mbid": "mb-log-kvrh-02601", + "atom_sequences": "Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl 4.35 8.05 10.06 90 90 90", + "crystal_text_llm": "4.4 8.0 10.1\n90 90 90\nSn\n0.75 0.77 0.55\nSn\n0.25 0.23 0.45\nSn\n0.25 0.73 0.05\nSn\n0.75 0.27 0.95\nCl\n0.25 0.51 0.86\nCl\n0.25 0.15 0.09\nCl\n0.25 0.01 0.64\nCl\n0.75 0.49 0.14\nCl\n0.75 0.85 0.91\nCl\n0.75 0.35 0.59\nCl\n0.25 0.65 0.41\nCl\n0.75 0.99 0.36", + "slices": "Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl 0 10 o o o 0 10 + o o 0 6 o + o 0 6 + + o 0 11 o o o 0 9 o o o 1 11 - - o 1 11 o - o 1 9 - o o 1 9 o o o 1 6 o o o 1 10 o o o 2 7 - o o 2 7 o o o 2 8 - o - 2 8 o o - 2 4 o o - 2 5 o + o 3 5 o o + 3 5 + o + 3 4 o o o 3 4 + o o 3 7 o o + 3 8 o - o " + }, + { + "local_env": "C2/c\nCa (2e) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nMg (2e) [O][Mg][O].[O].[O].[O].[O]\nO (4f) [Mg]O[Si]\nO (4f) [Mg]O[Si].[Mg]\nSi (4f) [O][Si]([O])([O])[O]\nO (4f) [Si]O[Si]", + "composition": "Ca2Mg2O12Si4", + "cif_symmetrized": "data_CaMg(SiO3)2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.89\n_cell_length_b 9.03\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural CaMg(SiO3)2\n_chemical_formula_sum 'Ca4 Mg4 Si8 O24'\n_cell_volume 456.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.3 0.25 1.0\n Mg Mg1 4 0.0 0.09 0.75 1.0\n Si Si2 8 0.21 0.41 0.77 1.0\n O O3 8 0.12 0.09 0.14 1.0\n O O4 8 0.14 0.25 0.68 1.0\n O O5 8 0.15 0.48 1.0 1.0\n", + "cif_p1": "data_CaMg(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.7\n_cell_length_c 6.7\n_cell_angle_alpha 84.78\n_cell_angle_beta 77.96\n_cell_angle_gamma 77.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg(SiO3)2\n_chemical_formula_sum 'Ca2 Mg2 Si4 O12'\n_cell_volume 228.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca18 1 0.75 0.3 0.7 1.0\n Ca Ca19 1 0.25 0.7 0.3 1.0\n Mg Mg12 1 0.75 0.91 0.09 1.0\n Mg Mg13 1 0.25 0.09 0.91 1.0\n Si Si14 1 0.23 0.62 0.81 1.0\n Si Si15 1 0.77 0.38 0.19 1.0\n Si Si16 1 0.27 0.19 0.38 1.0\n Si Si17 1 0.73 0.81 0.62 1.0\n O O0 1 0.5 0.33 0.36 1.0\n O O1 1 0.0 0.64 0.67 1.0\n O O2 1 0.5 0.67 0.64 1.0\n O O3 1 1.0 0.36 0.33 1.0\n O O4 1 0.18 0.11 0.61 1.0\n O O5 1 0.32 0.39 0.89 1.0\n O O6 1 0.82 0.89 0.39 1.0\n O O7 1 0.68 0.61 0.11 1.0\n O O8 1 0.86 0.2 0.03 1.0\n O O9 1 0.64 0.97 0.8 1.0\n O O10 1 0.14 0.8 0.97 1.0\n O O11 1 0.36 0.03 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 4.5\nMg 2 3.3 1 89\nMg 1 3.3 2 89 3 180\nSi 1 3.1 2 49 4 -60\nSi 2 3.1 1 49 3 60\nSi 6 3.2 2 65 4 40\nSi 5 3.2 1 65 3 -40\nO 7 1.7 6 22 2 -59\nO 5 1.7 2 48 9 -106\nO 8 1.7 5 22 1 59\nO 6 1.7 1 48 9 -178\nO 7 1.6 4 19 9 -174\nO 5 1.6 4 19 1 -50\nO 8 1.6 3 19 11 174\nO 6 1.6 3 19 2 50\nO 6 1.6 12 110 9 -118\nO 8 1.6 11 110 15 132\nO 5 1.6 10 110 11 118\nO 7 1.6 9 110 13 -132", + "mbid": "mb-log-kvrh-02603", + "atom_sequences": "Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O 5.33 6.7 6.7 84 77 77", + "crystal_text_llm": "5.3 6.7 6.7\n84 77 77\nCa\n0.75 0.30 0.70\nCa\n0.25 0.70 0.30\nMg\n0.75 0.91 0.09\nMg\n0.25 0.09 0.91\nSi\n0.23 0.62 0.81\nSi\n0.77 0.38 0.19\nSi\n0.27 0.19 0.38\nSi\n0.73 0.81 0.62\nO\n0.50 0.33 0.36\nO\n0.00 0.64 0.67\nO\n0.50 0.67 0.64\nO\n1.00 0.36 0.33\nO\n0.18 0.11 0.61\nO\n0.32 0.39 0.89\nO\n0.82 0.89 0.39\nO\n0.68 0.61 0.11\nO\n0.86 0.20 0.03\nO\n0.64 0.97 0.80\nO\n0.14 0.80 0.97\nO\n0.36 0.03 0.20", + "slices": "Ca Ca Mg Mg Si Si Si Si O O O O O O O O O O O O 0 17 o - o 0 10 o o o 0 8 o o o 0 13 o o o 0 12 + o o 0 16 o o + 0 11 o o o 0 9 + o o 1 11 - o o 1 9 o o o 1 18 o o - 1 14 - o o 1 15 o o o 1 10 o o o 1 8 o o o 1 19 o + o 2 15 o o o 2 17 o o - 2 19 o + o 2 18 + o - 2 14 o o o 2 16 o + o 3 18 o - o 3 12 o o o 3 16 - o + 3 17 o - o 3 19 o o + 3 13 o o o 4 9 o o o 4 18 o o o 4 13 o o o 4 10 o o o 5 8 o o o 5 15 o o o 5 16 o o o 5 11 o o o 6 12 o o o 6 11 - o o 6 19 o o o 6 8 o o o 7 10 o o o 7 17 o o o 7 9 + o o 7 14 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[Mn]\nO (4c) O=[Mn]\nMn (4c) [O][Mn]([O])([O])[O]\nRb (4c) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O]\nRb (4c) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=[Mn]", + "composition": "Mn4O16Rb8", + "cif_symmetrized": "data_Rb2MnO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.14\n_cell_length_b 6.16\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Rb2MnO4\n_chemical_formula_sum 'Rb8 Mn4 O16'\n_cell_volume 548.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.01 0.75 0.8 1.0\n Rb Rb1 4 0.17 0.25 0.59 1.0\n Mn Mn2 4 0.23 0.25 0.92 1.0\n O O3 8 0.19 0.53 0.35 1.0\n O O4 4 0.03 0.25 0.92 1.0\n O O5 4 0.21 0.75 0.57 1.0\n", + "cif_p1": "data_Rb2MnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 8.14\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnO4\n_chemical_formula_sum 'Rb8 Mn4 O16'\n_cell_volume 548.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.75 0.83 0.59 1.0\n Rb Rb5 1 0.25 0.17 0.41 1.0\n Rb Rb6 1 0.75 0.33 0.91 1.0\n Rb Rb7 1 0.25 0.67 0.09 1.0\n Rb Rb8 1 0.75 0.51 0.3 1.0\n Rb Rb9 1 0.25 0.49 0.7 1.0\n Rb Rb10 1 0.75 0.01 0.2 1.0\n Rb Rb11 1 0.25 0.99 0.8 1.0\n Mn Mn0 1 0.75 0.77 0.92 1.0\n Mn Mn1 1 0.25 0.23 0.08 1.0\n Mn Mn2 1 0.75 0.27 0.58 1.0\n Mn Mn3 1 0.25 0.73 0.42 1.0\n O O12 1 0.75 0.21 0.43 1.0\n O O13 1 0.25 0.79 0.57 1.0\n O O14 1 0.75 0.71 0.07 1.0\n O O15 1 0.25 0.29 0.93 1.0\n O O16 1 0.75 0.97 0.92 1.0\n O O17 1 0.25 0.03 0.08 1.0\n O O18 1 0.75 0.47 0.58 1.0\n O O19 1 0.25 0.53 0.42 1.0\n O O20 1 0.97 0.69 0.85 1.0\n O O21 1 0.47 0.31 0.15 1.0\n O O22 1 0.53 0.19 0.65 1.0\n O O23 1 0.03 0.81 0.35 1.0\n O O24 1 0.03 0.31 0.15 1.0\n O O25 1 0.53 0.69 0.85 1.0\n O O26 1 0.47 0.81 0.35 1.0\n O O27 1 0.97 0.19 0.65 1.0\n", + "zmatrix": "Rb\nRb 1 6.5\nRb 1 5.4 2 64\nRb 2 5.4 1 64 3 180\nRb 1 4.1 4 38 2 58\nRb 2 4.1 3 38 1 -58\nRb 2 4.1 5 60 4 106\nRb 1 4.1 6 60 3 -106\nMn 3 3.5 1 43 8 -50\nMn 4 3.5 2 43 7 50\nMn 5 3.6 3 21 2 -51\nMn 6 3.6 4 21 1 51\nO 11 1.7 5 51 7 0\nO 12 1.7 6 51 8 0\nO 5 3.0 4 49 10 115\nO 6 3.0 3 49 9 -115\nO 9 1.7 8 61 1 92\nO 10 1.7 7 61 2 -92\nO 11 1.7 13 109 1 0\nO 12 1.7 14 109 2 0\nO 9 1.7 17 111 3 60\nO 10 1.7 18 111 5 9\nO 11 1.7 13 109 19 121\nO 12 1.7 14 109 20 121\nO 10 1.7 22 108 18 121\nO 9 1.7 21 108 17 121\nO 12 1.7 24 108 14 -119\nO 11 1.7 23 108 13 -119", + "mbid": "mb-log-kvrh-02635", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Rb Mn Mn Mn Mn O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Rb Mn Mn Mn Mn O O O O O O O O O O O O O O O O 6.16 8.14 10.94 90 90 90", + "crystal_text_llm": "6.2 8.1 10.9\n90 90 90\nRb\n0.75 0.83 0.59\nRb\n0.25 0.17 0.41\nRb\n0.75 0.33 0.91\nRb\n0.25 0.67 0.09\nRb\n0.75 0.51 0.30\nRb\n0.25 0.49 0.70\nRb\n0.75 0.01 0.20\nRb\n0.25 0.99 0.80\nMn\n0.75 0.77 0.92\nMn\n0.25 0.23 0.08\nMn\n0.75 0.27 0.58\nMn\n0.25 0.73 0.42\nO\n0.75 0.21 0.43\nO\n0.25 0.79 0.57\nO\n0.75 0.71 0.07\nO\n0.25 0.29 0.93\nO\n0.75 0.97 0.92\nO\n0.25 0.03 0.08\nO\n0.75 0.47 0.58\nO\n0.25 0.53 0.42\nO\n0.97 0.69 0.85\nO\n0.47 0.31 0.15\nO\n0.53 0.19 0.65\nO\n0.03 0.81 0.35\nO\n0.03 0.31 0.15\nO\n0.53 0.69 0.85\nO\n0.47 0.81 0.35\nO\n0.97 0.19 0.65", + "slices": "Rb Rb Rb Rb Rb Rb Rb Rb Mn Mn Mn Mn O O O O O O O O O O O O O O O O 0 26 o o o 0 13 o o o 0 13 + o o 0 11 o o o 0 11 + o o 0 25 o o o 0 22 o + o 0 23 + o o 0 18 o o o 0 20 o o o 0 8 o o o 0 12 o + o 0 10 o + o 0 27 o + o 0 16 o o o 1 23 o - o 1 24 o o o 1 27 - o o 1 12 - o o 1 12 o o o 1 10 - o o 1 10 o o o 1 17 o o o 1 26 o - o 1 13 o - o 1 11 o - o 1 21 o o o 1 9 o o o 1 22 o o o 1 19 o o o 2 22 o o o 2 21 o o + 2 9 o o + 2 9 + o + 2 15 o o o 2 15 + o o 2 25 o o o 2 27 o o o 2 10 o o o 2 24 + o + 2 16 o - o 2 20 o o o 2 18 o o o 2 14 o o + 2 8 o o o 3 24 o o o 3 14 - o o 3 14 o o o 3 20 - o - 3 8 - o - 3 8 o o - 3 23 o o o 3 9 o o o 3 15 o o - 3 21 o o o 3 19 o o o 3 17 o + o 3 25 o o - 3 26 o o o 3 11 o o o 4 21 o o o 4 26 o o o 4 19 o o o 4 19 + o o 4 24 + o o 4 18 o o o 4 12 o o o 4 14 o o o 4 23 + o o 5 27 - o o 5 18 - o o 5 18 o o o 5 20 - o o 5 22 o o o 5 15 o o o 5 19 o o o 5 13 o o o 5 25 o o o 6 26 o - o 6 21 o o o 6 17 o o o 6 17 + o o 6 14 o - o 6 16 o - - 6 23 + - o 6 24 + o o 6 12 o o o 7 20 - o o 7 16 - o o 7 16 o o o 7 27 - + o 7 13 o o o 7 25 o o o 7 22 o + o 7 17 o + + 7 15 o + o 8 25 o o o 8 20 o o o 8 14 o o + 8 16 o o o 9 24 o o o 9 17 o o o 9 15 o o - 9 21 o o o 10 22 o o o 10 12 o o o 10 27 o o o 10 18 o o o 11 23 o o o 11 19 o o o 11 26 o o o 11 13 o o o " + }, + { + "local_env": "P-1\nSr (2i) [N][Sr][N].[N][Sr].[N]\nSr (2i) [N][Sr][N].[N][Sr].[N].[N]\nSr (2i) [N][Sr][N].[N][Sr][N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N].[N]\nTi (2i) [N][Ti]([N])([N])[N]\nN (2i) [Sr][N]1([Sr])[Ti][Sr][Sr]1\nN (2i) [Sr][Ti][N]([Sr])([Sr])[Sr]\nN (2i) [Sr][Ti][N]1([Sr])[Sr][Sr]1\nN (2i) [Ti][N]1([Sr])[Sr][Sr]1", + "composition": "N8Sr8Ti2", + "cif_symmetrized": "data_Sr4TiN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.36\n_cell_length_b 6.46\n_cell_length_c 9.36\n_cell_angle_alpha 72.26\n_cell_angle_beta 80.08\n_cell_angle_gamma 67.72\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sr4TiN4\n_chemical_formula_sum 'Sr8 Ti2 N8'\n_cell_volume 337.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.22 0.43 0.84 1.0\n Sr Sr1 2 0.23 0.96 0.62 1.0\n Sr Sr2 2 0.27 0.78 0.03 1.0\n Sr Sr3 2 0.27 0.51 0.43 1.0\n Ti Ti4 2 0.28 0.15 0.24 1.0\n N N5 2 0.04 0.29 0.39 1.0\n N N6 2 0.1 0.18 0.08 1.0\n N N7 2 0.47 0.35 0.19 1.0\n N N8 2 0.47 0.84 0.35 1.0\n", + "cif_p1": "data_Sr4TiN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.46\n_cell_length_c 9.36\n_cell_angle_alpha 72.26\n_cell_angle_beta 80.08\n_cell_angle_gamma 67.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4TiN4\n_chemical_formula_sum 'Sr8 Ti2 N8'\n_cell_volume 337.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.78 0.57 0.16 1.0\n Sr Sr1 1 0.22 0.43 0.84 1.0\n Sr Sr2 1 0.73 0.22 0.97 1.0\n Sr Sr3 1 0.27 0.78 0.03 1.0\n Sr Sr4 1 0.73 0.49 0.57 1.0\n Sr Sr5 1 0.27 0.51 0.43 1.0\n Sr Sr6 1 0.23 0.96 0.62 1.0\n Sr Sr7 1 0.77 0.04 0.38 1.0\n Ti Ti8 1 0.72 0.85 0.76 1.0\n Ti Ti9 1 0.28 0.15 0.24 1.0\n N N10 1 0.96 0.71 0.61 1.0\n N N11 1 0.04 0.29 0.39 1.0\n N N12 1 0.9 0.82 0.92 1.0\n N N13 1 0.1 0.18 0.08 1.0\n N N14 1 0.53 0.65 0.81 1.0\n N N15 1 0.47 0.35 0.19 1.0\n N N16 1 0.47 0.84 0.35 1.0\n N N17 1 0.53 0.16 0.65 1.0\n", + "zmatrix": "Sr\nSr 1 6.7\nSr 2 3.3 1 85\nSr 1 3.3 2 85 3 180\nSr 3 3.6 1 9 2 -76\nSr 5 3.3 4 36 2 17\nSr 2 3.4 5 58 6 -78\nSr 1 3.4 6 58 5 78\nTi 5 3.3 7 59 3 -63\nTi 6 3.3 8 59 4 63\nN 9 2.0 5 52 7 -139\nN 10 2.0 6 52 8 139\nN 9 2.0 11 103 3 86\nN 10 2.0 12 103 4 -86\nN 9 2.0 3 38 5 69\nN 10 2.0 4 38 6 -69\nN 6 2.7 5 53 7 59\nN 5 2.7 6 53 8 -59", + "mbid": "mb-log-kvrh-02648", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Sr Sr Ti Ti N N N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Sr Sr Ti Ti N N N N N N N N 6.36 6.46 9.36 72 80 67", + "crystal_text_llm": "6.4 6.5 9.4\n72 80 67\nSr\n0.78 0.57 0.16\nSr\n0.22 0.43 0.84\nSr\n0.73 0.22 0.97\nSr\n0.27 0.78 0.03\nSr\n0.73 0.49 0.57\nSr\n0.27 0.51 0.43\nSr\n0.23 0.96 0.62\nSr\n0.77 0.04 0.38\nTi\n0.72 0.85 0.76\nTi\n0.28 0.15 0.24\nN\n0.96 0.71 0.61\nN\n0.04 0.29 0.39\nN\n0.90 0.82 0.92\nN\n0.10 0.18 0.08\nN\n0.53 0.65 0.81\nN\n0.47 0.35 0.19\nN\n0.47 0.84 0.35\nN\n0.53 0.16 0.65", + "slices": "Sr Sr Sr Sr Sr Sr Sr Sr Ti Ti N N N N N N N N 0 15 o o o 0 16 o o o 0 13 + o o 0 11 + o o 0 12 o o - 1 13 o o + 1 10 - o o 1 12 - o o 1 17 o o o 1 14 o o o 2 14 o o o 2 15 o o + 2 12 o - o 2 13 + o + 3 12 - o - 3 13 o + o 3 14 o o - 3 15 o o o 4 17 o o o 4 16 o o o 4 14 o o o 4 11 + o o 4 10 o o o 5 11 o o o 5 10 - o o 5 15 o o o 5 17 o o o 5 16 o o o 6 10 - o o 6 11 o + o 6 16 o o o 6 14 o o o 6 17 o + o 7 16 o - o 7 15 o o o 7 17 o o o 7 10 o - o 7 11 + o o 8 14 o o o 8 17 o + o 8 10 o o o 8 12 o o o 9 13 o o o 9 11 o o o 9 16 o - o 9 15 o o o " + }, + { + "local_env": "I4/mmm\nZr (1a) [In]1[In]2[In]3[In]4[Zr]561([In]2[In]34)[In][In]1[In]6[In]2[In]5[In]12\nIn (1b) [Zr]1=[In]2[In]3[Zr]4[In]3[In]2=[Zr]2[In]3=[In]1[In]1[Zr]([In]31)[In]42\nIn (2d) [In]12[Zr]3[In]2[In]2[In]4[Zr]1[In]3[In]1[In]3[Zr]4[In]4[In]2[Zr@@]134", + "composition": "In3Zr", + "cif_symmetrized": "data_ZrIn3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ZrIn3\n_chemical_formula_sum 'Zr2 In6'\n_cell_volume 183.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n In In1 4 0.0 0.5 0.25 1.0\n In In2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 5.83\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIn3\n_chemical_formula_sum 'Zr1 In3'\n_cell_volume 91.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n In In1 1 0.75 0.25 0.5 1.0\n In In2 1 0.25 0.75 0.5 1.0\n In In3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Zr\nIn 1 3.3\nIn 2 3.0 1 62\nIn 1 3.0 2 62 3 74", + "mbid": "mb-log-kvrh-02652", + "atom_sequences": "Zr In In In", + "atom_sequences_plusplus": "Zr In In In 4.3 4.3 5.83 111 111 90", + "crystal_text_llm": "4.3 4.3 5.8\n111 111 89\nZr\n0.00 0.00 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nIn\n0.50 0.50 0.00", + "slices": "Zr In In In 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + " + }, + { + "local_env": "Pnma\nCo (4c) P1234[Co@]56[Co@@]73P389[Co@@]%102[Co@@]21[Co]1%116P6%125[Co]5%1343P321[Co]8%105[Co]%11%123[Co]796%13\nP (4c) [Co]1234[Co]567[Co]893P345[Co]451[Co]123[Co@]25[Co@@]74[Co@]68[Co@]912\nCo (4c) [Co]1P2[Co]3[Co@]45[Co]6P1[Co]1782[P@]34[Co]P1[Co]7[P@@]568", + "composition": "Co8P4", + "cif_symmetrized": "data_Co2P\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.52\n_cell_length_b 3.51\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Co2P\n_chemical_formula_sum 'Co8 P4'\n_cell_volume 127.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.03 0.75 0.67 1.0\n Co Co1 4 0.14 0.75 0.07 1.0\n P P2 4 0.25 0.25 0.88 1.0\n", + "cif_p1": "data_Co2P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 5.52\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2P\n_chemical_formula_sum 'Co8 P4'\n_cell_volume 127.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.75 0.03 0.33 1.0\n Co Co5 1 0.25 0.97 0.67 1.0\n Co Co6 1 0.75 0.53 0.17 1.0\n Co Co7 1 0.25 0.47 0.83 1.0\n Co Co8 1 0.25 0.36 0.43 1.0\n Co Co9 1 0.75 0.64 0.57 1.0\n Co Co10 1 0.25 0.86 0.07 1.0\n Co Co11 1 0.75 0.14 0.93 1.0\n P P0 1 0.25 0.75 0.38 1.0\n P P1 1 0.75 0.25 0.62 1.0\n P P2 1 0.25 0.25 0.12 1.0\n P P3 1 0.75 0.75 0.88 1.0\n", + "zmatrix": "Co\nCo 1 5.9\nCo 1 3.0 2 47\nCo 2 3.0 1 47 3 -180\nCo 1 2.6 3 57 4 30\nCo 5 2.5 2 44 4 -86\nCo 3 2.6 5 89 6 -97\nCo 4 2.6 6 89 5 97\nP 7 2.1 5 33 6 -46\nP 8 2.1 6 33 5 46\nP 5 2.1 3 58 1 -72\nP 6 2.1 4 58 2 72", + "mbid": "mb-log-kvrh-02658", + "atom_sequences": "Co Co Co Co Co Co Co Co P P P P", + "atom_sequences_plusplus": "Co Co Co Co Co Co Co Co P P P P 3.51 5.52 6.59 90 90 90", + "crystal_text_llm": "3.5 5.5 6.6\n90 90 90\nCo\n0.75 0.03 0.33\nCo\n0.25 0.97 0.67\nCo\n0.75 0.53 0.17\nCo\n0.25 0.47 0.83\nCo\n0.25 0.36 0.43\nCo\n0.75 0.64 0.57\nCo\n0.25 0.86 0.07\nCo\n0.75 0.14 0.93\nP\n0.25 0.75 0.38\nP\n0.75 0.25 0.62\nP\n0.25 0.25 0.12\nP\n0.75 0.75 0.88", + "slices": "Co Co Co Co Co Co Co Co P P P P 0 6 o - o 0 6 + - o 0 8 o - o 0 8 + - o 0 1 o - o 0 1 + - o 0 10 o o o 0 10 + o o 0 4 o o o 0 4 + o o 0 2 o - o 0 2 o o o 0 5 o - o 0 7 o o - 0 9 o o o 1 5 - o o 1 5 o o o 1 11 - o o 1 11 o o o 1 9 - + o 1 9 o + o 1 7 - + o 1 7 o + o 1 8 o o o 1 6 o o + 1 3 o o o 1 3 o + o 1 4 o + o 2 10 o o o 2 10 + o o 2 3 o o - 2 3 + o - 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 2 8 o o o 2 8 + o o 2 7 o o - 2 11 o o - 2 5 o o o 3 9 - o o 3 9 o o o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 3 11 - o o 3 11 o o o 3 4 o o o 3 10 o o + 3 6 o o + 4 9 - o o 4 9 o o o 4 5 - o o 4 5 o o o 4 10 o o o 4 8 o o o 5 8 o o o 5 8 + o o 5 9 o o o 5 11 o o o 6 11 - o - 6 11 o o - 6 7 - + - 6 7 o + - 6 8 o o o 6 10 o + o 7 10 o o + 7 10 + o + 7 11 o - o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba][As]1[Ru@]23[Ru@@]41[As]1[Ru@]54[Ru@]3([As]2[Ba][As]2[Ru@@]34[Ru@]62[As]2[Ru@@]76[Ru@]4([As]3[Ba])[As]7[Ba]2)[As]5[Ba]1\nRu (2d) [Ru]1[As]2[Ru]3[Ru]4562[As]1[Ru]4[As]6[Ru][As]35\nAs (2e) [Ru]1[Ru]2[As]3[Ru]1[Ru]23", + "composition": "As2BaRu2", + "cif_symmetrized": "data_Ba(AsRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 12.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsRu)2\n_chemical_formula_sum 'Ba2 As4 Ru4'\n_cell_volume 219.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.35 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(AsRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.89\n_cell_angle_alpha 107.77\n_cell_angle_beta 107.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsRu)2\n_chemical_formula_sum 'Ba1 As2 Ru2'\n_cell_volume 109.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n As As1 1 0.35 0.35 0.7 1.0\n As As2 1 0.65 0.65 0.3 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nAs 1 4.3\nAs 1 3.5 2 58\nRu 3 2.4 2 38 1 90\nRu 2 2.4 3 38 4 180", + "mbid": "mb-log-kvrh-02659", + "atom_sequences": "Ba As As Ru Ru", + "atom_sequences_plusplus": "Ba As As Ru Ru 4.21 4.21 6.89 107 107 90", + "crystal_text_llm": "4.2 4.2 6.9\n107 107 89\nBa\n0.00 0.00 0.00\nAs\n0.35 0.35 0.70\nAs\n0.65 0.65 0.30\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", + "slices": "Ba As As Ru Ru 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pm-3m\nHg (1a) [Hg][Sr][Hg][Sr][Hg][Sr][Hg]12[Sr][Hg]([Sr][Hg])[Sr][Hg]([Sr]1)[Sr]2\nSr (1b) [Hg][Sr][Hg][Sr][Hg]1[Sr][Hg][Sr][Hg]([Sr]1)([Sr][Hg])[Sr][Hg].[Hg]", + "composition": "HgSr", + "cif_symmetrized": "data_SrHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrHg\n_chemical_formula_sum 'Sr1 Hg1'\n_cell_volume 65.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHg\n_chemical_formula_sum 'Sr1 Hg1'\n_cell_volume 65.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nHg 1 3.5", + "mbid": "mb-log-kvrh-02666", + "atom_sequences": "Sr Hg", + "atom_sequences_plusplus": "Sr Hg 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSr\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Sr Hg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnma\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=S", + "composition": "Cs8O16S4", + "cif_symmetrized": "data_Cs2SO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.42\n_cell_length_b 6.35\n_cell_length_c 11.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Cs2SO4\n_chemical_formula_sum 'Cs8 S4 O16'\n_cell_volume 596.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.01 0.75 0.7 1.0\n Cs Cs1 4 0.18 0.25 0.91 1.0\n S S2 4 0.25 0.25 0.58 1.0\n O O3 8 0.19 0.56 0.15 1.0\n O O4 4 0.07 0.25 0.58 1.0\n O O5 4 0.2 0.75 0.96 1.0\n", + "cif_p1": "data_Cs2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 8.42\n_cell_length_c 11.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2SO4\n_chemical_formula_sum 'Cs8 S4 O16'\n_cell_volume 596.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.75 0.32 0.59 1.0\n Cs Cs1 1 0.25 0.68 0.41 1.0\n Cs Cs2 1 0.75 0.82 0.91 1.0\n Cs Cs3 1 0.25 0.18 0.09 1.0\n Cs Cs4 1 0.25 0.99 0.7 1.0\n Cs Cs5 1 0.75 0.01 0.3 1.0\n Cs Cs6 1 0.25 0.49 0.8 1.0\n Cs Cs7 1 0.75 0.51 0.2 1.0\n S S8 1 0.75 0.75 0.58 1.0\n S S9 1 0.25 0.25 0.42 1.0\n S S10 1 0.75 0.25 0.92 1.0\n S S11 1 0.25 0.75 0.08 1.0\n O O12 1 0.75 0.93 0.58 1.0\n O O13 1 0.25 0.07 0.42 1.0\n O O14 1 0.75 0.43 0.92 1.0\n O O15 1 0.25 0.57 0.08 1.0\n O O16 1 0.75 0.7 0.46 1.0\n O O17 1 0.25 0.3 0.54 1.0\n O O18 1 0.75 0.2 0.04 1.0\n O O19 1 0.25 0.8 0.96 1.0\n O O20 1 0.94 0.69 0.65 1.0\n O O21 1 0.44 0.31 0.35 1.0\n O O22 1 0.56 0.19 0.85 1.0\n O O23 1 0.06 0.81 0.15 1.0\n O O24 1 0.06 0.31 0.35 1.0\n O O25 1 0.56 0.69 0.65 1.0\n O O26 1 0.44 0.81 0.15 1.0\n O O27 1 0.94 0.19 0.85 1.0\n", + "zmatrix": "Cs\nCs 1 4.8\nCs 1 5.5 2 78\nCs 2 5.5 1 78 3 180\nCs 2 4.1 3 39 1 169\nCs 1 4.1 4 39 2 -169\nCs 1 4.2 5 41 3 84\nCs 2 4.2 6 41 4 -84\nS 1 3.6 3 41 2 43\nS 2 3.6 4 41 1 -43\nS 1 3.7 7 60 3 72\nS 2 3.7 8 60 4 -72\nO 9 1.5 5 59 3 -92\nO 10 1.5 6 59 4 92\nO 11 1.5 3 0 7 -111\nO 12 1.5 4 0 8 111\nO 9 1.5 13 110 2 59\nO 10 1.5 14 110 1 -59\nO 8 3.1 4 47 6 61\nO 7 3.1 3 47 5 -61\nO 9 1.5 13 109 17 120\nO 10 1.5 14 109 18 120\nO 11 1.5 15 109 7 9\nO 12 1.5 16 109 2 -60\nO 10 1.5 14 109 18 -120\nO 9 1.5 13 109 17 -120\nO 12 1.5 16 109 24 120\nO 11 1.5 15 109 23 120", + "mbid": "mb-log-kvrh-02669", + "atom_sequences": "Cs Cs Cs Cs Cs Cs Cs Cs S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cs Cs Cs Cs Cs Cs Cs Cs S S S S O O O O O O O O O O O O O O O O 6.35 8.42 11.13 90 90 90", + "crystal_text_llm": "6.4 8.4 11.1\n90 90 90\nCs\n0.75 0.32 0.59\nCs\n0.25 0.68 0.41\nCs\n0.75 0.82 0.91\nCs\n0.25 0.18 0.09\nCs\n0.25 0.99 0.70\nCs\n0.75 0.01 0.30\nCs\n0.25 0.49 0.80\nCs\n0.75 0.51 0.20\nS\n0.75 0.75 0.58\nS\n0.25 0.25 0.42\nS\n0.75 0.25 0.92\nS\n0.25 0.75 0.08\nO\n0.75 0.93 0.58\nO\n0.25 0.07 0.42\nO\n0.75 0.43 0.92\nO\n0.25 0.57 0.08\nO\n0.75 0.70 0.46\nO\n0.25 0.30 0.54\nO\n0.75 0.20 0.04\nO\n0.25 0.80 0.96\nO\n0.94 0.69 0.65\nO\n0.44 0.31 0.35\nO\n0.56 0.19 0.85\nO\n0.06 0.81 0.15\nO\n0.06 0.31 0.35\nO\n0.56 0.69 0.65\nO\n0.44 0.81 0.15\nO\n0.94 0.19 0.85", + "slices": "Cs Cs Cs Cs Cs Cs Cs Cs S S S S O O O O O O O O O O O O O O O O 0 21 o o o 0 17 o o o 0 17 + o o 0 9 o o o 0 9 + o o 0 22 o o o 0 25 o o o 0 24 + o o 0 12 o - o 0 27 o o o 0 10 o o o 0 16 o o o 0 8 o o o 0 20 o o o 0 14 o o o 1 24 o o o 1 23 o o o 1 20 - o o 1 16 - o o 1 16 o o o 1 8 - o o 1 8 o o o 1 21 o o o 1 15 o o o 1 17 o o o 1 9 o o o 1 26 o o o 1 11 o o o 1 13 o + o 1 25 o o o 2 25 o o o 2 26 o o + 2 11 o o + 2 11 + o + 2 19 o o o 2 19 + o o 2 22 o + o 2 20 o o o 2 8 o o o 2 23 + o + 2 14 o o o 2 27 o + o 2 12 o o o 2 18 o + + 2 10 o + o 3 23 o - o 3 18 - o o 3 18 o o o 3 27 - o - 3 10 - o - 3 10 o o - 3 24 o o o 3 11 o - o 3 19 o - - 3 13 o o o 3 26 o - o 3 15 o o o 3 22 o o - 3 21 o o o 3 9 o o o 4 20 - o o 4 12 - o o 4 12 o o o 4 27 - + o 4 25 o o o 4 19 o o o 4 17 o + o 4 13 o + o 4 9 o + o 4 22 o + o 5 26 o - o 5 21 o o o 5 13 o o o 5 13 + o o 5 23 + - o 5 16 o - o 5 12 o - o 5 8 o - o 5 18 o o o 5 24 + o o 6 27 - o o 6 14 - o o 6 14 o o o 6 20 - o o 6 17 o o o 6 22 o o o 6 25 o o o 6 15 o o + 6 11 o o + 6 19 o o o 7 21 o o o 7 26 o o o 7 15 o o o 7 15 + o o 7 18 o o o 7 14 o o - 7 10 o o - 7 24 + o o 7 23 + o o 7 16 o o o 8 25 o o o 8 16 o o o 8 20 o o o 8 12 o o o 9 24 o o o 9 13 o o o 9 21 o o o 9 17 o o o 10 22 o o o 10 27 o o o 10 18 o o + 10 14 o o o 11 23 o o o 11 15 o o o 11 19 o o - 11 26 o o o " + }, + { + "local_env": "P6_3/mmc\nOs (2a) [Zr]1234[Zr]567[Os]89%102[Zr]2%111[Os]1%12%133[Os]3%1445[Zr]456[Os]6%1578[Os]789%11[Zr]921[Os]%13%144([Os]%10%12367)[Zr]5%1589\nZr (4f) [Zr]12345[Os]6789[Os]%10%11%121[Os]1%13%142[Os]2%15%163[Os]3%17%184[Os]456([Zr]7%10123)[Os]128[Zr]359%11[Os]6%12%13[Zr]78%14%15[Os]9%16%17[Zr]%10%1841[Os]123[Os]567[Os]89%101\nOs (6h) [Os]12345[Os]6789[Os]%10%11%122[Os]2%13%141[Os]136%10[Zr]367[Os]7%10%155[Os]5%16%174[Zr]8%11([Zr]9375)[Zr]%12%13%16[Zr]%14%15%17[Zr]216%10", + "composition": "Os8Zr4", + "cif_symmetrized": "data_ZrOs2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrOs2\n_chemical_formula_sum 'Zr4 Os8'\n_cell_volume 205.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.07 1.0\n Os Os1 6 0.17 0.35 0.75 1.0\n Os Os2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOs2\n_chemical_formula_sum 'Zr4 Os8'\n_cell_volume 205.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.67 0.33 0.57 1.0\n Zr Zr1 1 0.33 0.67 0.43 1.0\n Zr Zr2 1 0.33 0.67 0.07 1.0\n Zr Zr3 1 0.67 0.33 0.93 1.0\n Os Os4 1 0.0 0.0 0.5 1.0\n Os Os5 1 0.0 0.0 0.0 1.0\n Os Os6 1 0.17 0.35 0.75 1.0\n Os Os7 1 0.17 0.83 0.75 1.0\n Os Os8 1 0.65 0.83 0.75 1.0\n Os Os9 1 0.83 0.65 0.25 1.0\n Os Os10 1 0.83 0.17 0.25 1.0\n Os Os11 1 0.35 0.17 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 3.2\nZr 2 3.2 1 111\nZr 1 3.2 2 111 3 180\nOs 2 3.1 1 58 3 90\nOs 3 3.1 5 62 2 180\nOs 5 2.7 1 64 4 35\nOs 7 2.5 2 66 5 -147\nOs 7 2.5 8 60 4 -35\nOs 2 3.1 3 59 1 29\nOs 10 2.5 1 66 5 -92\nOs 10 2.5 11 60 5 -30", + "mbid": "mb-log-kvrh-02676", + "atom_sequences": "Zr Zr Zr Zr Os Os Os Os Os Os Os Os", + "atom_sequences_plusplus": "Zr Zr Zr Zr Os Os Os Os Os Os Os Os 5.24 5.24 8.61 90 90 120", + "crystal_text_llm": "5.2 5.2 8.6\n90 90 120\nZr\n0.67 0.33 0.57\nZr\n0.33 0.67 0.43\nZr\n0.33 0.67 0.07\nZr\n0.67 0.33 0.93\nOs\n0.00 0.00 0.50\nOs\n0.00 0.00 0.00\nOs\n0.17 0.35 0.75\nOs\n0.17 0.83 0.75\nOs\n0.65 0.83 0.75\nOs\n0.83 0.65 0.25\nOs\n0.83 0.17 0.25\nOs\n0.35 0.17 0.25", + "slices": "Zr Zr Zr Zr Os Os Os Os Os Os Os Os 0 11 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 7 o - o 0 7 + o o 0 9 o o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 11 o + o 1 11 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 7 o o o 1 6 o o o 1 2 o o o 1 8 o o o 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 7 o o - 2 11 o + o 2 11 o o o 2 6 o o - 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 9 o o + 3 10 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "Pnma\nIn (4c) [Ca]1[Pt]23[Ca][Pt]451[Ca][Pt]16([In]3)[In]5[Pt]([In]2)([Ca]4)([Ca]1)[Ca]6\nPt (4c) [Ca][In]1[Ca][Pt]21([Ca])([In])[In]1[Ca][In]2[Ca]1\nCa (4c) [In]1[Pt]2[In][Pt]34[In][Pt]5[In][Pt]1[In][Pt]([Ca]2)([Ca]3)([Ca]4)[In]5", + "composition": "Ca4In4Pt4", + "cif_symmetrized": "data_CaInPt\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.33\n_cell_length_b 4.41\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaInPt\n_chemical_formula_sum 'Ca4 In4 Pt4'\n_cell_volume 275.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.03 0.25 0.32 1.0\n In In1 4 0.15 0.25 0.93 1.0\n Pt Pt2 4 0.23 0.75 0.12 1.0\n", + "cif_p1": "data_CaInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 7.33\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInPt\n_chemical_formula_sum 'Ca4 In4 Pt4'\n_cell_volume 275.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.03 0.68 1.0\n Ca Ca1 1 0.25 0.53 0.82 1.0\n Ca Ca2 1 0.75 0.97 0.32 1.0\n Ca Ca3 1 0.75 0.47 0.18 1.0\n In In4 1 0.75 0.35 0.57 1.0\n In In5 1 0.25 0.15 0.07 1.0\n In In6 1 0.75 0.85 0.93 1.0\n In In7 1 0.25 0.65 0.43 1.0\n Pt Pt8 1 0.75 0.23 0.88 1.0\n Pt Pt9 1 0.75 0.73 0.62 1.0\n Pt Pt10 1 0.25 0.77 0.12 1.0\n Pt Pt11 1 0.25 0.27 0.38 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCa 2 5.8 1 107\nCa 3 3.9 1 45 2 180\nIn 1 3.4 2 55 4 30\nIn 4 3.4 5 96 1 -6\nIn 2 3.4 5 92 3 -59\nIn 5 3.3 3 42 4 -87\nPt 5 2.8 2 60 1 -67\nPt 7 2.8 8 26 5 55\nPt 8 2.8 4 60 3 67\nPt 6 2.8 5 26 8 -55", + "mbid": "mb-log-kvrh-02680", + "atom_sequences": "Ca Ca Ca Ca In In In In Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ca Ca Ca Ca In In In In Pt Pt Pt Pt 4.41 7.33 8.53 90 90 90", + "crystal_text_llm": "4.4 7.3 8.5\n90 90 90\nCa\n0.25 0.03 0.68\nCa\n0.25 0.53 0.82\nCa\n0.75 0.97 0.32\nCa\n0.75 0.47 0.18\nIn\n0.75 0.35 0.57\nIn\n0.25 0.15 0.07\nIn\n0.75 0.85 0.93\nIn\n0.25 0.65 0.43\nPt\n0.75 0.23 0.88\nPt\n0.75 0.73 0.62\nPt\n0.25 0.77 0.12\nPt\n0.25 0.27 0.38", + "slices": "Ca Ca Ca Ca In In In In Pt Pt Pt Pt 0 9 - - o 0 9 o - o 0 2 - - o 0 2 o - o 0 6 - - o 0 6 o - o 0 4 - o o 0 4 o o o 0 8 - o o 0 8 o o o 0 7 o - o 0 11 o o o 0 5 o o + 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 8 - o o 1 8 o o o 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o o o 1 5 o o + 1 7 o o o 1 10 o o + 2 10 o o o 2 10 + o o 2 7 o o o 2 7 + o o 2 5 o + o 2 5 + + o 2 11 o + o 2 11 + + o 2 6 o o - 2 9 o o o 2 4 o + o 3 5 o o o 3 5 + o o 3 11 o o o 3 11 + o o 3 10 o o o 3 10 + o o 3 7 o o o 3 7 + o o 3 8 o o - 3 4 o o o 3 6 o o - 4 11 o o o 4 11 + o o 4 7 o o o 4 7 + o o 4 8 o o o 4 9 o o o 5 6 - - - 5 6 o - - 5 8 - o - 5 8 o o - 5 10 o - o 5 11 o o o 6 10 o o + 6 10 + o + 6 9 o o o 6 8 o + o 7 9 - o o 7 9 o o o 7 11 o o o 7 10 o o o " + }, + { + "local_env": "Immm\nAu (1a) [O][Au][O]\nRb (1d) [O][Rb].[O]\nO (2g) [Rb]O[Au]([Rb])[Rb]\nRb (2h) [Rb][Au]O[Rb].[O][Au].[Au].[Au].[Au].[Au]\nAu (2i) [Rb][Au]([Rb])[Rb].[Rb][Au]([Rb])[Rb].[Rb][Au]([Rb])[Rb].[Rb]\nAu (2j) [Rb][Au]([Rb])([Rb])([Rb])([Rb])[Rb].[Rb][Rb].[Au].[Au]\nRb (4l) [Rb]O[Au].[Rb].[Au].[Au].[Au].[Au].[Au].[Au]", + "composition": "Au5O2Rb7", + "cif_symmetrized": "data_Rb7Au5O2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 5.81\n_cell_length_b 9.48\n_cell_length_c 16.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Rb7Au5O2\n_chemical_formula_sum 'Rb14 Au10 O4'\n_cell_volume 935.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 8 0.0 0.22 0.17 1.0\n Rb Rb1 4 0.0 0.29 0.5 1.0\n Rb Rb2 2 0.0 0.5 0.0 1.0\n Au Au3 4 0.0 0.0 0.35 1.0\n Au Au4 4 0.0 0.5 0.31 1.0\n Au Au5 2 0.0 0.0 0.0 1.0\n O O6 4 0.0 0.22 0.0 1.0\n", + "cif_p1": "data_Rb7Au5O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 9.48\n_cell_length_c 10.15\n_cell_angle_alpha 117.83\n_cell_angle_beta 106.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb7Au5O2\n_chemical_formula_sum 'Rb7 Au5 O2'\n_cell_volume 467.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.83 0.61 0.67 1.0\n Rb Rb1 1 0.5 0.79 0.0 1.0\n Rb Rb2 1 0.83 0.06 0.67 1.0\n Rb Rb3 1 0.17 0.39 0.33 1.0\n Rb Rb4 1 0.17 0.94 0.33 1.0\n Rb Rb5 1 0.5 0.21 0.0 1.0\n Rb Rb6 1 0.0 0.5 0.0 1.0\n Au Au7 1 0.65 0.65 0.3 1.0\n Au Au8 1 0.31 0.81 0.61 1.0\n Au Au9 1 0.0 0.0 0.0 1.0\n Au Au10 1 0.35 0.35 0.7 1.0\n Au Au11 1 0.69 0.19 0.39 1.0\n O O12 1 0.0 0.78 0.0 1.0\n O O13 1 0.0 0.22 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 7.5\nRb 1 5.3 2 130\nRb 1 4.1 3 83 2 46\nRb 2 4.1 4 52 1 -87\nRb 4 4.1 2 54 1 -93\nRb 5 3.9 4 47 6 46\nAu 1 3.7 6 41 2 0\nAu 4 3.6 5 42 1 46\nAu 4 3.5 6 55 7 98\nAu 4 3.7 3 36 1 -83\nAu 1 3.6 3 42 4 -46\nO 7 2.7 5 47 2 -55\nO 10 2.0 7 0 4 -158", + "mbid": "mb-log-kvrh-02689", + "atom_sequences": "Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au O O 5.81 9.48 10.15 117 106 90", + "crystal_text_llm": "5.8 9.5 10.2\n117 106 89\nRb\n0.83 0.61 0.67\nRb\n0.50 0.79 0.00\nRb\n0.83 0.06 0.67\nRb\n0.17 0.39 0.33\nRb\n0.17 0.94 0.33\nRb\n0.50 0.21 0.00\nRb\n0.00 0.50 0.00\nAu\n0.65 0.65 0.30\nAu\n0.31 0.81 0.61\nAu\n0.00 0.00 0.00\nAu\n0.35 0.35 0.70\nAu\n0.69 0.19 0.39\nO\n0.00 0.78 0.00\nO\n0.00 0.22 0.00", + "slices": "Rb Rb Rb Rb Rb Rb Rb Au Au Au Au Au O O 0 11 o o o 0 3 o o o 0 3 + o o 0 10 o o o 0 10 + o o 0 8 o o o 0 8 + o o 0 7 o o o 0 1 o o + 0 1 + o + 0 6 + o + 0 9 + + + 0 12 + o + 1 10 o o - 1 12 o o o 1 12 + o o 1 9 o + o 1 9 + + o 1 8 o o - 1 7 o o o 1 11 o + o 1 4 + o o 1 4 o o o 2 7 o - o 2 4 o - o 2 4 + - o 2 8 o - o 2 8 + - o 2 11 o o o 2 10 o o o 2 10 + o o 2 5 o o + 2 5 + o + 2 9 + o + 2 13 + o + 2 6 + o + 3 9 o o o 3 13 o o o 3 5 - o o 3 5 o o o 3 11 - o o 3 11 o o o 3 6 o o o 3 7 - o o 3 7 o o o 3 10 o o o 3 8 o o o 4 12 o o o 4 6 o o o 4 7 - o o 4 7 o o o 4 9 o + o 4 11 - + o 4 11 o + o 4 8 o o o 4 10 o + o 5 8 o - - 5 9 o o o 5 9 + o o 5 10 o o - 5 13 o o o 5 13 + o o 5 11 o o o 5 7 o o o 6 12 o o o 6 13 o o o 6 7 o o o 6 7 - o o 6 10 o o - 6 10 - o - 7 8 o o o 7 8 + o o 9 13 o o o 9 12 o - o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "I4/mmm\nCs (1a) [As][Cs].[As][Cs].[As][Cs].[As][Cs].[As][Cs].[As].[As].[As]\nRu (2d) [Ru]1[As]2[Ru]3[Ru]4562[As]1[Ru]4[As]6[Ru][As]35\nAs (2e) [Ru]1[Ru]2[As]3[Ru]1[Ru]23", + "composition": "As2CsRu2", + "cif_symmetrized": "data_Cs(AsRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 14.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs(AsRu)2\n_chemical_formula_sum 'Cs2 As4 Ru4'\n_cell_volume 250.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.34 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Cs(AsRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 7.94\n_cell_angle_alpha 105.02\n_cell_angle_beta 105.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(AsRu)2\n_chemical_formula_sum 'Cs1 As2 Ru2'\n_cell_volume 125.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n As As1 1 0.34 0.34 0.68 1.0\n As As2 1 0.66 0.66 0.32 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Cs\nAs 1 5.0\nAs 1 3.8 2 51\nRu 2 2.4 3 37 1 -90\nRu 3 2.4 2 37 4 -180", + "mbid": "mb-log-kvrh-02716", + "atom_sequences": "Cs As As Ru Ru", + "atom_sequences_plusplus": "Cs As As Ru Ru 4.12 4.12 7.94 105 105 90", + "crystal_text_llm": "4.1 4.1 7.9\n105 105 90\nCs\n0.00 0.00 0.00\nAs\n0.34 0.34 0.68\nAs\n0.66 0.66 0.32\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", + "slices": "Cs As As Ru Ru 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Mo@]123[Mo]456[Mo]7891[Mo]1%10%112[Mo]2%1234[Mo]34%136[Mo]657[Mo]5781[Si]9%1023[Mo]%11%1245[Mo@]%1367\nMo (2c) [Si@@]123[Mo]456[Mo]781[Mo]19%102[B@]2%11[Mo]%12%138[B@@]87[Mo]7%14%156[B@@]65[Mo]534[B@]1([Mo]92876)[Mo]1%145[Mo]%10%11%12[Si@]%13%151\nB (4h) [Mo@@]123[Mo]4567[Mo]891[Mo]1%102[Mo]234[B@]36[B@@]45[Mo]578[Mo@]91[Mo]%102345\nMo (8l) [Mo]12B3[Mo@@]45[Mo]6783[Si@@]31[Mo@]19[Mo@@]%103[Si@]58[Mo@@]9%10[Mo@@]31[B@@]26[B@@]473", + "composition": "B4Mo10Si2", + "cif_symmetrized": "data_SiB2Mo5\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SiB2Mo5\n_chemical_formula_sum 'Si4 B8 Mo20'\n_cell_volume 408.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.0 0.0 0.25 1.0\n B B1 8 0.12 0.38 0.5 1.0\n Mo Mo2 16 0.16 0.34 0.14 1.0\n Mo Mo3 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SiB2Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 7.03\n_cell_angle_alpha 115.49\n_cell_angle_beta 115.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiB2Mo5\n_chemical_formula_sum 'Si2 B4 Mo10'\n_cell_volume 204.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si4 1 0.25 0.25 0.5 1.0\n Si Si5 1 0.75 0.75 0.5 1.0\n B B0 1 0.38 0.88 0.0 1.0\n B B1 1 0.12 0.38 0.0 1.0\n B B2 1 0.62 0.12 1.0 1.0\n B B3 1 0.88 0.62 1.0 1.0\n Mo Mo6 1 0.5 0.5 0.0 1.0\n Mo Mo7 1 0.48 0.3 0.28 1.0\n Mo Mo8 1 0.3 0.8 0.28 1.0\n Mo Mo9 1 0.52 0.7 0.72 1.0\n Mo Mo10 1 0.2 0.02 0.72 1.0\n Mo Mo11 1 0.02 0.52 0.72 1.0\n Mo Mo12 1 0.7 0.2 0.72 1.0\n Mo Mo13 1 0.98 0.48 0.28 1.0\n Mo Mo14 1 0.0 0.0 0.0 1.0\n Mo Mo15 1 0.8 0.98 0.28 1.0\n", + "zmatrix": "Si\nSi 1 4.3\nB 2 3.7 1 107\nB 3 3.4 1 26 2 147\nB 1 3.7 2 107 4 164\nB 5 3.4 2 26 1 -147\nMo 3 2.4 4 45 2 59\nMo 4 2.4 1 44 2 43\nMo 4 2.3 3 45 2 51\nMo 6 2.4 2 44 1 -43\nMo 5 2.3 1 44 10 143\nMo 1 2.6 10 77 11 64\nMo 6 2.3 5 45 1 -51\nMo 2 2.6 7 61 8 90\nMo 4 2.4 8 69 1 -52\nMo 3 2.3 2 44 7 -105", + "mbid": "mb-log-kvrh-02725", + "atom_sequences": "Si Si B B B B Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Si Si B B B B Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 6.05 6.05 7.03 115 115 90", + "crystal_text_llm": "6.1 6.1 7.0\n115 115 89\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nB\n0.38 0.88 0.00\nB\n0.12 0.38 0.00\nB\n0.62 0.12 1.00\nB\n0.88 0.62 1.00\nMo\n0.50 0.50 0.00\nMo\n0.48 0.30 0.28\nMo\n0.30 0.80 0.28\nMo\n0.52 0.70 0.72\nMo\n0.20 0.02 0.72\nMo\n0.02 0.52 0.72\nMo\n0.70 0.20 0.72\nMo\n0.98 0.48 0.28\nMo\n0.00 0.00 0.00\nMo\n0.80 0.98 0.28", + "slices": "Si Si B B B B Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 14 o o o 0 10 o o o 0 15 - - o 0 13 - o o 0 11 o o o 0 8 o - o 0 12 o o o 0 9 o o o 0 7 o o o 0 6 o o + 1 6 o o o 1 9 o o o 1 7 o o o 1 8 o o o 1 12 o + o 1 13 o o o 1 11 + o o 1 10 + + o 1 15 o o o 1 14 + + + 2 11 o o - 2 8 o o o 2 10 o + - 2 14 o + o 2 7 o + o 2 9 o o - 2 6 o o o 2 4 o + - 2 15 o o o 3 12 - o - 3 14 o o o 3 11 o o - 3 5 - o - 3 13 - o o 3 10 o o - 3 7 o o o 3 6 o o o 3 8 o o o 4 10 o o o 4 6 o o + 4 7 o o + 4 14 + o + 4 9 o - o 4 15 o - + 4 12 o o o 4 13 o o + 5 12 o o o 5 6 o o + 5 9 o o o 5 15 o o + 5 11 + o o 5 13 o o + 5 14 + + + 5 8 + o + 6 10 o o - 6 11 o o - 6 9 o o - 6 8 o o o 6 12 o o - 6 13 o o o 6 7 o o o 6 15 o o o 7 14 o o o 7 9 o o o 7 15 o - o 8 13 - o o 8 14 o + o 8 12 o + o 9 10 o + o 9 14 + + + 10 15 - - o 10 14 o o + 11 13 - o o 11 12 - o o 11 14 o + + 12 14 + o + 13 14 + o o 14 15 - - o " + }, + { + "local_env": "Pnma\nS (4c) [Cu]S([As])([Cu])[Cu]\nAs (4c) [S][As]([As])[Cu].[As]\nCu (4c) [S][Cu]([As])([S])[S]", + "composition": "As4Cu4S4", + "cif_symmetrized": "data_CuAsS\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.4\n_cell_length_b 3.82\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CuAsS\n_chemical_formula_sum 'Cu4 As4 S4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.17 0.75 0.94 1.0\n As As1 4 0.01 0.75 0.65 1.0\n S S2 4 0.17 0.25 0.17 1.0\n", + "cif_p1": "data_CuAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.47\n_cell_length_c 11.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsS\n_chemical_formula_sum 'Cu4 As4 S4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.28 0.44 0.33 1.0\n Cu Cu1 1 0.78 0.94 0.17 1.0\n Cu Cu2 1 0.78 0.56 0.67 1.0\n Cu Cu3 1 0.28 0.06 0.83 1.0\n As As4 1 0.78 0.65 0.01 1.0\n As As5 1 0.28 0.15 0.49 1.0\n As As6 1 0.78 0.85 0.51 1.0\n As As7 1 0.28 0.35 0.99 1.0\n S S8 1 0.78 0.83 0.83 1.0\n S S9 1 0.78 0.67 0.33 1.0\n S S10 1 0.28 0.17 0.17 1.0\n S S11 1 0.28 0.33 0.67 1.0\n", + "zmatrix": "Cu\nCu 1 3.8\nCu 1 4.5 2 95\nCu 3 3.8 1 95 2 180\nAs 2 2.4 1 83 3 143\nAs 1 2.4 3 55 4 -17\nAs 3 2.4 1 55 2 17\nAs 4 2.4 3 83 6 -153\nS 3 2.3 7 100 8 -53\nS 7 2.3 2 32 1 37\nS 1 2.3 6 100 5 54\nS 6 2.3 4 32 3 -37", + "mbid": "mb-log-kvrh-02731", + "atom_sequences": "Cu Cu Cu Cu As As As As S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu As As As As S S S S 3.82 5.47 11.4 90 90 90", + "crystal_text_llm": "3.8 5.5 11.4\n90 90 90\nCu\n0.28 0.44 0.33\nCu\n0.78 0.94 0.17\nCu\n0.78 0.56 0.67\nCu\n0.28 0.06 0.83\nAs\n0.78 0.65 0.01\nAs\n0.28 0.15 0.49\nAs\n0.78 0.85 0.51\nAs\n0.28 0.35 0.99\nS\n0.78 0.83 0.83\nS\n0.78 0.67 0.33\nS\n0.28 0.17 0.17\nS\n0.28 0.33 0.67", + "slices": "Cu Cu Cu Cu As As As As S S S S 0 9 - o o 0 9 o o o 0 10 o o o 0 5 o o o 1 10 o + o 1 10 + + o 1 4 o o o 1 9 o o o 2 11 o o o 2 11 + o o 2 6 o o o 2 8 o o o 3 8 - - o 3 8 o - o 3 11 o o o 3 7 o o o 4 7 o o - 4 7 + o - 4 8 o o - 5 6 - - o 5 6 o - o 5 11 o o o 6 9 o o o 7 10 o o + " + }, + { + "local_env": "P-62m\nAu (1b) [In]12[Yb]34[In]5[Yb]61[In]1[Au]7825[In]3[Yb]1([In]47)[In]68\nAu (2c) [In]12[Yb@@]34[Yb@@]51[Yb]167[Au]89%102[Yb]24([Yb@]31[In]7%10)[Yb]568[In]92\nIn (3f) [Au]12[In]3[Au]4[Yb@]56[Yb@]71[Au@]15[Yb]587[Yb@]72[Au]235[Yb@@]47[Yb]6182\nYb (3g) [In]1[Au]2[In][Au]345[Yb]672([Au]1[In]3)[In]([Au]6[In]5)[Au]7[In]4", + "composition": "Au3In3Yb3", + "cif_symmetrized": "data_YbInAu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.94\n_cell_length_b 7.94\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YbInAu\n_chemical_formula_sum 'Yb3 In3 Au3'\n_cell_volume 213.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 3 0.0 0.59 0.5 1.0\n In In1 3 0.0 0.26 0.0 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n Au Au3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YbInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.94\n_cell_length_b 7.94\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbInAu\n_chemical_formula_sum 'Yb3 In3 Au3'\n_cell_volume 213.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.59 0.5 1.0\n Yb Yb1 1 0.59 0.0 0.5 1.0\n Yb Yb2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Au Au6 1 0.0 0.0 0.5 1.0\n Au Au7 1 0.67 0.33 0.0 1.0\n Au Au8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Yb\nYb 1 8.2\nYb 1 4.2 2 12\nIn 1 3.3 3 53 2 -48\nIn 2 3.3 3 53 4 10\nIn 3 3.3 4 100 5 96\nAu 5 2.9 4 51 3 76\nAu 5 3.0 6 30 3 -115\nAu 6 3.0 4 30 1 -37", + "mbid": "mb-log-kvrh-02737", + "atom_sequences": "Yb Yb Yb In In In Au Au Au", + "atom_sequences_plusplus": "Yb Yb Yb In In In Au Au Au 7.94 7.94 3.91 90 90 120", + "crystal_text_llm": "7.9 7.9 3.9\n90 90 119\nYb\n0.00 0.59 0.50\nYb\n0.59 0.00 0.50\nYb\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nAu\n0.00 0.00 0.50\nAu\n0.67 0.33 0.00\nAu\n0.33 0.67 0.00", + "slices": "Yb Yb Yb In In In Au Au Au 0 7 - o o 0 7 - o + 0 5 - o o 0 5 - o + 0 6 o + o 0 3 o o o 0 3 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 8 o - o 1 8 o - + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 6 + o o 2 3 o o o 2 3 o o + 2 6 o o o 2 8 o o o 2 8 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o o o 2 5 o o + 3 7 - o o 3 6 o o - 3 6 o o o 3 4 o o o 3 5 - - o 3 8 o o o 4 5 - - o 4 6 o o - 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + - 5 6 + + o " + }, + { + "local_env": "Pnma\nFe (4c) [P]1[Fe]2P3[Fe]4561P2[Fe]1[P@@]6([Fe]31)[Fe]([P]4)[P]5\nP (4c) [P]1[Fe]2[P][Fe@]34[Fe@@]51[Fe@]16[Fe@]72P351[Fe@]467", + "composition": "Fe4P4", + "cif_symmetrized": "data_FeP\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.15\n_cell_length_b 3.05\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FeP\n_chemical_formula_sum 'Fe4 P4'\n_cell_volume 90.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.25 0.8 1.0\n P P1 4 0.19 0.25 0.43 1.0\n", + "cif_p1": "data_FeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 5.15\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP\n_chemical_formula_sum 'Fe4 P4'\n_cell_volume 90.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.27 0.5 0.3 1.0\n Fe Fe5 1 0.77 0.5 0.7 1.0\n Fe Fe6 1 0.77 1.0 0.8 1.0\n Fe Fe7 1 0.27 0.0 0.2 1.0\n P P0 1 0.27 0.69 0.93 1.0\n P P1 1 0.77 0.31 0.07 1.0\n P P2 1 0.77 0.81 0.43 1.0\n P P3 1 0.27 0.19 0.57 1.0\n", + "zmatrix": "Fe\nFe 1 2.8\nFe 2 2.6 1 100\nFe 1 2.6 2 100 3 -180\nP 2 2.3 3 56 1 -92\nP 1 2.3 4 56 2 92\nP 2 2.2 3 56 1 34\nP 1 2.2 4 56 2 -34", + "mbid": "mb-log-kvrh-02759", + "atom_sequences": "Fe Fe Fe Fe P P P P", + "atom_sequences_plusplus": "Fe Fe Fe Fe P P P P 3.05 5.15 5.76 90 90 90", + "crystal_text_llm": "3.1 5.1 5.8\n90 90 90\nFe\n0.27 0.50 0.30\nFe\n0.77 0.50 0.70\nFe\n0.77 1.00 0.80\nFe\n0.27 0.00 0.20\nP\n0.27 0.69 0.93\nP\n0.77 0.31 0.07\nP\n0.77 0.81 0.43\nP\n0.27 0.19 0.57", + "slices": "Fe Fe Fe Fe P P P P 0 5 - o o 0 5 o o o 0 7 o o o 0 4 o o - 0 6 - o o 0 6 o o o 0 3 o o o 0 3 o + o 1 7 o o o 1 7 + o o 1 5 o o + 1 6 o o o 1 4 o o o 1 4 + o o 1 2 o - o 1 2 o o o 2 6 o o o 2 4 o o o 2 4 + o o 2 7 o + o 2 7 + + o 2 5 o + + 3 4 o - - 3 6 - - o 3 6 o - o 3 5 - o o 3 5 o o o 3 7 o o o 4 5 - o + 4 5 o o + 6 7 o + o 6 7 + + o " + }, + { + "local_env": "C2/m\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Mn][Mn]O[Mn].[Mn]\nO (2i) [Mn][Mn]O[Mn].[Mn]\nMn (2i) [O][Mn]([O])([O])[O]\nO (4j) [Mn][Mn]O[Mn].[Mn]", + "composition": "Mn6O8", + "cif_symmetrized": "data_Mn3O4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.88\n_cell_length_b 5.88\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural Mn3O4\n_chemical_formula_sum 'Mn12 O16'\n_cell_volume 330.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 8 0.0 0.25 0.12 1.0\n Mn Mn1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.22 0.88 1.0\n", + "cif_p1": "data_Mn3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 6.35\n_cell_length_c 5.88\n_cell_angle_alpha 62.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 62.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3O4\n_chemical_formula_sum 'Mn6 O8'\n_cell_volume 165.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.13 0.25 0.37 1.0\n Mn Mn1 1 0.87 0.75 0.63 1.0\n Mn Mn2 1 0.5 0.5 0.5 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.0 1.0\n Mn Mn5 1 0.5 0.5 0.0 1.0\n O O6 1 0.27 0.52 0.24 1.0\n O O7 1 0.26 0.98 0.23 1.0\n O O8 1 0.74 0.02 0.21 1.0\n O O9 1 0.74 0.02 0.77 1.0\n O O10 1 0.29 0.48 0.76 1.0\n O O11 1 0.73 0.48 0.76 1.0\n O O12 1 0.71 0.52 0.24 1.0\n O O13 1 0.26 0.98 0.79 1.0\n", + "zmatrix": "Mn\nMn 1 7.0\nMn 2 3.5 1 0\nMn 1 3.5 3 146 2 53\nMn 4 2.9 1 65 3 16\nMn 3 2.9 5 32 1 -126\nO 6 2.0 3 42 1 25\nO 3 2.3 7 85 2 40\nO 5 2.0 6 47 7 -94\nO 3 2.3 7 95 9 -43\nO 3 2.0 10 85 7 97\nO 3 2.0 2 31 11 -47\nO 6 2.0 3 42 7 174\nO 12 3.2 11 66 8 69", + "mbid": "mb-log-kvrh-02760", + "atom_sequences": "Mn Mn Mn Mn Mn Mn O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn O O O O O O O O 5.87 6.35 5.88 62 90 62", + "crystal_text_llm": "5.9 6.3 5.9\n62 90 62\nMn\n0.13 0.25 0.37\nMn\n0.87 0.75 0.63\nMn\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.00\nMn\n0.50 0.50 0.00\nO\n0.27 0.52 0.24\nO\n0.26 0.98 0.23\nO\n0.74 0.02 0.21\nO\n0.74 0.02 0.77\nO\n0.29 0.48 0.76\nO\n0.73 0.48 0.76\nO\n0.71 0.52 0.24\nO\n0.26 0.98 0.79", + "slices": "Mn Mn Mn Mn Mn Mn O O O O O O O O 0 7 o - o 0 13 o - o 0 12 - o o 0 6 o o o 1 11 o o o 1 10 + o o 1 8 o + o 1 9 o + o 2 10 o o o 2 9 o o o 2 6 o o o 2 11 o o o 2 12 o o o 2 7 o o o 3 9 - o - 3 8 - o o 3 11 - o - 3 6 o - o 3 13 o - - 3 7 o - o 4 12 o - o 4 13 o - - 4 7 o - o 4 9 o o - 4 8 o o o 4 10 o o - 5 8 o o o 5 10 o o - 5 6 o o o 5 11 o o - 5 12 o o o 5 13 o o - " + }, + { + "local_env": "Pnnm\nFe (2a) [Sb][Fe]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Sb][Fe][Sb]([Fe][Sb])[Fe].[Sb]", + "composition": "Fe2Sb4", + "cif_symmetrized": "data_FeSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.78\n_cell_length_b 6.52\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural FeSb2\n_chemical_formula_sum 'Fe2 Sb4'\n_cell_volume 123.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Sb Sb1 4 0.2 0.36 0.0 1.0\n", + "cif_p1": "data_FeSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 5.78\n_cell_length_c 6.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSb2\n_chemical_formula_sum 'Fe2 Sb4'\n_cell_volume 123.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.01 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Sb Sb2 1 0.01 0.2 0.36 1.0\n Sb Sb3 1 0.01 0.8 0.64 1.0\n Sb Sb4 1 0.51 0.3 0.86 1.0\n Sb Sb5 1 0.51 0.7 0.14 1.0\n", + "zmatrix": "Fe\nFe 1 4.7\nSb 1 2.6 2 26\nSb 2 2.6 3 101 1 132\nSb 2 2.6 4 88 3 -91\nSb 2 2.6 3 88 4 -91", + "mbid": "mb-log-kvrh-02770", + "atom_sequences": "Fe Fe Sb Sb Sb Sb", + "atom_sequences_plusplus": "Fe Fe Sb Sb Sb Sb 3.28 5.78 6.52 90 90 90", + "crystal_text_llm": "3.3 5.8 6.5\n90 90 90\nFe\n0.01 0.00 0.00\nFe\n0.51 0.50 0.50\nSb\n0.01 0.20 0.36\nSb\n0.01 0.80 0.64\nSb\n0.51 0.30 0.86\nSb\n0.51 0.70 0.14", + "slices": "Fe Fe Sb Sb Sb Sb 0 3 o - - 0 5 - - o 0 5 o - o 0 4 - o - 0 4 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 5 o o o 1 3 o o o 1 3 + o o 2 3 o - o 4 5 o o + " + }, + { + "local_env": "Cmcm\nV (2a) [O][V]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[V]\nO (4g) [P]O[V].[V]", + "composition": "O8P2V2", + "cif_symmetrized": "data_VPO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.28\n_cell_length_b 7.93\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VPO4\n_chemical_formula_sum 'V4 P4 O16'\n_cell_volume 271.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.24 0.05 1.0\n O O3 8 0.24 0.46 0.25 1.0\n", + "cif_p1": "data_VPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPO4\n_chemical_formula_sum 'V2 P2 O8'\n_cell_volume 135.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V10 1 0.0 0.0 0.0 1.0\n V V11 1 0.0 0.0 0.5 1.0\n P P8 1 0.35 0.35 0.25 1.0\n P P9 1 0.65 0.65 0.75 1.0\n O O0 1 0.24 0.24 0.05 1.0\n O O1 1 0.24 0.24 0.45 1.0\n O O2 1 0.22 0.71 0.25 1.0\n O O3 1 0.29 0.78 0.75 1.0\n O O4 1 0.71 0.22 0.25 1.0\n O O5 1 0.78 0.29 0.75 1.0\n O O6 1 0.76 0.76 0.55 1.0\n O O7 1 0.76 0.76 0.95 1.0\n", + "zmatrix": "V\nV 1 3.2\nP 1 3.2 2 60\nP 3 4.0 2 96 1 180\nO 3 1.5 1 27 2 180\nO 3 1.5 2 27 5 -180\nO 3 1.6 5 108 6 -121\nO 4 1.6 7 60 6 -79\nO 3 1.6 5 108 6 121\nO 4 1.6 8 110 9 -59\nO 4 1.5 10 108 8 -118\nO 4 1.5 10 108 8 118", + "mbid": "mb-log-kvrh-02773", + "atom_sequences": "V V P P O O O O O O O O", + "atom_sequences_plusplus": "V V P P O O O O O O O O 4.76 4.76 6.49 90 90 67", + "crystal_text_llm": "4.8 4.8 6.5\n90 90 67\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nP\n0.35 0.35 0.25\nP\n0.65 0.65 0.75\nO\n0.24 0.24 0.05\nO\n0.24 0.24 0.45\nO\n0.22 0.71 0.25\nO\n0.29 0.78 0.75\nO\n0.71 0.22 0.25\nO\n0.78 0.29 0.75\nO\n0.76 0.76 0.55\nO\n0.76 0.76 0.95", + "slices": "V V P P O O O O O O O O 0 11 - - - 0 9 - o - 0 8 - o o 0 7 o - - 0 6 o - o 0 4 o o o 1 10 - - o 1 8 - o o 1 9 - o o 1 6 o - o 1 7 o - o 1 5 o o o 2 4 o o o 2 5 o o o 2 8 o o o 2 6 o o o 3 9 o o o 3 7 o o o 3 10 o o o 3 11 o o o " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMg (2f) [O][Mg][O].[O].[O].[O].[O]\nO (4g) [Mg]O[W].[Mg]\nO (4g) [Mg]O[W].[O][W]", + "composition": "Mg2O8W2", + "cif_symmetrized": "data_MgWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.74\n_cell_length_b 5.75\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 137.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.5 0.33 0.25 1.0\n W W1 2 0.0 0.18 0.75 1.0\n O O2 4 0.22 0.11 0.43 1.0\n O O3 4 0.26 0.38 0.9 1.0\n", + "cif_p1": "data_MgWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.04\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 137.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.5 0.75 0.33 1.0\n Mg Mg9 1 0.5 0.25 0.67 1.0\n W W10 1 0.0 0.75 0.82 1.0\n W W11 1 0.0 0.25 0.18 1.0\n O O0 1 0.74 0.1 0.38 1.0\n O O1 1 0.26 0.4 0.38 1.0\n O O2 1 0.26 0.9 0.62 1.0\n O O3 1 0.74 0.6 0.62 1.0\n O O4 1 0.78 0.07 0.89 1.0\n O O5 1 0.22 0.43 0.89 1.0\n O O6 1 0.22 0.93 0.11 1.0\n O O7 1 0.78 0.57 0.11 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nW 2 3.6 1 65\nW 1 3.5 2 66 3 -87\nO 2 2.2 1 80 4 79\nO 4 1.8 1 28 2 10\nO 3 1.8 1 25 6 -172\nO 2 2.1 1 43 7 -85\nO 2 2.1 5 89 8 -96\nO 3 2.0 2 28 7 -149\nO 1 2.1 7 89 6 96\nO 1 2.1 5 53 8 118", + "mbid": "mb-log-kvrh-02785", + "atom_sequences": "Mg Mg W W O O O O O O O O", + "atom_sequences_plusplus": "Mg Mg W W O O O O O O O O 4.74 5.04 5.75 90 90 91", + "crystal_text_llm": "4.7 5.0 5.8\n90 90 91\nMg\n0.50 0.75 0.33\nMg\n0.50 0.25 0.67\nW\n0.00 0.75 0.82\nW\n0.00 0.25 0.18\nO\n0.74 0.10 0.38\nO\n0.26 0.40 0.38\nO\n0.26 0.90 0.62\nO\n0.74 0.60 0.62\nO\n0.78 0.07 0.89\nO\n0.22 0.43 0.89\nO\n0.22 0.93 0.11\nO\n0.78 0.57 0.11", + "slices": "Mg Mg W W O O O O O O O O 0 5 o o o 0 10 o o o 0 6 o o o 0 11 o o o 0 7 o o o 0 4 o + o 1 6 o - o 1 5 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 7 o o o 2 7 - o o 2 11 - o + 2 8 - + o 2 9 o o o 2 6 o o o 2 10 o o + 3 8 - o - 3 4 - o o 3 11 - o o 3 10 o - o 3 9 o o - 3 5 o o o " + }, + { + "local_env": "P-3m1\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "H2MgO2", + "cif_symmetrized": "data_Mg(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(HO)2\n_chemical_formula_sum 'Mg1 H2 O2'\n_cell_volume 42.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.42 1.0\n O O2 2 0.33 0.67 0.22 1.0\n", + "cif_p1": "data_Mg(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(HO)2\n_chemical_formula_sum 'Mg1 H2 O2'\n_cell_volume 42.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.58 1.0\n H H1 1 0.33 0.67 0.42 1.0\n O O2 1 0.67 0.33 0.78 1.0\n O O3 1 0.33 0.67 0.22 1.0\n", + "zmatrix": "Mg\nH 1 3.3\nH 2 2.0 1 55\nO 2 1.0 3 112 1 -144\nO 3 1.0 1 42 2 127", + "mbid": "mb-log-kvrh-02811", + "atom_sequences": "Mg H H O O", + "atom_sequences_plusplus": "Mg H H O O 3.19 3.19 4.78 90 90 120", + "crystal_text_llm": "3.2 3.2 4.8\n90 90 119\nMg\n0.00 0.00 0.00\nH\n0.67 0.33 0.58\nH\n0.33 0.67 0.42\nO\n0.67 0.33 0.78\nO\n0.33 0.67 0.22", + "slices": "Mg H H O O 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRb (1a) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nV (1b) F[V](F)(F)(F)(F)F\nF (3c) F[V].[V]", + "composition": "F3RbV", + "cif_symmetrized": "data_RbVF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbVF3\n_chemical_formula_sum 'Rb1 V1 F3'\n_cell_volume 78.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbVF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVF3\n_chemical_formula_sum 'Rb1 V1 F3'\n_cell_volume 78.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.5 0.5 1.0\n F F3 1 0.5 0.0 0.5 1.0\n F F4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Rb\nV 1 3.7\nF 2 2.1 1 55\nF 2 2.1 1 55 3 120\nF 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-02833", + "atom_sequences": "Rb V F F F", + "atom_sequences_plusplus": "Rb V F F F 4.27 4.27 4.27 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", + "slices": "Rb V F F F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "R-3c\nTi (2b) F[Ti](F)(F)(F)(F)F\nF (6e) F[Ti].[Ti]", + "composition": "F6Ti2", + "cif_symmetrized": "data_TiF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiF3\n_chemical_formula_sum 'Ti1 F3'\n_cell_volume 61.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 59.97\n_cell_angle_beta 59.97\n_cell_angle_gamma 59.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiF3\n_chemical_formula_sum 'Ti2 F6'\n_cell_volume 123.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.5 0.5 0.5 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n F F0 1 0.25 0.75 0.25 1.0\n F F1 1 0.75 0.25 0.25 1.0\n F F2 1 0.75 0.75 0.25 1.0\n F F3 1 0.25 0.75 0.75 1.0\n F F4 1 0.75 0.25 0.75 1.0\n F F5 1 0.25 0.25 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", + "mbid": "mb-log-kvrh-02836", + "atom_sequences": "Ti Ti F F F F F F", + "atom_sequences_plusplus": "Ti Ti F F F F F F 5.59 5.59 5.59 59 59 59", + "crystal_text_llm": "5.6 5.6 5.6\n59 59 59\nTi\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nF\n0.25 0.75 0.25\nF\n0.75 0.25 0.25\nF\n0.75 0.75 0.25\nF\n0.25 0.75 0.75\nF\n0.75 0.25 0.75\nF\n0.25 0.25 0.75", + "slices": "F F F Ti 0 3 + o o 0 3 + + o 1 3 + + o 1 3 + + + 2 3 o + o 2 3 + + o " + }, + { + "local_env": "Pnma\nAs (4c) [As]1[Fe]2[Fe][Fe@@]34[Fe]1[As][Fe]([As]23)[Fe]4\nFe (4c) [Fe]1[As][Fe]234([As]1)[As][Fe]1[As]3[Fe][As]2[Fe][As]41", + "composition": "As4Fe4", + "cif_symmetrized": "data_FeAs\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.4\n_cell_length_b 3.32\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FeAs\n_chemical_formula_sum 'Fe4 As4'\n_cell_volume 107.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.25 0.8 1.0\n As As1 4 0.2 0.25 0.42 1.0\n", + "cif_p1": "data_FeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 5.4\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAs\n_chemical_formula_sum 'Fe4 As4'\n_cell_volume 107.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 1.0 0.8 1.0\n Fe Fe1 1 0.25 0.0 0.2 1.0\n Fe Fe2 1 0.75 0.5 0.7 1.0\n Fe Fe3 1 0.25 0.5 0.3 1.0\n As As4 1 0.75 0.8 0.42 1.0\n As As5 1 0.25 0.2 0.58 1.0\n As As6 1 0.75 0.3 0.08 1.0\n As As7 1 0.25 0.7 0.92 1.0\n", + "zmatrix": "Fe\nFe 1 6.7\nFe 1 2.8 2 25\nFe 2 2.8 3 41 1 0\nAs 3 2.3 4 54 1 -37\nAs 4 2.3 3 54 2 37\nAs 4 2.4 2 56 5 46\nAs 3 2.4 1 56 6 -46", + "mbid": "mb-log-kvrh-02854", + "atom_sequences": "Fe Fe Fe Fe As As As As", + "atom_sequences_plusplus": "Fe Fe Fe Fe As As As As 3.32 5.4 6.0 90 90 90", + "crystal_text_llm": "3.3 5.4 6.0\n90 90 90\nFe\n0.75 1.00 0.80\nFe\n0.25 0.00 0.20\nFe\n0.75 0.50 0.70\nFe\n0.25 0.50 0.30\nAs\n0.75 0.80 0.42\nAs\n0.25 0.20 0.58\nAs\n0.75 0.30 0.08\nAs\n0.25 0.70 0.92", + "slices": "Fe Fe Fe Fe As As As As 0 7 o o o 0 7 + o o 0 5 o + o 0 5 + + o 0 4 o o o 0 2 o o o 0 2 o + o 0 6 o + + 1 4 - - o 1 4 o - o 1 6 - o o 1 6 o o o 1 7 o - - 1 3 o - o 1 3 o o o 1 5 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 6 o o + 2 4 o o o 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 7 o o - " + }, + { + "local_env": "Cmcm\nPt (2c) [La]12[Si]3[La@]45[Si]672[Pt]283[Si]1[La@@]16[La]47([Si]52)[Si]81\nSi (2c) [La][Si]123([La])[Pt][La@]45[Pt]2[La@]5([Pt]1)[Pt]34\nSi (2c) [La][Si]1[La]2[La@@]34[Pt@]52[Si]1([La])([La])[Si]3[La]45\nLa (2c) [Si]1[Pt]2[Si][Si]3[Si][Pt]1[Si]1[La@@]43[Si]2[Pt]2[Si][Pt]1[Si][Si]4[Si]2", + "composition": "La2Pt2Si4", + "cif_symmetrized": "data_LaSi2Pt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.37\n_cell_length_b 16.94\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LaSi2Pt\n_chemical_formula_sum 'La4 Si8 Pt4'\n_cell_volume 317.51\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.11 0.75 1.0\n Si Si1 4 0.0 0.25 0.25 1.0\n Si Si2 4 0.0 0.46 0.75 1.0\n Pt Pt3 4 0.0 0.32 0.75 1.0\n", + "cif_p1": "data_LaSi2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.37\n_cell_length_c 8.75\n_cell_angle_alpha 104.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2Pt\n_chemical_formula_sum 'La2 Si4 Pt2'\n_cell_volume 158.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.25 0.89 0.79 1.0\n La La5 1 0.75 0.11 0.21 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.93 1.0\n Si Si3 1 0.25 0.54 0.07 1.0\n Pt Pt6 1 0.75 0.32 0.64 1.0\n Pt Pt7 1 0.25 0.68 0.36 1.0\n", + "zmatrix": "La\nLa 1 5.8\nSi 2 3.2 1 28\nSi 3 3.1 1 61 2 0\nSi 1 3.3 4 81 3 84\nSi 2 3.3 3 81 4 -84\nPt 5 2.4 3 31 4 -50\nPt 6 2.4 4 31 3 50", + "mbid": "mb-log-kvrh-02855", + "atom_sequences": "La La Si Si Si Si Pt Pt", + "atom_sequences_plusplus": "La La Si Si Si Si Pt Pt 4.29 4.37 8.75 104 90 90", + "crystal_text_llm": "4.3 4.4 8.7\n104 90 90\nLa\n0.25 0.89 0.79\nLa\n0.75 0.11 0.21\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.93\nSi\n0.25 0.54 0.07\nPt\n0.75 0.32 0.64\nPt\n0.25 0.68 0.36", + "slices": "La La Si Si Si Si Pt Pt 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 7 o o o 0 2 o o o 0 2 o + o 0 5 o o + 0 5 o + + 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 2 o o o 1 2 + o o 1 4 o - - 1 4 o o - 1 3 o - o 1 3 o o o 1 6 o o o 2 6 - o o 2 6 o o o 2 7 o - o 2 7 o o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o + o 4 5 o o + 4 5 + o + 4 6 o o o 5 7 o o o " + }, + { + "local_env": "P-62m\nMo (1b) [Lu]1234[Lu]567[Lu]891[Lu]12[Lu]2%10%11[Mo]%12468[Lu]41%10[Lu]35[Lu]%11%124[Lu]792\nSb (2c) [Lu]1[Lu]234[Lu][Lu]561[Sb]4[Lu]([Lu]2)([Lu]3)([Lu]5)[Lu]6\nLu (3f) [Lu]1[Sb]2[Lu][Sb]1[Lu]1342[Mo]256[Lu]783([Mo]31([Lu]427([Lu]5)[Lu]3)[Lu]8)[Lu]6\nLu (3g) [Lu]1[Sb]2[Lu]3[Lu]4[Sb]1[Lu]1562[Mo]234[Lu@@]36[Sb]5[Lu][Sb]1[Lu]23", + "composition": "Lu6MoSb2", + "cif_symmetrized": "data_Lu6Sb2Mo\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.99\n_cell_length_b 7.99\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Lu6Sb2Mo\n_chemical_formula_sum 'Lu6 Sb2 Mo1'\n_cell_volume 237.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.24 0.0 1.0\n Lu Lu1 3 0.0 0.61 0.5 1.0\n Sb Sb2 2 0.33 0.67 0.0 1.0\n Mo Mo3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Lu6Sb2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99\n_cell_length_b 7.99\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu6Sb2Mo\n_chemical_formula_sum 'Lu6 Sb2 Mo1'\n_cell_volume 237.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.61 0.0 0.5 1.0\n Lu Lu4 1 0.39 0.39 0.5 1.0\n Lu Lu5 1 0.0 0.61 0.5 1.0\n Lu Lu6 1 0.0 0.24 0.0 1.0\n Lu Lu7 1 0.76 0.76 0.0 1.0\n Lu Lu8 1 0.24 0.0 0.0 1.0\n Sb Sb1 1 0.67 0.33 0.0 1.0\n Sb Sb2 1 0.33 0.67 0.0 1.0\n Mo Mo0 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 4.3\nLu 2 4.3 1 161\nLu 2 3.5 3 55 1 49\nLu 2 3.7 4 98 3 -94\nLu 4 3.3 2 62 1 -7\nSb 6 3.1 5 30 2 -113\nSb 5 3.1 4 30 3 -37\nMo 6 2.9 4 55 2 69", + "mbid": "mb-log-kvrh-02865", + "atom_sequences": "Lu Lu Lu Lu Lu Lu Sb Sb Mo", + "atom_sequences_plusplus": "Lu Lu Lu Lu Lu Lu Sb Sb Mo 7.99 7.99 4.3 90 90 120", + "crystal_text_llm": "8.0 8.0 4.3\n90 90 119\nLu\n0.61 0.00 0.50\nLu\n0.39 0.39 0.50\nLu\n0.00 0.61 0.50\nLu\n0.00 0.24 0.00\nLu\n0.76 0.76 0.00\nLu\n0.24 0.00 0.00\nSb\n0.67 0.33 0.00\nSb\n0.33 0.67 0.00\nMo\n0.00 0.00 0.50", + "slices": "Lu Lu Lu Lu Lu Lu Sb Sb Mo 0 7 o - o 0 7 o - + 0 6 o o o 0 6 o o + 0 5 o o o 0 5 o o + 0 4 o - o 0 4 o - + 0 3 + o o 0 3 + o + 0 8 + o o 1 3 o o o 1 3 o o + 1 8 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 1 5 o o o 1 5 o o + 1 4 o o o 1 4 o o + 2 6 - o o 2 6 - o + 2 4 - o o 2 4 - o + 2 8 o + o 2 3 o o o 2 3 o o + 2 5 o + o 2 5 o + + 2 7 o o o 2 7 o o + 3 6 - o o 3 8 o o - 3 8 o o o 3 5 o o o 3 4 - - o 3 7 o o o 4 7 o o o 4 6 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 8 o o - 5 8 o o o 5 7 o - o 5 6 o o o " + }, + { + "local_env": "Pnma\nZr (4b) [O][Zr]([O])([O])([O])([O])[O]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Zr]1O[Zr][Ca]1.[Ca]\nO (8d) [Ca][Zr]1O[Zr][Ca]1.[Ca]", + "composition": "Ca4O12Zr4", + "cif_symmetrized": "data_CaZrO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.83\n_cell_length_b 8.11\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaZrO3\n_chemical_formula_sum 'Ca4 Zr4 O12'\n_cell_volume 266.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.05 0.75 0.99 1.0\n Zr Zr1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.06 0.2 1.0\n O O3 4 0.04 0.25 0.61 1.0\n", + "cif_p1": "data_CaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.83\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrO3\n_chemical_formula_sum 'Ca4 Zr4 O12'\n_cell_volume 266.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.01 0.95 0.25 1.0\n Ca Ca13 1 0.51 0.55 0.75 1.0\n Ca Ca14 1 0.49 0.45 0.25 1.0\n Ca Ca15 1 0.99 0.05 0.75 1.0\n Zr Zr16 1 0.0 0.5 0.0 1.0\n Zr Zr17 1 0.5 0.0 0.0 1.0\n Zr Zr18 1 0.5 0.0 0.5 1.0\n Zr Zr19 1 0.0 0.5 0.5 1.0\n O O0 1 0.3 0.7 0.44 1.0\n O O1 1 0.8 0.8 0.56 1.0\n O O2 1 0.2 0.2 0.06 1.0\n O O3 1 0.7 0.3 0.94 1.0\n O O4 1 0.7 0.3 0.56 1.0\n O O5 1 0.2 0.2 0.44 1.0\n O O6 1 0.8 0.8 0.94 1.0\n O O7 1 0.3 0.7 0.06 1.0\n O O8 1 0.61 0.04 0.25 1.0\n O O9 1 0.11 0.46 0.75 1.0\n O O10 1 0.89 0.54 0.25 1.0\n O O11 1 0.39 0.96 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 5.5\nCa 1 4.0 2 48\nCa 2 4.0 3 85 1 180\nZr 1 3.3 3 55 2 -145\nZr 3 3.3 5 74 1 -179\nZr 3 3.3 4 37 2 -99\nZr 1 3.3 3 55 2 -49\nO 8 2.1 3 43 1 -56\nO 2 2.7 9 66 3 75\nO 6 2.1 5 17 3 83\nO 2 2.4 4 42 7 124\nO 7 2.1 2 34 4 -56\nO 7 2.1 8 17 3 -83\nO 2 2.7 12 72 10 -56\nO 5 2.1 3 43 1 56\nO 7 2.1 6 18 3 -70\nO 8 2.1 2 40 14 103\nO 3 2.3 10 53 13 -94\nO 2 2.5 10 69 15 75", + "mbid": "mb-log-kvrh-02871", + "atom_sequences": "Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O 5.64 5.83 8.11 90 90 90", + "crystal_text_llm": "5.6 5.8 8.1\n90 90 90\nCa\n0.01 0.95 0.25\nCa\n0.51 0.55 0.75\nCa\n0.49 0.45 0.25\nCa\n0.99 0.05 0.75\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nZr\n0.50 0.00 0.50\nZr\n0.00 0.50 0.50\nO\n0.30 0.70 0.44\nO\n0.80 0.80 0.56\nO\n0.20 0.20 0.06\nO\n0.70 0.30 0.94\nO\n0.70 0.30 0.56\nO\n0.20 0.20 0.44\nO\n0.80 0.80 0.94\nO\n0.30 0.70 0.06\nO\n0.61 0.04 0.25\nO\n0.11 0.46 0.75\nO\n0.89 0.54 0.25\nO\n0.39 0.96 0.75", + "slices": "Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O 0 14 - o - 0 18 - o o 0 9 - o o 0 16 - + o 0 15 o o o 0 8 o o o 0 10 o + o 0 13 o + o 1 17 o o o 1 8 o o o 1 15 o o + 1 19 o o o 1 12 o o o 1 11 o o o 1 9 o o o 1 14 o o o 2 10 o o o 2 13 o o o 2 15 o o o 2 8 o o o 2 11 o o - 2 16 o o o 2 12 o o o 2 18 o o o 3 9 o - o 3 14 o - o 3 12 o o o 3 11 o o o 3 19 + - o 3 13 + o o 3 10 + o + 3 17 + o o 4 11 - o - 4 14 - o - 4 18 - o o 4 17 o o - 4 10 o o o 4 15 o o o 5 19 o - - 5 15 o - o 5 10 o o o 5 14 o - - 5 11 o o - 5 16 o o o 6 8 o - o 6 19 o - o 6 13 o o o 6 9 o - o 6 16 o o o 6 12 o o o 7 12 - o o 7 18 - o o 7 9 - o o 7 13 o o o 7 17 o o o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Mn@]123[Mn@]45[Mn@@]63[Mn]378[Mn@@]92[Mn@]21[Mn@@]14[Mn]4%105[Mn]567[Al]6784[Mn]421[Mn]396[Mn]%10574\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@@]812\nMn (3c) [C][Mn][C]", + "composition": "CAlMn3", + "cif_symmetrized": "data_Mn3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3AlC\n_chemical_formula_sum 'Mn3 Al1 C1'\n_cell_volume 55.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3AlC\n_chemical_formula_sum 'Mn3 Al1 C1'\n_cell_volume 55.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nAl 1 2.7 2 60 3 -71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-02874", + "atom_sequences": "Mn Mn Mn Al C", + "atom_sequences_plusplus": "Mn Mn Mn Al C 3.81 3.81 3.81 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Al C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P4_2/mmc\nCo (2b) [C][Co][C]\nC (2c) [Dy]C1([Dy])[Co]2[Dy][Co]1[Dy]2\nDy (2e) [Co]C(=[Co])[Dy](C(=[Co])[Co])(C(=[Co])[Co])C(=[Co])[Co]", + "composition": "C2Co2Dy2", + "cif_symmetrized": "data_DyCoC\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural DyCoC\n_chemical_formula_sum 'Dy2 Co2 C2'\n_cell_volume 90.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.25 1.0\n Co Co1 2 0.5 0.5 0.0 1.0\n C C2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_DyCoC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoC\n_chemical_formula_sum 'Dy2 Co2 C2'\n_cell_volume 90.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.75 1.0\n Dy Dy5 1 0.0 0.0 0.25 1.0\n Co Co2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.5 0.5 0.5 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 3.5\nCo 2 3.1 1 124\nCo 1 3.1 2 56 3 0\nC 4 1.8 1 54 2 -61\nC 3 1.8 2 54 4 -119", + "mbid": "mb-log-kvrh-02876", + "atom_sequences": "Dy Dy Co Co C C", + "atom_sequences_plusplus": "Dy Dy Co Co C C 3.62 3.62 6.91 90 90 90", + "crystal_text_llm": "3.6 3.6 6.9\n90 90 90\nDy\n0.00 0.00 0.75\nDy\n0.00 0.00 0.25\nCo\n0.50 0.50 0.00\nCo\n0.50 0.50 0.50\nC\n0.50 0.00 0.50\nC\n0.00 0.50 0.00", + "slices": "Dy Dy Co Co C C 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - + 0 2 - o + 0 2 o - + 0 2 o o + 0 4 - o o 0 4 o o o 0 5 o - + 0 5 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 2 5 o o o 2 5 + o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nTb (4c) [O][Tb]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Tb][Tb]1[Fe]O[Fe]1\nO (8d) [Fe]1O[Fe]2[Tb]1[Tb][Tb]2", + "composition": "Fe4O12Tb4", + "cif_symmetrized": "data_TbFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.67\n_cell_length_b 7.73\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TbFeO3\n_chemical_formula_sum 'Tb4 Fe4 O12'\n_cell_volume 234.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.07 0.25 0.98 1.0\n Fe Fe1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.56 0.19 1.0\n O O3 4 0.04 0.75 0.61 1.0\n", + "cif_p1": "data_TbFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.67\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbFeO3\n_chemical_formula_sum 'Tb4 Fe4 O12'\n_cell_volume 234.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb16 1 0.02 0.93 0.75 1.0\n Tb Tb17 1 0.52 0.57 0.25 1.0\n Tb Tb18 1 0.48 0.43 0.75 1.0\n Tb Tb19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.5 0.0 0.5 1.0\n Fe Fe13 1 0.0 0.5 0.5 1.0\n Fe Fe14 1 0.0 0.5 0.0 1.0\n Fe Fe15 1 0.5 0.0 0.0 1.0\n O O0 1 0.69 0.31 0.44 1.0\n O O1 1 0.19 0.19 0.56 1.0\n O O2 1 0.81 0.81 0.06 1.0\n O O3 1 0.31 0.69 0.94 1.0\n O O4 1 0.31 0.69 0.56 1.0\n O O5 1 0.81 0.81 0.44 1.0\n O O6 1 0.19 0.19 0.94 1.0\n O O7 1 0.69 0.31 0.06 1.0\n O O8 1 0.11 0.46 0.25 1.0\n O O9 1 0.61 0.04 0.75 1.0\n O O10 1 0.39 0.96 0.25 1.0\n O O11 1 0.89 0.54 0.75 1.0\n", + "zmatrix": "Tb\nTb 1 5.1\nTb 1 3.8 2 50\nTb 2 3.8 3 83 1 180\nFe 3 3.1 4 37 2 102\nFe 1 3.1 3 55 2 51\nFe 2 3.4 6 69 5 112\nFe 4 3.2 2 64 5 83\nO 5 2.1 2 32 4 57\nO 5 2.0 6 18 3 84\nO 2 2.5 9 118 4 -51\nO 3 2.3 1 41 6 -150\nO 6 2.0 3 45 1 56\nO 2 2.5 13 67 9 -78\nO 3 2.5 12 74 10 -58\nO 8 2.1 2 32 4 -57\nO 6 2.0 7 19 2 -29\nO 5 2.0 3 48 10 -127\nO 2 2.3 11 71 14 76\nO 3 2.3 14 52 9 95", + "mbid": "mb-log-kvrh-02883", + "atom_sequences": "Tb Tb Tb Tb Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Tb Tb Tb Tb Fe Fe Fe Fe O O O O O O O O O O O O 5.35 5.67 7.73 90 90 90", + "crystal_text_llm": "5.4 5.7 7.7\n90 90 90\nTb\n0.02 0.93 0.75\nTb\n0.52 0.57 0.25\nTb\n0.48 0.43 0.75\nTb\n0.98 0.07 0.25\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.00\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.11 0.46 0.25\nO\n0.61 0.04 0.75\nO\n0.39 0.96 0.25\nO\n0.89 0.54 0.75", + "slices": "Tb Tb Tb Tb Fe Fe Fe Fe O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 19 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 18 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 19 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 18 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 18 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 19 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 19 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 18 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Fe]O[Fe]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Fe]1O[Fe]2[Dy]1[Dy][Dy]2", + "composition": "Dy4Fe4O12", + "cif_symmetrized": "data_DyFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.65\n_cell_length_b 7.72\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyFeO3\n_chemical_formula_sum 'Dy4 Fe4 O12'\n_cell_volume 232.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.07 0.25 0.52 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.56 0.31 1.0\n O O3 4 0.04 0.75 0.88 1.0\n", + "cif_p1": "data_DyFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.65\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyFeO3\n_chemical_formula_sum 'Dy4 Fe4 O12'\n_cell_volume 232.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy16 1 0.02 0.93 0.75 1.0\n Dy Dy17 1 0.52 0.57 0.25 1.0\n Dy Dy18 1 0.48 0.43 0.75 1.0\n Dy Dy19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.5 0.0 0.5 1.0\n Fe Fe13 1 0.0 0.5 0.5 1.0\n Fe Fe14 1 0.0 0.5 0.0 1.0\n Fe Fe15 1 0.5 0.0 0.0 1.0\n O O0 1 0.31 0.69 0.56 1.0\n O O1 1 0.81 0.81 0.44 1.0\n O O2 1 0.19 0.19 0.94 1.0\n O O3 1 0.69 0.31 0.06 1.0\n O O4 1 0.69 0.31 0.44 1.0\n O O5 1 0.19 0.19 0.56 1.0\n O O6 1 0.81 0.81 0.06 1.0\n O O7 1 0.31 0.69 0.94 1.0\n O O8 1 0.12 0.46 0.25 1.0\n O O9 1 0.62 0.04 0.75 1.0\n O O10 1 0.88 0.54 0.75 1.0\n O O11 1 0.38 0.96 0.25 1.0\n", + "zmatrix": "Dy\nDy 1 5.1\nDy 1 3.7 2 50\nDy 2 3.7 3 83 1 180\nFe 3 3.1 4 37 2 102\nFe 1 3.1 3 55 2 51\nFe 2 3.4 6 69 5 112\nFe 4 3.2 2 64 5 83\nO 6 2.0 3 45 1 56\nO 2 2.5 9 67 3 -78\nO 3 2.5 5 88 6 86\nO 8 2.1 2 32 4 -57\nO 5 2.1 2 32 4 57\nO 5 2.0 6 18 3 83\nO 2 2.5 12 74 10 58\nO 3 2.3 1 41 11 -65\nO 6 2.0 7 19 2 -29\nO 5 2.0 3 48 11 -64\nO 3 2.2 10 51 13 96\nO 2 2.3 10 72 15 -76", + "mbid": "mb-log-kvrh-02885", + "atom_sequences": "Dy Dy Dy Dy Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Fe Fe Fe Fe O O O O O O O O O O O O 5.34 5.65 7.72 90 90 90", + "crystal_text_llm": "5.3 5.7 7.7\n90 90 90\nDy\n0.02 0.93 0.75\nDy\n0.52 0.57 0.25\nDy\n0.48 0.43 0.75\nDy\n0.98 0.07 0.25\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.00\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.12 0.46 0.25\nO\n0.62 0.04 0.75\nO\n0.88 0.54 0.75\nO\n0.38 0.96 0.25", + "slices": "Dy Dy Dy Dy Fe Fe Fe Fe O O O O O O O O O O O O 0 9 - o o 0 14 - o + 0 18 - o o 0 17 - + o 0 8 o o o 0 15 o o o 0 13 o + o 0 10 o + o 1 16 o o o 1 15 o o - 1 19 o o o 1 8 o o o 1 11 o o o 1 12 o o o 1 14 o o o 1 9 o o o 2 13 o o o 2 10 o o o 2 8 o o o 2 15 o o o 2 12 o o o 2 11 o o + 2 17 o o o 2 18 o o o 3 14 o - o 3 9 o - o 3 11 o o o 3 12 o o o 3 19 + - o 3 10 + o - 3 16 + o o 3 13 + o o 4 19 o - o 4 8 o - o 4 13 o o o 4 9 o - o 4 12 o o o 4 17 o o o 5 12 - o o 5 9 - o o 5 18 - o o 5 16 o o o 5 13 o o o 5 8 o o o 6 11 - o o 6 18 - o - 6 14 - o o 6 10 o o - 6 16 o o o 6 15 o o - 7 15 o - - 7 19 o - o 7 10 o o - 7 14 o - o 7 17 o o - 7 11 o o o " + }, + { + "local_env": "P6_3/m\nW (2c) [N][W](=[N])[N]\nN (6h) N#[W]\nSr (6h) [N][Sr][N].[N].[N].[N]", + "composition": "N6Sr6W2", + "cif_symmetrized": "data_Sr3WN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Sr3WN3\n_chemical_formula_sum 'Sr6 W2 N6'\n_cell_volume 297.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.1 0.35 0.75 1.0\n W W1 2 0.33 0.67 0.25 1.0\n N N2 6 0.12 0.42 0.25 1.0\n", + "cif_p1": "data_Sr3WN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3WN3\n_chemical_formula_sum 'Sr6 W2 N6'\n_cell_volume 297.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9 0.65 0.25 1.0\n Sr Sr1 1 0.75 0.1 0.25 1.0\n Sr Sr2 1 0.35 0.25 0.25 1.0\n Sr Sr3 1 0.1 0.35 0.75 1.0\n Sr Sr4 1 0.25 0.9 0.75 1.0\n Sr Sr5 1 0.65 0.75 0.75 1.0\n W W6 1 0.67 0.33 0.75 1.0\n W W7 1 0.33 0.67 0.25 1.0\n N N8 1 0.88 0.58 0.75 1.0\n N N9 1 0.7 0.12 0.75 1.0\n N N10 1 0.42 0.3 0.75 1.0\n N N11 1 0.12 0.42 0.25 1.0\n N N12 1 0.3 0.88 0.25 1.0\n N N13 1 0.58 0.7 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nSr 2 3.9 1 60\nSr 3 3.7 1 110 2 129\nSr 4 3.9 3 110 1 46\nSr 1 3.7 5 24 4 -77\nW 6 3.4 2 26 1 -146\nW 3 3.4 5 26 4 146\nN 7 1.9 1 50 6 -65\nN 7 1.9 2 50 9 -117\nN 7 1.9 3 50 4 11\nN 8 1.9 4 50 3 65\nN 8 1.9 5 50 12 117\nN 8 1.9 6 50 1 -11", + "mbid": "mb-log-kvrh-02896", + "atom_sequences": "Sr Sr Sr Sr Sr Sr W W N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr W W N N N N N N 7.98 7.98 5.38 90 90 120", + "crystal_text_llm": "8.0 8.0 5.4\n90 90 119\nSr\n0.90 0.65 0.25\nSr\n0.75 0.10 0.25\nSr\n0.35 0.25 0.25\nSr\n0.10 0.35 0.75\nSr\n0.25 0.90 0.75\nSr\n0.65 0.75 0.75\nW\n0.67 0.33 0.75\nW\n0.33 0.67 0.25\nN\n0.88 0.58 0.75\nN\n0.70 0.12 0.75\nN\n0.42 0.30 0.75\nN\n0.12 0.42 0.25\nN\n0.30 0.88 0.25\nN\n0.58 0.70 0.25", + "slices": "Sr Sr Sr Sr Sr Sr W W N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 1 12 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "P6_3mc\nH (2a) [OH]\nO (2a) [OH]\nCl (2b) [H].[H].[H].Cl[Sr][Sr][Sr].[Sr]\nSr (2b) [O][Sr][O].[O].[Cl].[Cl].[Cl].[Cl]", + "composition": "Cl2H2O2Sr2", + "cif_symmetrized": "data_SrHClO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SrHClO\n_chemical_formula_sum 'Sr2 H2 Cl2 O2'\n_cell_volume 152.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.33 0.67 0.7 1.0\n H H1 2 0.0 0.0 0.36 1.0\n Cl Cl2 2 0.33 0.67 0.01 1.0\n O O3 2 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_SrHClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHClO\n_chemical_formula_sum 'Sr2 H2 Cl2 O2'\n_cell_volume 152.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.67 0.33 0.2 1.0\n Sr Sr7 1 0.33 0.67 0.7 1.0\n H H0 1 0.0 0.0 0.86 1.0\n H H1 1 0.0 0.0 0.36 1.0\n Cl Cl4 1 0.33 0.67 0.01 1.0\n Cl Cl5 1 0.67 0.33 0.51 1.0\n O O2 1 0.0 0.0 0.26 1.0\n O O3 1 0.0 0.0 0.76 1.0\n", + "zmatrix": "Sr\nSr 1 5.6\nH 2 2.9 1 109\nH 1 2.9 2 47 3 51\nCl 1 3.1 4 91 2 -106\nCl 4 2.9 2 47 1 40\nO 4 1.0 1 56 6 180\nO 3 1.0 2 56 6 -43", + "mbid": "mb-log-kvrh-02909", + "atom_sequences": "Sr Sr H H Cl Cl O O", + "atom_sequences_plusplus": "Sr Sr H H Cl Cl O O 4.18 4.18 10.08 90 90 120", + "crystal_text_llm": "4.2 4.2 10.1\n90 90 120\nSr\n0.67 0.33 0.20\nSr\n0.33 0.67 0.70\nH\n0.00 0.00 0.86\nH\n0.00 0.00 0.36\nCl\n0.33 0.67 0.01\nCl\n0.67 0.33 0.51\nO\n0.00 0.00 0.26\nO\n0.00 0.00 0.76", + "slices": "Sr Sr H H Cl Cl O O 0 6 o o o 0 6 + o o 0 6 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o - o 0 4 + o o 0 5 o o o 1 5 - o o 1 5 o o o 1 5 o + o 1 7 o + o 1 7 o o o 1 7 + + o 1 2 o + o 1 2 o o o 1 2 + + o 1 4 o o + 2 7 o o o 2 4 o - + 2 4 o o + 2 4 - - + 3 6 o o o 3 5 o o o 3 5 - o o 3 5 - - o 4 7 o + - 4 7 o o - 4 7 + + - 4 6 o + o 4 6 o o o 4 6 + + o 5 6 o o o 5 6 + o o 5 6 + + o 5 7 o o o 5 7 + o o 5 7 + + o " + }, + { + "local_env": "P4/nmm\nAs (2a) [As]1[Th]2[As][Th@]34[Th@@]51[As][Th@]2([As]35)[As]4\nTh (2c) [As][Th]([Se])([Se])([Se])([Se])[As].[As].[As].[Se]\nSe (2c) [Se]1[Th]2[Th]3[Se][Th@]41[Se][Th@]13[Th@]2([Se]4)[Se]1", + "composition": "As2Se2Th2", + "cif_symmetrized": "data_ThAsSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThAsSe\n_chemical_formula_sum 'Th2 As2 Se2'\n_cell_volume 146.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.73 1.0\n As As1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_ThAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAsSe\n_chemical_formula_sum 'Th2 As2 Se2'\n_cell_volume 146.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.73 1.0\n Th Th1 1 0.25 0.25 0.27 1.0\n As As2 1 0.75 0.25 0.0 1.0\n As As3 1 0.25 0.75 0.0 1.0\n Se Se4 1 0.75 0.75 0.37 1.0\n Se Se5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Th\nTh 1 5.0\nAs 2 3.1 1 108\nAs 3 2.9 2 61 1 -100\nSe 2 3.1 1 37 3 -30\nSe 1 3.1 2 37 5 -180", + "mbid": "mb-log-kvrh-02912", + "atom_sequences": "Th Th As As Se Se", + "atom_sequences_plusplus": "Th Th As As Se Se 4.14 4.14 8.54 90 90 90", + "crystal_text_llm": "4.1 4.1 8.5\n90 90 90\nTh\n0.75 0.75 0.73\nTh\n0.25 0.25 0.27\nAs\n0.75 0.25 0.00\nAs\n0.25 0.75 0.00\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63", + "slices": "Th Th As As Se Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 o - o 2 5 + o - 2 5 o o - 3 4 o o o 3 4 - o o 3 5 o + - 3 5 o o - 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P4/nmm\nBi (2a) [Bi]1[Th]2[Bi]3[Th]4[Th]1[Bi]1[Th]2[Bi]4[Bi]31\nTe (2c) [Te]1[Th]2[Th]3[Te][Th]451[Te][Th]2[Th]3([Te]4)[Te]5\nTh (2c) [Te][Th]([Bi]1[Bi][Bi][Bi]1)([Te])([Te])([Te])[Te]", + "composition": "Bi2Te2Th2", + "cif_symmetrized": "data_ThBiTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural ThBiTe\n_chemical_formula_sum 'Th2 Bi2 Te2'\n_cell_volume 189.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.72 1.0\n Bi Bi1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_ThBiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThBiTe\n_chemical_formula_sum 'Th2 Bi2 Te2'\n_cell_volume 189.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.72 1.0\n Th Th1 1 0.25 0.25 0.28 1.0\n Bi Bi2 1 0.75 0.25 0.0 1.0\n Bi Bi3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.37 1.0\n Te Te5 1 0.25 0.25 0.63 1.0\n", + "zmatrix": "Th\nTh 1 5.2\nBi 2 3.4 1 108\nBi 3 3.2 2 62 1 -100\nTe 1 3.3 2 38 3 29\nTe 2 3.3 1 38 5 180", + "mbid": "mb-log-kvrh-02913", + "atom_sequences": "Th Th Bi Bi Te Te", + "atom_sequences_plusplus": "Th Th Bi Bi Te Te 4.53 4.53 9.26 90 90 90", + "crystal_text_llm": "4.5 4.5 9.3\n90 90 90\nTh\n0.75 0.75 0.72\nTh\n0.25 0.25 0.28\nBi\n0.75 0.25 0.00\nBi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63", + "slices": "Th Th Bi Bi Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "R-3\nBi (2c) [O][Bi]([O])[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nO (6f) [Na][Bi]O[Bi].[Na]", + "composition": "Bi2Na2O6", + "cif_symmetrized": "data_NaBiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 16.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NaBiO3\n_chemical_formula_sum 'Na6 Bi6 O18'\n_cell_volume 456.19\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.14 1.0\n Bi Bi1 6 0.0 0.0 0.34 1.0\n O O2 18 0.02 0.39 0.93 1.0\n", + "cif_p1": "data_NaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 6.35\n_cell_angle_alpha 53.15\n_cell_angle_beta 53.15\n_cell_angle_gamma 53.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiO3\n_chemical_formula_sum 'Na2 Bi2 O6'\n_cell_volume 152.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.14 0.14 0.14 1.0\n Na Na7 1 0.86 0.86 0.86 1.0\n Bi Bi8 1 0.34 0.34 0.34 1.0\n Bi Bi9 1 0.66 0.66 0.66 1.0\n O O0 1 0.06 0.7 0.46 1.0\n O O1 1 0.7 0.46 0.06 1.0\n O O2 1 0.46 0.06 0.7 1.0\n O O3 1 0.94 0.3 0.54 1.0\n O O4 1 0.54 0.94 0.3 1.0\n O O5 1 0.3 0.54 0.94 1.0\n", + "zmatrix": "Na\nNa 1 11.8\nBi 1 3.3 2 0\nBi 2 3.3 3 0 1 -90\nO 3 2.1 4 60 1 -123\nO 3 2.1 5 97 4 -49\nO 3 2.1 6 97 5 -98\nO 4 2.1 6 51 7 72\nO 4 2.1 8 97 6 -22\nO 4 2.1 8 97 9 98", + "mbid": "mb-log-kvrh-02922", + "atom_sequences": "Na Na Bi Bi O O O O O O", + "atom_sequences_plusplus": "Na Na Bi Bi O O O O O O 6.35 6.35 6.35 53 53 53", + "crystal_text_llm": "6.4 6.4 6.4\n53 53 53\nNa\n0.14 0.14 0.14\nNa\n0.86 0.86 0.86\nBi\n0.34 0.34 0.34\nBi\n0.66 0.66 0.66\nO\n0.06 0.70 0.46\nO\n0.70 0.46 0.06\nO\n0.46 0.06 0.70\nO\n0.94 0.30 0.54\nO\n0.54 0.94 0.30\nO\n0.30 0.54 0.94", + "slices": "Na Na Bi Bi O O O O O O 0 4 o - o 0 5 - o o 0 7 - o o 0 6 o o - 0 8 o - o 0 9 o o - 1 5 o o + 1 6 o + o 1 8 o o + 1 4 + o o 1 9 + o o 1 7 o + o 2 7 - o o 2 4 o o o 2 8 o - o 2 6 o o o 2 9 o o - 2 5 o o o 3 9 o o o 3 5 o o + 3 8 o o o 3 6 o + o 3 7 o o o 3 4 + o o " + }, + { + "local_env": "P-42_1m\nAg (2a) [Te][Ag]([Te])([Te])[Te]\nTm (2c) [Te][Tm]([Te])([Te])([Te])([Te])[Te]\nTe (4e) [Te]1[Ag]2[Tm][Ag]1[Tm]2.[Tm]", + "composition": "Ag2Te4Tm2", + "cif_symmetrized": "data_TmAgTe2\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 7.1\n_cell_length_b 7.1\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural TmAgTe2\n_chemical_formula_sum 'Tm2 Ag2 Te4'\n_cell_volume 234.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.5 0.2 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.2 0.7 0.71 1.0\n", + "cif_p1": "data_TmAgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 7.1\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAgTe2\n_chemical_formula_sum 'Tm2 Ag2 Te4'\n_cell_volume 234.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.8 0.0 0.5 1.0\n Tm Tm1 1 0.2 0.5 0.0 1.0\n Ag Ag2 1 0.0 0.5 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n Te Te4 1 0.29 0.2 0.7 1.0\n Te Te5 1 0.71 0.3 0.2 1.0\n Te Te6 1 0.29 0.8 0.3 1.0\n Te Te7 1 0.71 0.7 0.8 1.0\n", + "zmatrix": "Tm\nTm 1 5.7\nAg 2 3.7 1 62\nAg 2 3.7 3 86 1 60\nTe 3 2.9 1 33 4 121\nTe 1 3.0 2 21 5 -136\nTe 3 2.9 2 53 6 94\nTe 5 4.1 7 52 3 -128", + "mbid": "mb-log-kvrh-02939", + "atom_sequences": "Tm Tm Ag Ag Te Te Te Te", + "atom_sequences_plusplus": "Tm Tm Ag Ag Te Te Te Te 4.65 7.1 7.1 90 90 90", + "crystal_text_llm": "4.7 7.1 7.1\n90 90 90\nTm\n0.80 0.00 0.50\nTm\n0.20 0.50 0.00\nAg\n0.00 0.50 0.50\nAg\n0.00 0.00 0.00\nTe\n0.29 0.20 0.70\nTe\n0.71 0.30 0.20\nTe\n0.29 0.80 0.30\nTe\n0.71 0.70 0.80", + "slices": "Tm Tm Ag Ag Te Te Te Te 0 6 o - o 0 6 + - o 0 7 o - o 0 5 o o o 0 4 o o o 0 4 + o o 1 5 - o o 1 5 o o o 1 7 - o - 1 7 o o - 1 4 o o - 1 6 o o o 2 5 - o o 2 7 - o o 2 4 o o o 2 6 o o o 3 7 - - - 3 5 - o o 3 6 o - o 3 4 o o - " + }, + { + "local_env": "P6/mmm\nNd (1a) [Ga]1=[Ga][Ga]2[Nd@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Nd]45[Nd]673[Ga]2[Nd]234[Ga]1[Nd]62[Nd]7[Nd]53", + "composition": "Ga2Nd", + "cif_symmetrized": "data_NdGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NdGa2\n_chemical_formula_sum 'Nd1 Ga2'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_NdGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdGa2\n_chemical_formula_sum 'Nd1 Ga2'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Nd\nGa 1 3.3\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-02954", + "atom_sequences": "Nd Ga Ga", + "atom_sequences_plusplus": "Nd Ga Ga 4.28 4.28 4.3 90 90 120", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 119\nNd\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Nd Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Np@]23O[Np]456[Se][Np@]1(O[Np]([Se]2)([Se]3)(O5)O6)[Se]4\nSe (2c) O1[Np]2O[Np@]34O[Np@]5(O[Np]1[Se][Np@@]([Se]2)([Se]4)[Se]5)[Se]3\nNp (2c) [O][Np]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", + "composition": "Np2O2Se2", + "cif_symmetrized": "data_NpSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NpSeO\n_chemical_formula_sum 'Np2 Se2 O2'\n_cell_volume 105.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 2 0.0 0.5 0.82 1.0\n Se Se1 2 0.0 0.5 0.37 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NpSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSeO\n_chemical_formula_sum 'Np2 Se2 O2'\n_cell_volume 105.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.75 0.75 0.82 1.0\n Np Np1 1 0.25 0.25 0.18 1.0\n Se Se2 1 0.75 0.75 0.37 1.0\n Se Se3 1 0.25 0.25 0.63 1.0\n O O4 1 0.75 0.25 0.0 1.0\n O O5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Np\nNp 1 5.2\nSe 2 3.0 1 33\nSe 1 3.0 2 33 3 180\nO 2 2.3 3 73 4 -142\nO 2 2.3 5 73 3 77", + "mbid": "mb-log-kvrh-02956", + "atom_sequences": "Np Np Se Se O O", + "atom_sequences_plusplus": "Np Np Se Se O O 3.88 3.88 6.98 90 90 90", + "crystal_text_llm": "3.9 3.9 7.0\n90 90 90\nNp\n0.75 0.75 0.82\nNp\n0.25 0.25 0.18\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Np Np Se Se O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P4_2/nmc\nFe (2a) [N][Fe]([N])([N])[N]\nLi (4d) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nLi (8f) [Li]N([Li])[Li].[Li]N([Li])[Li].[Li][N].[N]\nN (8g) [Li][N]([Fe])([Li])[Li].[Li].[Li].[Li]", + "composition": "Fe2Li12N8", + "cif_symmetrized": "data_Li6FeN4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6FeN4\n_chemical_formula_sum 'Li12 Fe2 N8'\n_cell_volume 205.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.22 0.22 0.5 1.0\n Li Li1 4 0.0 0.5 0.39 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n N N3 8 0.0 0.23 0.19 1.0\n", + "cif_p1": "data_Li6FeN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6FeN4\n_chemical_formula_sum 'Li12 Fe2 N8'\n_cell_volume 205.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.61 1.0\n Li Li1 1 0.0 0.5 0.89 1.0\n Li Li2 1 0.0 0.5 0.39 1.0\n Li Li3 1 0.5 0.0 0.11 1.0\n Li Li4 1 0.22 0.22 0.5 1.0\n Li Li5 1 0.78 0.78 0.5 1.0\n Li Li6 1 0.72 0.72 0.0 1.0\n Li Li7 1 0.28 0.28 0.0 1.0\n Li Li8 1 0.22 0.78 0.5 1.0\n Li Li9 1 0.78 0.22 0.5 1.0\n Li Li10 1 0.72 0.28 0.0 1.0\n Li Li11 1 0.28 0.72 0.0 1.0\n Fe Fe12 1 0.5 0.5 0.5 1.0\n Fe Fe13 1 0.0 0.0 0.0 1.0\n N N14 1 0.5 0.27 0.31 1.0\n N N15 1 0.5 0.73 0.31 1.0\n N N16 1 0.0 0.77 0.19 1.0\n N N17 1 0.0 0.23 0.19 1.0\n N N18 1 0.27 0.5 0.69 1.0\n N N19 1 0.73 0.5 0.69 1.0\n N N20 1 0.77 0.0 0.81 1.0\n N N21 1 0.23 0.0 0.81 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 2 2.5 1 74\nLi 1 2.5 3 77 2 180\nLi 1 2.4 3 8 4 -90\nLi 5 5.2 1 82 3 0\nLi 6 2.5 4 58 5 -118\nLi 4 2.4 5 55 3 0\nLi 3 2.4 2 77 5 -106\nLi 1 2.4 4 77 5 -106\nLi 4 2.4 10 55 7 26\nLi 9 2.5 7 42 8 -53\nFe 5 2.6 6 0 9 -90\nFe 8 2.6 5 75 4 86\nN 13 1.8 4 0 5 -117\nN 13 1.8 9 53 6 -40\nN 3 2.0 12 44 9 76\nN 14 1.8 3 0 8 117\nN 13 1.8 2 0 5 -117\nN 13 1.8 10 53 6 -40\nN 1 2.0 10 56 20 -96\nN 1 2.0 5 56 19 96", + "mbid": "mb-log-kvrh-02958", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe N N N N N N N N 6.48 6.48 4.9 90 90 90", + "crystal_text_llm": "6.5 6.5 4.9\n90 90 90\nLi\n0.50 0.00 0.61\nLi\n0.00 0.50 0.89\nLi\n0.00 0.50 0.39\nLi\n0.50 0.00 0.11\nLi\n0.22 0.22 0.50\nLi\n0.78 0.78 0.50\nLi\n0.72 0.72 0.00\nLi\n0.28 0.28 0.00\nLi\n0.22 0.78 0.50\nLi\n0.78 0.22 0.50\nLi\n0.72 0.28 0.00\nLi\n0.28 0.72 0.00\nFe\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.27 0.31\nN\n0.50 0.73 0.31\nN\n0.00 0.77 0.19\nN\n0.00 0.23 0.19\nN\n0.27 0.50 0.69\nN\n0.73 0.50 0.69\nN\n0.77 0.00 0.81\nN\n0.23 0.00 0.81", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe N N N N N N N N 0 8 o - o 0 4 o o o 0 21 o o o 0 15 o - o 0 5 o - o 0 14 o o o 0 9 o o o 0 3 o o o 0 3 o o + 0 20 o o o 1 10 - o + 1 19 - o o 1 6 - o + 1 17 o o + 1 7 o o + 1 18 o o o 1 2 o o o 1 2 o o + 1 11 o o + 1 16 o o + 2 9 - o o 2 19 - o o 2 5 - o o 2 17 o o o 2 4 o o o 2 16 o o o 2 18 o o o 2 8 o o o 3 11 o - o 3 7 o o o 3 21 o o - 3 6 o - o 3 15 o - o 3 10 o o o 3 20 o o - 3 14 o o o 4 17 o o o 4 21 o o o 4 14 o o o 4 7 o o o 4 7 o o + 4 18 o o o 5 15 o o o 5 6 o o o 5 6 o o + 5 19 o o o 5 20 o + o 5 16 + o o 6 15 o o o 6 19 o o - 6 20 o + - 6 16 + o o 7 21 o o - 7 17 o o o 7 18 o o - 7 14 o o o 8 16 o o o 8 15 o o o 8 11 o o o 8 11 o o + 8 18 o o o 8 21 o + o 9 20 o o o 9 14 o o o 9 10 o o o 9 10 o o + 9 19 o o o 9 17 + o o 10 14 o o o 10 20 o o - 10 17 + o o 10 19 o o - 11 18 o o - 11 21 o + - 11 16 o o o 11 15 o o o 12 18 o o o 12 14 o o o 12 15 o o o 12 19 o o o 13 20 - o - 13 16 o - o 13 21 o o - 13 17 o o o " + }, + { + "local_env": "P6_3/m\nRe (2c) [N][Re](=[N])[N]\nN (6h) N#[Re]\nSr (6h) [N][Sr][N].[N].[N].[N]", + "composition": "N6Re2Sr6", + "cif_symmetrized": "data_Sr3ReN3\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 7.83\n_cell_length_b 7.83\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Sr3ReN3\n_chemical_formula_sum 'Sr6 Re2 N6'\n_cell_volume 288.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.1 0.36 0.75 1.0\n Re Re1 2 0.33 0.67 0.25 1.0\n N N2 6 0.11 0.42 0.25 1.0\n", + "cif_p1": "data_Sr3ReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.83\n_cell_length_b 7.83\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3ReN3\n_chemical_formula_sum 'Sr6 Re2 N6'\n_cell_volume 288.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9 0.64 0.25 1.0\n Sr Sr1 1 0.74 0.1 0.25 1.0\n Sr Sr2 1 0.36 0.26 0.25 1.0\n Sr Sr3 1 0.1 0.36 0.75 1.0\n Sr Sr4 1 0.26 0.9 0.75 1.0\n Sr Sr5 1 0.64 0.74 0.75 1.0\n Re Re6 1 0.67 0.33 0.75 1.0\n Re Re7 1 0.33 0.67 0.25 1.0\n N N8 1 0.89 0.58 0.75 1.0\n N N9 1 0.69 0.11 0.75 1.0\n N N10 1 0.42 0.31 0.75 1.0\n N N11 1 0.11 0.42 0.25 1.0\n N N12 1 0.31 0.89 0.25 1.0\n N N13 1 0.58 0.69 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 3.8\nSr 2 3.8 1 60\nSr 3 3.7 1 110 2 128\nSr 4 3.8 3 109 1 46\nSr 1 3.7 5 24 4 -76\nRe 6 3.3 1 60 2 17\nRe 3 3.3 4 60 5 -17\nN 7 1.8 1 52 6 -68\nN 7 1.8 2 52 9 -118\nN 7 1.8 4 6 3 -78\nN 8 1.8 4 52 3 68\nN 8 1.8 5 52 12 118\nN 8 1.8 1 6 6 78", + "mbid": "mb-log-kvrh-02970", + "atom_sequences": "Sr Sr Sr Sr Sr Sr Re Re N N N N N N", + "atom_sequences_plusplus": "Sr Sr Sr Sr Sr Sr Re Re N N N N N N 7.83 7.83 5.43 90 90 119", + "crystal_text_llm": "7.8 7.8 5.4\n90 90 119\nSr\n0.90 0.64 0.25\nSr\n0.74 0.10 0.25\nSr\n0.36 0.26 0.25\nSr\n0.10 0.36 0.75\nSr\n0.26 0.90 0.75\nSr\n0.64 0.74 0.75\nRe\n0.67 0.33 0.75\nRe\n0.33 0.67 0.25\nN\n0.89 0.58 0.75\nN\n0.69 0.11 0.75\nN\n0.42 0.31 0.75\nN\n0.11 0.42 0.25\nN\n0.31 0.89 0.25\nN\n0.58 0.69 0.25", + "slices": "Sr Sr Sr Sr Sr Sr Re Re N N N N N N 0 13 o o o 0 8 o o - 0 8 o o o 0 11 + o o 0 12 + o o 0 7 + o o 1 12 o - o 1 7 o - o 1 9 o o - 1 9 o o o 1 13 o - o 1 11 + o o 2 11 o o o 2 7 o o o 2 12 o - o 2 10 o o - 2 10 o o o 2 13 o o o 3 9 - o o 3 6 - o o 3 11 o o o 3 11 o o + 3 8 - o o 3 10 o o o 4 8 - o o 4 10 o + o 4 12 o o o 4 12 o o + 4 9 o + o 4 6 o + o 5 13 o o o 5 13 o o + 5 10 o o o 5 9 o + o 5 8 o o o 5 6 o o o 6 10 o o o 6 9 o o o 6 8 o o o 7 11 o o o 7 12 o o o 7 13 o o o " + }, + { + "local_env": "Immm\nCr (1a) [Ni]1234[Cr]567[Ni@]83[Ni@]39[Ni@@]%102[Ni]2%111[Cr]1%1245[Cr]43%10[Ni@]3%11[Ni@@]62[Ni@@]27[Ni]891[Ni]%12432\nNi (2i) [Ni@@]123[Ni@@]45[Cr]671[Ni@]18[Ni]9%105[Cr@]54[Cr]4%112[Ni]2%123[Ni@]61[Cr@]1%12[Ni]35%11[Ni]7942[Cr]8%1013", + "composition": "CrNi2", + "cif_symmetrized": "data_CrNi2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.47\n_cell_length_b 3.55\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural CrNi2\n_chemical_formula_sum 'Cr2 Ni4'\n_cell_volume 65.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_CrNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 146.52\n_cell_angle_beta 131.14\n_cell_angle_gamma 60.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi2\n_chemical_formula_sum 'Cr1 Ni2'\n_cell_volume 32.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.67 0.0 1.0\n Ni Ni2 1 0.33 0.33 0.0 1.0\n", + "zmatrix": "Cr\nNi 1 4.9\nNi 2 2.5 1 0", + "mbid": "mb-log-kvrh-02977", + "atom_sequences": "Cr Ni Ni", + "atom_sequences_plusplus": "Cr Ni Ni 4.3 4.3 4.3 146 131 60", + "crystal_text_llm": "4.3 4.3 4.3\n146 131 60\nCr\n0.00 0.00 0.00\nNi\n0.67 0.67 0.00\nNi\n0.33 0.33 0.00", + "slices": "Cr Ni Ni 0 2 - - - 0 2 - o o 0 2 o - o 0 2 o o o 0 2 o o + 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o + 0 0 o + + 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + + 1 1 o + + 2 2 o + + " + }, + { + "local_env": "Pm-3m\nGa (1a) [Ga]12[Mn]345[Mn@@]67[Mn@@]84[Mn@@]49[Mn]%10%112[Mn]2%121[Mn@]5([Mn@]13[Mn@@]%10%12[Mn@]891)[Mn@]62[Mn@]74%11\nN (1b) [Mn]12[Mn]3[Mn@@]41[N@@]13[Mn@]32[Mn]4[Mn]13\nMn (3c) [N][Mn][N]", + "composition": "GaMn3N", + "cif_symmetrized": "data_Mn3GaN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3GaN\n_chemical_formula_sum 'Mn3 Ga1 N1'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.99\n_cell_angle_gamma 90.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3GaN\n_chemical_formula_sum 'Mn3 Ga1 N1'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.5 1.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Ga Ga3 1 0.0 1.0 1.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 2 2.7 1 60\nGa 3 2.7 2 60 1 180\nN 3 1.9 2 45 1 55", + "mbid": "mb-log-kvrh-02986", + "atom_sequences": "Mn Mn Mn Ga N", + "atom_sequences_plusplus": "Mn Mn Mn Ga N 3.78 3.78 3.78 90 89 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 89 90\nMn\n0.50 0.50 0.00\nMn\n0.50 1.00 0.50\nMn\n0.00 0.50 0.50\nGa\n0.00 1.00 1.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Ga N 0 4 o o - 0 4 o o o 0 3 + o - 0 3 + - - 0 3 o o - 0 3 o - - 1 4 o + o 1 4 o o o 1 3 + o o 1 3 + o - 1 3 o o o 1 3 o o - 2 4 - o o 2 4 o o o 2 3 o - o 2 3 o - - 2 3 o o o 2 3 o o - " + }, + { + "local_env": "P-3m1\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "FeH2O2", + "cif_symmetrized": "data_Fe(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Fe(HO)2\n_chemical_formula_sum 'Fe1 H2 O2'\n_cell_volume 43.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.56 1.0\n O O2 2 0.33 0.67 0.77 1.0\n", + "cif_p1": "data_Fe(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(HO)2\n_chemical_formula_sum 'Fe1 H2 O2'\n_cell_volume 43.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n H H1 1 0.33 0.67 0.56 1.0\n H H2 1 0.67 0.33 0.44 1.0\n O O3 1 0.33 0.67 0.77 1.0\n O O4 1 0.67 0.33 0.23 1.0\n", + "zmatrix": "Fe\nH 1 3.2\nH 2 2.0 1 60\nO 2 1.0 3 106 1 143\nO 3 1.0 1 44 2 -123", + "mbid": "mb-log-kvrh-02988", + "atom_sequences": "Fe H H O O", + "atom_sequences_plusplus": "Fe H H O O 3.31 3.31 4.56 90 90 120", + "crystal_text_llm": "3.3 3.3 4.6\n89 90 120\nFe\n0.00 0.00 0.00\nH\n0.33 0.67 0.56\nH\n0.67 0.33 0.44\nO\n0.33 0.67 0.77\nO\n0.67 0.33 0.23", + "slices": "Fe H H O O 0 3 - - - 0 3 o o - 0 3 o - - 0 4 - o o 0 4 - - o 0 4 o o o 1 3 o o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@@]123[Tm]4567[Tm]89%101[Tm]1%11%122[Tm]2%1334[Rh@]35[Tm]45%14%15[Rh@@]68[Tm]68%14([Rh]79124)[Rh@@]%10%11[Tm]126[Rh@@]%12%13[Tm]351[Rh@@]%1582\nTm (1b) [Rh]12[Tm@]34[Rh]5[Tm@]61[Rh@]17[Tm@@]85[Rh@]53[Tm]39%101[Rh@]14[Tm@@]42[Rh@]63[Tm@@]27[Rh@]94[Tm@@]51[Rh@@]8%102", + "composition": "RhTm", + "cif_symmetrized": "data_TmRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmRh\n_chemical_formula_sum 'Tm1 Rh1'\n_cell_volume 38.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmRh\n_chemical_formula_sum 'Tm1 Rh1'\n_cell_volume 38.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tm\nRh 1 2.9", + "mbid": "mb-log-kvrh-02995", + "atom_sequences": "Tm Rh", + "atom_sequences_plusplus": "Tm Rh 3.38 3.38 3.38 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nTm\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Tm Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/nmm\nV (2a) [Hf]12[Hf]345[V@]67[Ge@]84[V@@]41[Hf]6[Hf]169[V]%10%112[Ge@]23[V]351[V]8%112([Ge@]46%10)[Ge@@]793\nHf (2c) [Ge@@]123[Hf@]45[Hf@]61[Hf@]12[Hf@]34[Ge@]23[V@]47[Ge@@]85[V@]54[Ge@]46[Hf]628[Ge@@]21[V@]54[V]3762\nGe (2c) [Ge]123[V]456[V]781[V]192[V]234[Hf]345[Hf]567[Hf]681[Hf]923[Hf]456", + "composition": "Ge2Hf2V2", + "cif_symmetrized": "data_HfVGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfVGe\n_chemical_formula_sum 'Hf2 V2 Ge2'\n_cell_volume 99.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.36 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.75 1.0\n", + "cif_p1": "data_HfVGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfVGe\n_chemical_formula_sum 'Hf2 V2 Ge2'\n_cell_volume 99.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.75 0.36 1.0\n Hf Hf1 1 0.25 0.25 0.64 1.0\n V V2 1 0.75 0.25 0.0 1.0\n V V3 1 0.25 0.75 0.0 1.0\n Ge Ge4 1 0.75 0.75 0.75 1.0\n Ge Ge5 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nV 1 3.2 2 100\nV 3 2.6 1 66 2 95\nGe 2 2.7 1 55 3 156\nGe 3 2.6 4 60 1 62", + "mbid": "mb-log-kvrh-02997", + "atom_sequences": "Hf Hf V V Ge Ge", + "atom_sequences_plusplus": "Hf Hf V V Ge Ge 3.69 3.69 7.3 90 90 90", + "crystal_text_llm": "3.7 3.7 7.3\n90 90 90\nHf\n0.75 0.75 0.36\nHf\n0.25 0.25 0.64\nV\n0.75 0.25 0.00\nV\n0.25 0.75 0.00\nGe\n0.75 0.75 0.75\nGe\n0.25 0.25 0.25", + "slices": "Hf Hf V V Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pnma\nK (4c) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[K]\nK (4c) [H].[H].[H].[H].[H].[H].[H].[H].[KH]\nZn (4c) [ZnH4]\nH (4c) [ZnH]\nH (4c) [ZnH]\nH (8d) [ZnH]", + "composition": "H16K8Zn4", + "cif_symmetrized": "data_K2ZnH4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.8\n_cell_length_b 5.86\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural K2ZnH4\n_chemical_formula_sum 'K8 Zn4 H16'\n_cell_volume 470.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.01 0.75 0.81 1.0\n K K1 4 0.16 0.25 0.59 1.0\n Zn Zn2 4 0.24 0.25 0.92 1.0\n H H3 8 0.19 0.52 0.35 1.0\n H H4 4 0.02 0.25 0.91 1.0\n H H5 4 0.19 0.75 0.57 1.0\n", + "cif_p1": "data_K2ZnH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 7.8\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ZnH4\n_chemical_formula_sum 'K8 Zn4 H16'\n_cell_volume 470.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.34 0.91 1.0\n K K1 1 0.75 0.84 0.59 1.0\n K K2 1 0.25 0.66 0.09 1.0\n K K3 1 0.25 0.16 0.41 1.0\n K K4 1 0.75 0.01 0.19 1.0\n K K5 1 0.75 0.51 0.31 1.0\n K K6 1 0.25 0.99 0.81 1.0\n K K7 1 0.25 0.49 0.69 1.0\n Zn Zn8 1 0.75 0.26 0.58 1.0\n Zn Zn9 1 0.75 0.76 0.92 1.0\n Zn Zn10 1 0.25 0.74 0.42 1.0\n Zn Zn11 1 0.25 0.24 0.08 1.0\n H H12 1 0.98 0.19 0.65 1.0\n H H13 1 0.52 0.69 0.85 1.0\n H H14 1 0.48 0.81 0.35 1.0\n H H15 1 0.02 0.31 0.15 1.0\n H H16 1 0.02 0.81 0.35 1.0\n H H17 1 0.48 0.31 0.15 1.0\n H H18 1 0.52 0.19 0.65 1.0\n H H19 1 0.98 0.69 0.85 1.0\n H H20 1 0.75 0.48 0.59 1.0\n H H21 1 0.75 0.98 0.91 1.0\n H H22 1 0.25 0.52 0.41 1.0\n H H23 1 0.25 0.02 0.09 1.0\n H H24 1 0.75 0.69 0.07 1.0\n H H25 1 0.75 0.19 0.43 1.0\n H H26 1 0.25 0.31 0.93 1.0\n H H27 1 0.25 0.81 0.57 1.0\n", + "zmatrix": "K\nK 1 5.1\nK 2 6.1 1 112\nK 3 5.1 1 38 2 180\nK 4 3.9 3 81 2 -99\nK 2 3.8 3 38 5 16\nK 2 3.9 1 81 6 131\nK 4 3.8 1 38 7 -16\nZn 6 3.4 1 22 4 -50\nZn 1 3.3 2 42 7 -49\nZn 8 3.4 3 22 2 50\nZn 3 3.3 4 42 5 49\nH 9 1.7 1 67 6 118\nH 10 1.7 8 13 7 31\nH 11 1.7 6 51 2 67\nH 12 1.7 3 68 4 62\nH 11 1.7 15 109 3 -54\nH 12 1.7 16 109 6 3\nH 9 1.7 13 109 8 -54\nH 10 1.7 14 109 1 55\nH 9 1.7 13 110 19 121\nH 10 1.7 14 110 20 121\nH 11 1.7 15 110 17 121\nH 12 1.7 16 110 18 121\nH 6 2.9 3 49 15 -98\nH 9 1.7 13 108 19 -117\nH 8 2.9 1 49 19 98\nH 11 1.7 15 108 17 -117", + "mbid": "mb-log-kvrh-02998", + "atom_sequences": "K K K K K K K K Zn Zn Zn Zn H H H H H H H H H H H H H H H H", + "atom_sequences_plusplus": "K K K K K K K K Zn Zn Zn Zn H H H H H H H H H H H H H H H H 5.86 7.8 10.31 90 90 90", + "crystal_text_llm": "5.9 7.8 10.3\n90 90 90\nK\n0.75 0.34 0.91\nK\n0.75 0.84 0.59\nK\n0.25 0.66 0.09\nK\n0.25 0.16 0.41\nK\n0.75 0.01 0.19\nK\n0.75 0.51 0.31\nK\n0.25 0.99 0.81\nK\n0.25 0.49 0.69\nZn\n0.75 0.26 0.58\nZn\n0.75 0.76 0.92\nZn\n0.25 0.74 0.42\nZn\n0.25 0.24 0.08\nH\n0.98 0.19 0.65\nH\n0.52 0.69 0.85\nH\n0.48 0.81 0.35\nH\n0.02 0.31 0.15\nH\n0.02 0.81 0.35\nH\n0.48 0.31 0.15\nH\n0.52 0.19 0.65\nH\n0.98 0.69 0.85\nH\n0.75 0.48 0.59\nH\n0.75 0.98 0.91\nH\n0.25 0.52 0.41\nH\n0.25 0.02 0.09\nH\n0.75 0.69 0.07\nH\n0.75 0.19 0.43\nH\n0.25 0.31 0.93\nH\n0.25 0.81 0.57", + "slices": "K K K K K K K K Zn Zn Zn Zn H H H H H H H H H H H H H H H H 0 18 o o o 0 17 o o + 0 11 o o + 0 11 + o + 0 26 o o o 0 26 + o o 0 13 o o o 0 12 o o o 0 8 o o o 0 15 + o + 0 21 o - o 0 20 o o o 0 19 o o o 0 24 o o + 0 9 o o o 1 27 o o o 1 27 + o o 1 14 o o o 1 10 o o o 1 10 + o o 1 13 o o o 1 18 o + o 1 16 + o o 1 20 o o o 1 19 o o o 1 9 o o o 1 25 o + o 1 8 o + o 1 12 o + o 1 21 o o o 2 15 o o o 2 24 - o o 2 24 o o o 2 19 - o - 2 9 - o - 2 9 o o - 2 16 o o o 2 11 o o o 2 26 o o - 2 22 o o o 2 17 o o o 2 23 o + o 2 13 o o - 2 14 o o o 2 10 o o o 3 16 o - o 3 15 o o o 3 25 - o o 3 25 o o o 3 12 - o o 3 8 - o o 3 8 o o o 3 23 o o o 3 14 o - o 3 27 o - o 3 10 o - o 3 17 o o o 3 11 o o o 3 22 o o o 3 18 o o o 4 14 o - o 4 23 o o o 4 23 + o o 4 17 o o o 4 24 o - o 4 21 o - - 4 16 + - o 4 15 + o o 4 25 o o o 5 17 o o o 5 22 o o o 5 22 + o o 5 14 o o o 5 15 + o o 5 25 o o o 5 20 o o o 5 24 o o o 5 16 + o o 6 21 - o o 6 21 o o o 6 19 - o o 6 12 - + o 6 27 o o o 6 13 o o o 6 18 o + o 6 23 o + + 6 26 o + o 7 20 - o o 7 20 o o o 7 12 - o o 7 19 - o o 7 18 o o o 7 26 o o o 7 27 o o o 7 22 o o o 7 13 o o o 8 18 o o o 8 25 o o o 8 12 o o o 8 20 o o o 9 13 o o o 9 19 o o o 9 24 o o + 9 21 o o o 10 16 o o o 10 22 o o o 10 14 o o o 10 27 o o o 11 15 o o o 11 23 o o o 11 26 o o - 11 17 o o o " + }, + { + "local_env": "P-4m2\nSb (1a) [Ga]1[Hf]2[Ga]3[Hf]4[Hf]1[Ga]1[Hf]2[Ga]4[Sb]31\nGa (1b) [Sb]1[Hf]2[Sb]3[Hf]4[Hf]1[Sb]1[Hf]2[Sb]4[Ga]31\nSb (2g) [Sb]1[Hf]2[Hf@@]34[Sb][Hf@@]51[Sb][Hf@@]14[Hf@@]2([Sb]5)[Sb]31\nHf (2g) [Sb][Hf]1([Sb])([Sb])([Sb])[Sb]2[Ga]1[Sb][Ga]2.[Sb]", + "composition": "GaHf2Sb3", + "cif_symmetrized": "data_Hf2GaSb3\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural Hf2GaSb3\n_chemical_formula_sum 'Hf2 Ga1 Sb3'\n_cell_volume 134.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.26 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.62 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2GaSb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2GaSb3\n_chemical_formula_sum 'Hf2 Ga1 Sb3'\n_cell_volume 134.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.0 0.74 1.0\n Hf Hf1 1 0.0 0.5 0.26 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.5 0.0 0.38 1.0\n Sb Sb4 1 0.0 0.5 0.62 1.0\n Sb Sb5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nGa 2 3.0 1 112\nSb 2 3.0 1 35 3 30\nSb 1 3.0 2 35 4 180\nSb 3 2.8 2 62 4 85", + "mbid": "mb-log-kvrh-03005", + "atom_sequences": "Hf Hf Ga Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Ga Sb Sb Sb 3.93 3.93 8.7 90 90 90", + "crystal_text_llm": "3.9 3.9 8.7\n90 90 90\nHf\n0.50 0.00 0.74\nHf\n0.00 0.50 0.26\nGa\n0.50 0.50 0.00\nSb\n0.50 0.00 0.38\nSb\n0.00 0.50 0.62\nSb\n0.00 0.00 0.00", + "slices": "Hf Hf Ga Sb Sb Sb 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 5 o o + 0 5 + o + 0 2 o - + 0 2 o o + 0 3 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 o o o 1 5 o o o 1 5 o + o 1 4 o o o 2 5 o o o 2 5 o + o 2 5 + o o 2 5 + + o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nSc (1a) [Ag]1[Ag]2[Ag]34[Ag][Ag]5[Ag]61[Ag]1[Sc]725([Ag]6[Ag]37)[Ag]41\nAg (2e) [Ag]1[Sc]23[Ag][Sc]456[Sc]781[Ag]19%104[Ag]2[Sc]289[Ag]57[Sc]6%102[Ag]31", + "composition": "Ag2Sc", + "cif_symmetrized": "data_ScAg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ScAg2\n_chemical_formula_sum 'Sc2 Ag4'\n_cell_volume 114.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_ScAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 5.15\n_cell_angle_alpha 110.35\n_cell_angle_beta 110.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAg2\n_chemical_formula_sum 'Sc1 Ag2'\n_cell_volume 57.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.67 0.33 1.0\n Ag Ag2 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "Sc\nAg 1 2.9\nAg 2 3.0 1 61", + "mbid": "mb-log-kvrh-03009", + "atom_sequences": "Sc Ag Ag", + "atom_sequences_plusplus": "Sc Ag Ag 3.58 3.58 5.15 110 110 90", + "crystal_text_llm": "3.6 3.6 5.1\n110 110 90\nSc\n0.00 0.00 0.00\nAg\n0.67 0.67 0.33\nAg\n0.33 0.33 0.67", + "slices": "Sc Ag Ag 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "P-3m1\nPt (1a) [S][Pt]([S])([S])([S])([S])[S]\nS (2d) [Pt][S]([Pt])[Pt]", + "composition": "PtS2", + "cif_symmetrized": "data_PtS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural PtS2\n_chemical_formula_sum 'Pt1 S2'\n_cell_volume 69.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.2 1.0\n", + "cif_p1": "data_PtS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtS2\n_chemical_formula_sum 'Pt1 S2'\n_cell_volume 69.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt2 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.8 1.0\n S S1 1 0.33 0.67 0.2 1.0\n", + "zmatrix": "Pt\nS 1 5.4\nS 1 2.4 2 51", + "mbid": "mb-log-kvrh-03010", + "atom_sequences": "Pt S S", + "atom_sequences_plusplus": "Pt S S 3.58 3.58 6.25 90 90 120", + "crystal_text_llm": "3.6 3.6 6.3\n90 90 119\nPt\n0.00 0.00 0.00\nS\n0.67 0.33 0.80\nS\n0.33 0.67 0.20", + "slices": "Pt S S 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - - - 0 1 o o - " + }, + { + "local_env": "P6_3/mmc\nEr (2a) [In]12[Zn]3[In]4[Er]563[Zn@@]32[Er@]1([Zn]12[In]7[Er]89%102[In]1[Zn]9[In]%10[Zn]78)[Zn@@]45[In]63\nIn (2c) [Zn]12[Er@]34[Zn]567[Er@]82[Zn]29%10[Er@]%111[Zn]13([Er@]45[Zn]([Er@@]2%111)[Er@@]689)[In]7%10\nZn (2d) [In]12[Er]3[In]4[Er@]53[Zn]3674[Er]1[Er]3[In]5[Er@@]13[Er@@]2([In]61)[In]73", + "composition": "Er2In2Zn2", + "cif_symmetrized": "data_ErZnIn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ErZnIn\n_chemical_formula_sum 'Er2 Zn2 In2'\n_cell_volume 134.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.75 1.0\n In In2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_ErZnIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnIn\n_chemical_formula_sum 'Er2 Zn2 In2'\n_cell_volume 134.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.5 1.0\n Er Er1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n In In4 1 0.33 0.67 0.25 1.0\n In In5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Er\nEr 1 3.6\nZn 1 3.2 2 124\nZn 1 3.2 2 56 3 -60\nIn 4 2.7 1 65 2 72\nIn 3 2.7 1 65 4 -61", + "mbid": "mb-log-kvrh-03020", + "atom_sequences": "Er Er Zn Zn In In", + "atom_sequences_plusplus": "Er Er Zn Zn In In 4.66 4.66 7.15 90 90 120", + "crystal_text_llm": "4.7 4.7 7.1\n90 90 120\nEr\n0.00 0.00 0.50\nEr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nIn\n0.33 0.67 0.25\nIn\n0.67 0.33 0.75", + "slices": "Er Er Zn Zn In In 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P4/mmm\nRu (1a) [Er]12345[Er]6789[Ru@]%103[Er]3%11%121[Ru@@]12[Er]2%135[Er]5%149[Ru@]98[Er]87%10%11[Ru]7463[Er]3%1212[Er]5987[Ru@]%13%143\nMg (1d) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2g) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Er]1[Er][Er][Er]1\nEr (2h) [Mg]1[Er@]23[Mg][Er@@]45[Ru]6783[Ru]39%102[Er]2%111[Mg][Er@@]1([Ru]%12%1332[Er]269%11[Er]7%10%12[Ru]481%132)[Mg]5", + "composition": "Er2Mg3Ru", + "cif_symmetrized": "data_Er2Mg3Ru\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 12.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Er2Mg3Ru\n_chemical_formula_sum 'Er2 Mg3 Ru1'\n_cell_volume 140.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.5 0.5 0.13 1.0\n Mg Mg1 2 0.0 0.0 0.34 1.0\n Mg Mg2 1 0.5 0.5 0.5 1.0\n Ru Ru3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Er2Mg3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 12.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Mg3Ru\n_chemical_formula_sum 'Er2 Mg3 Ru1'\n_cell_volume 140.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.5 0.87 1.0\n Er Er1 1 0.5 0.5 0.13 1.0\n Mg Mg2 1 0.0 0.0 0.66 1.0\n Mg Mg3 1 0.0 0.0 0.34 1.0\n Mg Mg4 1 0.5 0.5 0.5 1.0\n Ru Ru5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Er\nEr 1 9.2\nMg 1 3.5 2 43\nMg 2 3.5 3 23 1 180\nMg 3 3.1 4 49 2 0\nRu 2 2.9 4 82 5 -180", + "mbid": "mb-log-kvrh-03023", + "atom_sequences": "Er Er Mg Mg Mg Ru", + "atom_sequences_plusplus": "Er Er Mg Mg Mg Ru 3.36 3.36 12.5 90 90 90", + "crystal_text_llm": "3.4 3.4 12.5\n90 90 90\nEr\n0.50 0.50 0.87\nEr\n0.50 0.50 0.13\nMg\n0.00 0.00 0.66\nMg\n0.00 0.00 0.34\nMg\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Er Er Mg Mg Mg Ru 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 5 o o + 0 5 o + + 0 5 + o + 0 5 + + + 0 0 + o o 0 0 o + o 0 1 o o + 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 4 - - o 2 4 - o o 2 4 o - o 2 4 o o o 2 2 + o o 2 2 o + o 3 4 - - o 3 4 - o o 3 4 o - o 3 4 o o o 3 3 + o o 3 3 o + o 4 4 + o o 4 4 o + o 5 5 + o o 5 5 o + o " + }, + { + "local_env": "I4/mmm\nPr (1a) [Pr]12[B@]34[Pr]5[B@@]62[Co@@]27[B@]81[Co@]12[B@@]29[Co@@]%101[Co@]67[B@@]5%10[Pr@@]18[B@]56[Co@]73[Co@]34[B@]41[Co@@]13[Co@@]57[B@@]1([Pr]26)[Pr]94\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34", + "composition": "B2Co2Pr", + "cif_symmetrized": "data_Pr(CoB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr(CoB)2\n_chemical_formula_sum 'Pr2 Co4 B4'\n_cell_volume 130.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Pr(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.65\n_cell_angle_alpha 108.53\n_cell_angle_beta 108.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(CoB)2\n_chemical_formula_sum 'Pr1 Co2 B2'\n_cell_volume 65.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.33 1.0\n B B1 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Pr\nCo 1 3.1\nCo 2 2.5 1 66\nB 2 2.0 3 50 1 -83\nB 3 2.0 2 50 4 -180", + "mbid": "mb-log-kvrh-03032", + "atom_sequences": "Pr Co Co B B", + "atom_sequences_plusplus": "Pr Co Co B B 3.59 3.59 5.65 108 108 90", + "crystal_text_llm": "3.6 3.6 5.6\n108 108 89\nPr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.66 0.66 0.33\nB\n0.34 0.34 0.67", + "slices": "Pr Co Co B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nPr (4c) [O][Pr]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Pr][Pr]1[Fe]O[Fe]1\nO (8d) O1[Fe]2[Pr]3[Fe]41[Pr]2[Pr]34", + "composition": "Fe4O12Pr4", + "cif_symmetrized": "data_PrFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.7\n_cell_length_b 7.9\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural PrFeO3\n_chemical_formula_sum 'Pr4 Fe4 O12'\n_cell_volume 249.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.05 0.75 0.49 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n O O2 8 0.21 0.05 0.71 1.0\n O O3 4 0.03 0.25 0.09 1.0\n", + "cif_p1": "data_PrFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.7\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrFeO3\n_chemical_formula_sum 'Pr4 Fe4 O12'\n_cell_volume 249.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr16 1 0.01 0.95 0.75 1.0\n Pr Pr17 1 0.51 0.55 0.25 1.0\n Pr Pr18 1 0.49 0.45 0.75 1.0\n Pr Pr19 1 0.99 0.05 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.71 0.29 0.45 1.0\n O O1 1 0.21 0.21 0.55 1.0\n O O2 1 0.79 0.79 0.05 1.0\n O O3 1 0.29 0.71 0.95 1.0\n O O4 1 0.29 0.71 0.55 1.0\n O O5 1 0.79 0.79 0.45 1.0\n O O6 1 0.21 0.21 0.95 1.0\n O O7 1 0.71 0.29 0.05 1.0\n O O8 1 0.09 0.47 0.25 1.0\n O O9 1 0.59 0.03 0.75 1.0\n O O10 1 0.91 0.53 0.75 1.0\n O O11 1 0.41 0.97 0.25 1.0\n", + "zmatrix": "Pr\nPr 1 5.3\nPr 1 3.9 2 48\nPr 2 3.9 3 85 1 180\nFe 1 3.2 3 56 2 49\nFe 3 3.2 4 37 2 98\nFe 4 3.4 2 61 6 84\nFe 2 3.5 5 69 7 59\nO 6 2.1 2 37 4 57\nO 6 2.0 5 15 3 83\nO 2 2.6 9 117 4 -53\nO 3 2.4 1 42 5 -145\nO 5 2.0 3 46 1 57\nO 2 2.6 9 70 13 67\nO 3 2.6 12 70 10 -60\nO 7 2.1 2 37 4 -57\nO 5 2.0 8 15 2 -22\nO 6 2.0 3 50 10 -124\nO 3 2.4 14 55 9 88\nO 2 2.5 11 68 14 72", + "mbid": "mb-log-kvrh-03048", + "atom_sequences": "Pr Pr Pr Pr Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pr Pr Pr Pr Fe Fe Fe Fe O O O O O O O O O O O O 5.54 5.7 7.9 90 90 90", + "crystal_text_llm": "5.5 5.7 7.9\n90 90 90\nPr\n0.01 0.95 0.75\nPr\n0.51 0.55 0.25\nPr\n0.49 0.45 0.75\nPr\n0.99 0.05 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.71 0.29 0.45\nO\n0.21 0.21 0.55\nO\n0.79 0.79 0.05\nO\n0.29 0.71 0.95\nO\n0.29 0.71 0.55\nO\n0.79 0.79 0.45\nO\n0.21 0.21 0.95\nO\n0.71 0.29 0.05\nO\n0.09 0.47 0.25\nO\n0.59 0.03 0.75\nO\n0.91 0.53 0.75\nO\n0.41 0.97 0.25", + "slices": "Pr Pr Pr Pr Fe Fe Fe Fe O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 19 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 8 - o o 4 13 - o o 4 18 - o o 4 16 o o o 4 9 o o o 4 12 o o o 5 19 o - o 5 12 o - o 5 9 o o o 5 13 o - o 5 8 o o o 5 17 o o o 6 11 o - - 6 19 o - o 6 14 o o - 6 10 o - o 6 17 o o - 6 15 o o o 7 15 - o o 7 18 - o - 7 10 - o o 7 14 o o - 7 16 o o o 7 11 o o - " + }, + { + "local_env": "I4mm\nGe (1a) [Ge]1[Ce]234[Ce]561[Rh]174[Ce]483[Ge]2[Ge@]27[Ge]5[Ce]614[Ge]82\nCe (1a) [Ge]1[Rh]2[Ge][Rh]3[Ge][Rh]4[Ge][Rh]1[Ge@@]15[Ge]6[Ge@]72[Ge]2[Ge@@]83[Ce]3917[Ge@@]15[Rh@]62[Ge@@]83[Ge@@]491\nRh (1a) [Ge][Rh]([Ge])([Ge])([Ge])[Ge]\nGe (2b) [Ce]1[Ge]2[Rh]3[Ge]1[Ge@@]14[Ge@@]53[Ge@]32[Ge]2[Ce@]13[Ge]4[Rh]52", + "composition": "CeGe3Rh", + "cif_symmetrized": "data_CeGe3Rh\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 10.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural CeGe3Rh\n_chemical_formula_sum 'Ce2 Ge6 Rh2'\n_cell_volume 196.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.58 1.0\n Ge Ge1 4 0.0 0.5 0.34 1.0\n Ge Ge2 2 0.0 0.0 0.0 1.0\n Rh Rh3 2 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_CeGe3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 5.92\n_cell_angle_alpha 111.97\n_cell_angle_beta 111.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeGe3Rh\n_chemical_formula_sum 'Ce1 Ge3 Rh1'\n_cell_volume 98.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.58 0.58 0.15 1.0\n Ge Ge0 1 0.84 0.34 0.68 1.0\n Ge Ge1 1 0.34 0.84 0.68 1.0\n Ge Ge2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.24 0.24 0.48 1.0\n", + "zmatrix": "Ce\nGe 1 3.5\nGe 2 3.1 1 63\nGe 1 3.2 3 75 2 82\nRh 4 2.4 3 33 2 50", + "mbid": "mb-log-kvrh-03049", + "atom_sequences": "Ce Ge Ge Ge Rh", + "atom_sequences_plusplus": "Ce Ge Ge Ge Rh 4.43 4.43 5.92 111 111 90", + "crystal_text_llm": "4.4 4.4 5.9\n111 111 90\nCe\n0.58 0.58 0.15\nGe\n0.84 0.34 0.68\nGe\n0.34 0.84 0.68\nGe\n0.00 0.00 0.00\nRh\n0.24 0.24 0.48", + "slices": "Ce Ge Ge Ge Rh 0 4 o o - 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o - - 0 2 o o - 0 2 o o o 0 2 + o o 0 1 - o - 0 1 o o - 0 1 o o o 0 1 o + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 1 4 o o o 1 4 + o o 1 3 + o + 1 3 + + + 2 4 o o o 2 4 o + o 2 3 o + + 2 3 + + + 3 4 o o o " + }, + { + "local_env": "Pnma\nMn (4a) [O][Mn]([O])([O])([O])([O])[O]\nSm (4c) [O][Sm]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Sm][Sm]1[Mn]O[Mn]1\nO (8d) O1[Mn]2[Sm]3[Mn]41[Sm]2[Sm]34", + "composition": "Mn4O12Sm4", + "cif_symmetrized": "data_SmMnO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.93\n_cell_length_b 7.59\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SmMnO3\n_chemical_formula_sum 'Sm4 Mn4 O12'\n_cell_volume 243.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.08 0.75 0.48 1.0\n Mn Mn1 4 0.0 0.0 0.0 1.0\n O O2 8 0.18 0.05 0.71 1.0\n O O3 4 0.03 0.25 0.11 1.0\n", + "cif_p1": "data_SmMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.93\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmMnO3\n_chemical_formula_sum 'Sm4 Mn4 O12'\n_cell_volume 243.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm16 1 0.02 0.92 0.75 1.0\n Sm Sm17 1 0.52 0.58 0.25 1.0\n Sm Sm18 1 0.48 0.42 0.75 1.0\n Sm Sm19 1 0.98 0.08 0.25 1.0\n Mn Mn12 1 0.5 0.0 0.5 1.0\n Mn Mn13 1 0.0 0.5 0.5 1.0\n Mn Mn14 1 0.0 0.5 0.0 1.0\n Mn Mn15 1 0.5 0.0 0.0 1.0\n O O0 1 0.71 0.32 0.45 1.0\n O O1 1 0.21 0.18 0.55 1.0\n O O2 1 0.79 0.82 0.05 1.0\n O O3 1 0.29 0.68 0.95 1.0\n O O4 1 0.29 0.68 0.55 1.0\n O O5 1 0.79 0.82 0.45 1.0\n O O6 1 0.21 0.18 0.95 1.0\n O O7 1 0.71 0.32 0.05 1.0\n O O8 1 0.11 0.47 0.25 1.0\n O O9 1 0.61 0.03 0.75 1.0\n O O10 1 0.89 0.53 0.75 1.0\n O O11 1 0.39 0.97 0.25 1.0\n", + "zmatrix": "Sm\nSm 1 5.1\nSm 1 3.9 2 50\nSm 2 3.9 3 81 1 -180\nMn 3 3.1 4 38 2 104\nMn 1 3.1 3 54 2 53\nMn 2 3.4 6 67 5 110\nMn 4 3.3 5 71 2 -71\nO 5 2.2 2 33 4 57\nO 5 1.9 6 18 3 90\nO 2 2.6 9 119 7 -140\nO 3 2.4 1 40 6 -146\nO 6 1.9 3 46 1 55\nO 2 2.6 13 69 9 -78\nO 3 2.6 12 75 10 -59\nO 8 2.2 2 33 4 -57\nO 7 2.0 6 18 2 28\nO 5 2.0 3 50 10 -126\nO 3 2.3 9 68 14 -58\nO 2 2.4 11 68 14 73", + "mbid": "mb-log-kvrh-03057", + "atom_sequences": "Sm Sm Sm Sm Mn Mn Mn Mn O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sm Sm Sm Sm Mn Mn Mn Mn O O O O O O O O O O O O 5.42 5.93 7.59 90 90 90", + "crystal_text_llm": "5.4 5.9 7.6\n90 90 90\nSm\n0.02 0.92 0.75\nSm\n0.52 0.58 0.25\nSm\n0.48 0.42 0.75\nSm\n0.98 0.08 0.25\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.00\nO\n0.71 0.32 0.45\nO\n0.21 0.18 0.55\nO\n0.79 0.82 0.05\nO\n0.29 0.68 0.95\nO\n0.29 0.68 0.55\nO\n0.79 0.82 0.45\nO\n0.21 0.18 0.95\nO\n0.71 0.32 0.05\nO\n0.11 0.47 0.25\nO\n0.61 0.03 0.75\nO\n0.89 0.53 0.75\nO\n0.39 0.97 0.25", + "slices": "Sm Sm Sm Sm Mn Mn Mn Mn O O O O O O O O O O O O 0 13 - o o 0 10 - o + 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 11 o o - 1 19 o o o 1 12 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 8 o o o 2 15 o o + 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 14 + o - 3 16 + o o 3 9 + o o 4 19 o - o 4 12 o - o 4 9 o o o 4 13 o - o 4 8 o o o 4 17 o o o 5 8 - o o 5 13 - o o 5 18 - o o 5 16 o o o 5 9 o o o 5 12 o o o 6 15 - o o 6 18 - o - 6 10 - o o 6 14 o o - 6 16 o o o 6 11 o o - 7 11 o - - 7 19 o - o 7 14 o o - 7 10 o - o 7 17 o o - 7 15 o o o " + }, + { + "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Fe]O[Si]1[Fe][Fe]1\nFe (4c) [O][Fe]([O])([O])([O])([O])[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (4c) [Si]O[Fe].[Fe].[Fe]\nO (8d) [Fe][Si]O[Fe].[Fe]", + "composition": "Fe8O16Si4", + "cif_symmetrized": "data_Fe2SiO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 10.62\n_cell_length_b 6.17\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Fe2SiO4\n_chemical_formula_sum 'Fe8 Si4 O16'\n_cell_volume 320.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.22 0.25 0.51 1.0\n Si Si2 4 0.1 0.75 0.57 1.0\n O O3 8 0.17 0.54 0.71 1.0\n O O4 4 0.05 0.25 0.29 1.0\n O O5 4 0.09 0.75 0.24 1.0\n", + "cif_p1": "data_Fe2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 6.17\n_cell_length_c 10.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2SiO4\n_chemical_formula_sum 'Fe8 Si4 O16'\n_cell_volume 320.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe20 1 0.49 0.75 0.22 1.0\n Fe Fe21 1 0.99 0.25 0.28 1.0\n Fe Fe22 1 0.51 0.25 0.78 1.0\n Fe Fe23 1 0.01 0.75 0.72 1.0\n Fe Fe24 1 0.5 0.5 0.5 1.0\n Fe Fe25 1 0.0 0.5 0.0 1.0\n Fe Fe26 1 0.5 0.0 0.5 1.0\n Fe Fe27 1 0.0 0.0 0.0 1.0\n Si Si16 1 0.93 0.75 0.4 1.0\n Si Si17 1 0.43 0.25 0.1 1.0\n Si Si18 1 0.07 0.25 0.6 1.0\n Si Si19 1 0.57 0.75 0.9 1.0\n O O0 1 0.21 0.46 0.67 1.0\n O O1 1 0.71 0.54 0.83 1.0\n O O2 1 0.79 0.96 0.33 1.0\n O O3 1 0.29 0.04 0.17 1.0\n O O4 1 0.79 0.54 0.33 1.0\n O O5 1 0.29 0.46 0.17 1.0\n O O6 1 0.21 0.04 0.67 1.0\n O O7 1 0.71 0.96 0.83 1.0\n O O8 1 0.79 0.75 0.55 1.0\n O O9 1 0.29 0.25 0.95 1.0\n O O10 1 0.21 0.25 0.45 1.0\n O O11 1 0.71 0.75 0.05 1.0\n O O12 1 0.24 0.75 0.91 1.0\n O O13 1 0.74 0.25 0.59 1.0\n O O14 1 0.76 0.25 0.09 1.0\n O O15 1 0.26 0.75 0.41 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nFe 2 5.8 1 84\nFe 3 4.0 1 60 2 -180\nFe 1 3.3 3 0 2 20\nFe 1 3.7 5 113 2 88\nFe 5 3.1 3 63 2 45\nFe 6 3.1 1 115 7 -22\nSi 5 2.8 1 56 2 68\nSi 6 2.8 8 56 2 6\nSi 5 2.8 7 56 3 -65\nSi 4 3.3 3 54 5 -109\nO 11 1.7 4 30 5 46\nO 12 1.7 3 30 13 -122\nO 9 1.7 1 53 5 -129\nO 10 1.7 8 54 6 134\nO 9 1.7 2 30 5 -46\nO 10 1.7 1 30 6 -46\nO 11 1.7 7 54 3 -57\nO 12 1.7 14 105 4 -96\nO 9 1.7 5 50 15 94\nO 3 2.1 14 90 13 -97\nO 11 1.7 5 50 7 -57\nO 1 2.1 18 90 15 107\nO 12 1.6 4 37 20 127\nO 5 2.2 7 44 3 48\nO 10 1.6 2 37 16 -127\nO 5 2.2 1 42 21 92", + "mbid": "mb-log-kvrh-03065", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O 4.88 6.17 10.62 90 90 90", + "crystal_text_llm": "4.9 6.2 10.6\n90 90 90\nFe\n0.49 0.75 0.22\nFe\n0.99 0.25 0.28\nFe\n0.51 0.25 0.78\nFe\n0.01 0.75 0.72\nFe\n0.50 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.50\nFe\n0.00 0.00 0.00\nSi\n0.93 0.75 0.40\nSi\n0.43 0.25 0.10\nSi\n0.07 0.25 0.60\nSi\n0.57 0.75 0.90\nO\n0.21 0.46 0.67\nO\n0.71 0.54 0.83\nO\n0.79 0.96 0.33\nO\n0.29 0.04 0.17\nO\n0.79 0.54 0.33\nO\n0.29 0.46 0.17\nO\n0.21 0.04 0.67\nO\n0.71 0.96 0.83\nO\n0.79 0.75 0.55\nO\n0.29 0.25 0.95\nO\n0.21 0.25 0.45\nO\n0.71 0.75 0.05\nO\n0.24 0.75 0.91\nO\n0.74 0.25 0.59\nO\n0.76 0.25 0.09\nO\n0.26 0.75 0.41", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O 0 17 o o o 0 15 o + o 0 27 o o o 0 16 o o o 0 23 o o o 0 14 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 22 + o o 2 18 o o o 2 12 o o o 2 21 o o o 2 19 o - o 2 25 o o o 2 13 o o o 3 13 - o o 3 20 - o o 3 19 - o o 3 12 o o o 3 18 o + o 3 24 o o o 4 22 o o o 4 12 o o o 4 27 o o o 4 25 o o o 4 16 o o o 4 20 o o o 5 26 - o o 5 13 - o - 5 23 - o o 5 21 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 22 o o o 6 18 o o o 6 14 o - o 6 20 o - o 6 25 o o o 7 19 - - - 7 23 - - o 7 26 - o o 7 24 o - - 7 21 o o - 7 15 o o o 8 16 o o o 8 14 o o o 8 20 o o o 8 27 + o o 9 15 o o o 9 21 o o - 9 17 o o o 9 26 o o o 10 25 - o o 10 18 o o o 10 22 o o o 10 12 o o o 11 24 o o o 11 13 o o o 11 19 o o o 11 23 o o + " + }, + { + "local_env": "P4_2/mbc\nFe (4d) [O][Fe]([O])([O])([O])([O])[O]\nO (8g) [Sb]O[Sb].[Fe]\nO (8h) [Fe]O[Sb].[Fe]\nSb (8h) [O][Sb]([O])[O]", + "composition": "Fe4O16Sb8", + "cif_symmetrized": "data_Fe(SbO2)2\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Fe(SbO2)2\n_chemical_formula_sum 'Fe4 Sb8 O16'\n_cell_volume 464.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.5 0.25 1.0\n Sb Sb1 8 0.17 0.82 0.5 1.0\n O O2 8 0.1 0.64 0.0 1.0\n O O3 8 0.18 0.32 0.25 1.0\n", + "cif_p1": "data_Fe(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 8.77\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SbO2)2\n_chemical_formula_sum 'Fe4 Sb8 O16'\n_cell_volume 464.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.0 0.5 1.0\n Fe Fe1 1 0.25 0.5 0.0 1.0\n Fe Fe2 1 0.75 0.5 0.0 1.0\n Fe Fe3 1 0.25 0.0 0.5 1.0\n Sb Sb4 1 0.5 0.33 0.32 1.0\n Sb Sb5 1 0.0 0.32 0.67 1.0\n Sb Sb6 1 0.5 0.17 0.82 1.0\n Sb Sb7 1 0.0 0.82 0.83 1.0\n Sb Sb8 1 0.5 0.67 0.68 1.0\n Sb Sb9 1 0.0 0.68 0.33 1.0\n Sb Sb10 1 0.5 0.83 0.18 1.0\n Sb Sb11 1 0.0 0.18 0.17 1.0\n O O12 1 0.75 0.32 0.82 1.0\n O O13 1 0.25 0.82 0.68 1.0\n O O14 1 0.75 0.18 0.32 1.0\n O O15 1 0.25 0.32 0.82 1.0\n O O16 1 0.75 0.82 0.68 1.0\n O O17 1 0.25 0.18 0.32 1.0\n O O18 1 0.25 0.68 0.18 1.0\n O O19 1 0.75 0.68 0.18 1.0\n O O20 1 0.5 0.86 0.4 1.0\n O O21 1 0.0 0.4 0.14 1.0\n O O22 1 0.5 0.64 0.9 1.0\n O O23 1 0.0 0.9 0.36 1.0\n O O24 1 0.5 0.14 0.6 1.0\n O O25 1 0.0 0.6 0.86 1.0\n O O26 1 0.5 0.36 0.1 1.0\n O O27 1 0.0 0.1 0.64 1.0\n", + "zmatrix": "Fe\nFe 1 6.9\nFe 2 3.0 1 64\nFe 1 3.0 2 64 3 180\nSb 2 3.5 3 65 1 18\nSb 4 3.5 5 73 1 129\nSb 1 3.5 4 65 6 35\nSb 6 4.6 7 104 5 -98\nSb 8 3.6 5 31 6 128\nSb 2 3.6 6 42 5 -128\nSb 10 3.6 2 60 3 36\nSb 2 3.5 5 61 4 0\nO 7 2.0 9 50 1 78\nO 8 2.0 9 28 10 -57\nO 5 2.0 1 33 4 -144\nO 7 2.0 6 28 13 60\nO 9 2.0 14 96 13 -134\nO 5 2.0 12 28 4 0\nO 10 2.0 11 28 2 0\nO 11 2.0 3 33 19 125\nO 11 2.0 14 21 17 -24\nO 12 2.0 2 32 19 41\nO 9 2.0 14 94 17 95\nO 10 2.0 19 94 21 52\nO 7 2.0 1 32 4 -41\nO 8 2.0 16 21 14 160\nO 5 2.0 2 32 3 -41\nO 6 2.0 4 32 16 -102", + "mbid": "mb-log-kvrh-03067", + "atom_sequences": "Fe Fe Fe Fe Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe Fe Fe Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 6.05 8.77 8.77 90 90 90", + "crystal_text_llm": "6.0 8.8 8.8\n90 90 90\nFe\n0.75 0.00 0.50\nFe\n0.25 0.50 0.00\nFe\n0.75 0.50 0.00\nFe\n0.25 0.00 0.50\nSb\n0.50 0.33 0.32\nSb\n0.00 0.32 0.67\nSb\n0.50 0.17 0.82\nSb\n0.00 0.82 0.83\nSb\n0.50 0.67 0.68\nSb\n0.00 0.68 0.33\nSb\n0.50 0.83 0.18\nSb\n0.00 0.18 0.17\nO\n0.75 0.32 0.82\nO\n0.25 0.82 0.68\nO\n0.75 0.18 0.32\nO\n0.25 0.32 0.82\nO\n0.75 0.82 0.68\nO\n0.25 0.18 0.32\nO\n0.25 0.68 0.18\nO\n0.75 0.68 0.18\nO\n0.50 0.86 0.40\nO\n0.00 0.40 0.14\nO\n0.50 0.64 0.90\nO\n0.00 0.90 0.36\nO\n0.50 0.14 0.60\nO\n0.00 0.60 0.86\nO\n0.50 0.36 0.10\nO\n0.00 0.10 0.64", + "slices": "Fe Fe Fe Fe Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 20 o - o 0 24 o o o 0 23 + - o 0 16 o - o 0 14 o o o 0 27 + o o 1 21 o o o 1 25 o o - 1 15 o o - 1 26 o o o 1 22 o o - 1 18 o o o 2 26 o o o 2 22 o o - 2 12 o o - 2 21 + o o 2 25 + o - 2 19 o o o 3 23 o - o 3 27 o o o 3 20 o - o 3 13 o - o 3 17 o o o 3 24 o o o 4 17 o o o 4 14 o o o 4 26 o o o 5 12 - o o 5 27 o o o 5 15 o o o 6 15 o o o 6 24 o o o 6 12 o o o 7 16 - o o 7 13 o o o 7 25 o o o 8 13 o o o 8 22 o o o 8 16 o o o 9 19 - o o 9 18 o o o 9 23 o o o 10 18 o o o 10 19 o o o 10 20 o o o 11 14 - o o 11 21 o o o 11 17 o o o " + }, + { + "local_env": "P2/c\nNi (2e) [O][Ni]([O])([O])([O])([O])[O]\nW (2f) [O][W]([O])([O])([O])([O])[O]\nO (4g) [Ni]O[W].O=[W]\nO (4g) [Ni]O[W].[Ni]", + "composition": "Ni2O8W2", + "cif_symmetrized": "data_NiWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.67\n_cell_length_b 5.73\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural NiWO4\n_chemical_formula_sum 'Ni2 W2 O8'\n_cell_volume 134.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.34 0.75 1.0\n W W1 2 0.5 0.17 0.25 1.0\n O O2 4 0.24 0.38 0.1 1.0\n O O3 4 0.28 0.11 0.57 1.0\n", + "cif_p1": "data_NiWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 5.02\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiWO4\n_chemical_formula_sum 'Ni2 W2 O8'\n_cell_volume 134.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni8 1 0.5 0.25 0.66 1.0\n Ni Ni9 1 0.5 0.75 0.34 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 1.0 0.75 0.83 1.0\n O O0 1 0.74 0.1 0.38 1.0\n O O1 1 0.26 0.4 0.38 1.0\n O O2 1 0.26 0.9 0.62 1.0\n O O3 1 0.74 0.6 0.62 1.0\n O O4 1 0.78 0.07 0.89 1.0\n O O5 1 0.22 0.43 0.89 1.0\n O O6 1 0.78 0.57 0.11 1.0\n O O7 1 0.22 0.93 0.11 1.0\n", + "zmatrix": "Ni\nNi 1 3.1\nW 2 3.5 1 66\nW 1 3.5 2 66 3 -180\nO 1 2.1 2 82 3 79\nO 3 1.8 2 27 1 11\nO 2 2.1 6 87 1 -81\nO 4 1.8 1 27 2 -11\nO 1 2.1 5 90 8 -95\nO 1 2.1 7 54 6 -118\nO 2 2.1 5 54 8 118\nO 2 2.1 7 90 6 95", + "mbid": "mb-log-kvrh-03077", + "atom_sequences": "Ni Ni W W O O O O O O O O", + "atom_sequences_plusplus": "Ni Ni W W O O O O O O O O 4.67 5.02 5.73 90 90 90", + "crystal_text_llm": "4.7 5.0 5.7\n89 89 90\nNi\n0.50 0.25 0.66\nNi\n0.50 0.75 0.34\nW\n0.00 0.25 0.17\nW\n1.00 0.75 0.83\nO\n0.74 0.10 0.38\nO\n0.26 0.40 0.38\nO\n0.26 0.90 0.62\nO\n0.74 0.60 0.62\nO\n0.78 0.07 0.89\nO\n0.22 0.43 0.89\nO\n0.78 0.57 0.11\nO\n0.22 0.93 0.11", + "slices": "Ni Ni W W O O O O O O O O 0 6 o - o 0 5 o o o 0 9 o o o 0 4 o o o 0 8 o o o 0 7 o o o 1 5 o o o 1 11 o o o 1 6 o o o 1 10 o o o 1 7 o o o 1 4 o + o 2 8 - o - 2 4 - o o 2 10 - o o 2 11 o - o 2 9 o o - 2 5 o o o 3 7 o o o 3 10 o o + 3 8 o + o 3 9 + o o 3 6 + o o 3 11 + o + " + }, + { + "local_env": "P-62m\nSi (1b) [Cu]1234[Cu]567[Cu]891[Sc]12[Cu]2%10%11[Si]%12468[Cu]41%10[Sc]35[Cu]%11%124[Sc]792\nSi (2c) [Sc@]123[Sc@@]45[Cu]671[Sc@@]18[Cu]9%103[Sc]324[Cu]245[Si]5693[Sc]712[Sc]8%1045\nCu (3f) [Si]1234[Sc@]56[Sc@@]73[Cu]389%10[Sc@@]%112[Sc@]21[Si]1%125[Cu]5%1343[Si]38%11[Sc@]2%12[Cu]2%10%133[Sc@]61[Si]7952\nSc (3g) [Cu@@]123[Cu@@]45[Si]673[Cu@]38[Sc]9%101[Si]1%112[Sc]2%129[Si]93%10[Sc]3%106%11[Si]6%115[Sc]5%134[Cu@@]78[Si]43%13[Sc]%115([Cu@]126)[Cu]%129%104", + "composition": "Cu3Sc3Si3", + "cif_symmetrized": "data_ScCuSi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ScCuSi\n_chemical_formula_sum 'Sc3 Cu3 Si3'\n_cell_volume 140.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.57 0.5 1.0\n Cu Cu1 3 0.0 0.24 0.0 1.0\n Si Si2 2 0.33 0.67 0.0 1.0\n Si Si3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ScCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuSi\n_chemical_formula_sum 'Sc3 Cu3 Si3'\n_cell_volume 140.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc3 1 0.43 0.43 0.5 1.0\n Sc Sc4 1 0.57 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.57 0.5 1.0\n Cu Cu6 1 0.0 0.24 0.0 1.0\n Cu Cu7 1 0.24 0.0 0.0 1.0\n Cu Cu8 1 0.76 0.76 0.0 1.0\n Si Si0 1 0.67 0.33 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Si Si2 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nSc 1 3.3 2 147\nCu 3 2.9 1 60 2 -52\nCu 4 2.7 2 26 1 155\nCu 1 2.9 4 92 5 91\nSi 6 2.5 5 30 1 108\nSi 6 2.5 4 30 1 -108\nSi 4 2.5 5 58 1 -67", + "mbid": "mb-log-kvrh-03089", + "atom_sequences": "Sc Sc Sc Cu Cu Cu Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Cu Cu Cu Si Si Si 6.41 6.41 3.95 90 90 120", + "crystal_text_llm": "6.4 6.4 3.9\n90 90 119\nSc\n0.43 0.43 0.50\nSc\n0.57 0.00 0.50\nSc\n0.00 0.57 0.50\nCu\n0.00 0.24 0.00\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nSi\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Cu Cu Cu Si Si Si 0 3 o o o 0 3 o o + 0 8 o o o 0 7 o o o 0 7 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 6 o o o 0 6 o o + 0 4 o o o 0 4 o o + 0 5 o o o 0 5 o o + 1 7 o - o 1 7 o - + 1 2 o - o 1 2 + o o 1 6 o o o 1 6 o o + 1 4 o o o 1 4 o o + 1 5 o - o 1 5 o - + 1 3 + o o 1 3 + o + 1 8 + o o 2 6 - o o 2 6 - o + 2 5 - o o 2 5 - o + 2 8 o + o 2 3 o o o 2 3 o o + 2 4 o + o 2 4 o + + 2 7 o o o 2 7 o o + 3 6 - o o 3 8 o o - 3 8 o o o 3 4 o o o 3 5 - - o 3 7 o o o 4 5 - - o 4 8 o o - 4 8 o o o 4 7 o - o 4 6 o o o 5 7 o o o 5 6 o o o 5 8 + + - 5 8 + + o " + }, + { + "local_env": "P6_3/mcm\nSn (2b) [Hf]12[Sn]3[Hf@]45[Hf@@]62[Sn]2[Hf@@]71[Hf@]3([Sn@]467)[Hf]52\nHf (4d) [Hf]12345[Sn@]67[Hf]89%10[Sn@]%111[Hf]16%10[Sn@@]62[Hf]2%10%11[Hf]%1159[Hf]59%12[Sn@@]38[Hf]375[Hf]541[Hf]62([Sn@@]935)[Sn@]%10%11%12\nSn (6g) [Hf]1234[Hf@@]56[Hf@@]71[Hf@@]12[Hf]284[Sn@@]43[Hf]352[Hf@]26[Hf]714[Hf@]832\nHf (6g) [Sn]1[Sn][Hf]2341[Sn]1[Hf]5[Hf@@]61[Sn]2[Hf@]12[Sn]3[Hf@@]2([Sn@@]461)[Sn]5", + "composition": "Hf10Sn8", + "cif_symmetrized": "data_Hf5Sn4\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Hf5Sn4\n_chemical_formula_sum 'Hf10 Sn8'\n_cell_volume 394.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 6 0.0 0.28 0.25 1.0\n Hf Hf1 4 0.33 0.67 0.0 1.0\n Sn Sn2 6 0.0 0.39 0.75 1.0\n Sn Sn3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf5Sn4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5Sn4\n_chemical_formula_sum 'Hf10 Sn8'\n_cell_volume 394.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.0 1.0\n Hf Hf9 1 0.67 0.33 0.5 1.0\n Hf Hf10 1 0.67 0.33 0.0 1.0\n Hf Hf11 1 0.33 0.67 0.5 1.0\n Hf Hf12 1 0.28 0.0 0.25 1.0\n Hf Hf13 1 0.28 0.28 0.75 1.0\n Hf Hf14 1 0.0 0.72 0.75 1.0\n Hf Hf15 1 0.0 0.28 0.25 1.0\n Hf Hf16 1 0.72 0.72 0.25 1.0\n Hf Hf17 1 0.72 0.0 0.75 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.0 0.0 0.5 1.0\n Sn Sn2 1 0.61 0.0 0.25 1.0\n Sn Sn3 1 0.61 0.61 0.75 1.0\n Sn Sn4 1 0.0 0.39 0.75 1.0\n Sn Sn5 1 0.0 0.61 0.25 1.0\n Sn Sn6 1 0.39 0.39 0.25 1.0\n Sn Sn7 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.9\nHf 2 3.0 1 60\nHf 1 3.0 2 60 3 180\nHf 3 3.5 2 65 1 -83\nHf 2 3.5 4 44 5 -63\nHf 4 3.5 1 115 6 -120\nHf 1 3.5 4 65 6 46\nHf 1 3.5 4 65 2 -37\nHf 2 3.5 5 87 3 -119\nSn 5 2.9 8 42 3 -105\nSn 5 2.9 8 42 6 63\nSn 5 2.9 10 38 2 90\nSn 6 2.9 9 38 4 -90\nSn 7 2.9 6 23 8 63\nSn 8 2.9 7 38 1 -47\nSn 9 2.9 8 23 5 0\nSn 10 2.9 6 23 5 -63", + "mbid": "mb-log-kvrh-03092", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn 8.77 8.77 5.91 90 90 120", + "crystal_text_llm": "8.8 8.8 5.9\n90 90 119\nHf\n0.33 0.67 0.00\nHf\n0.67 0.33 0.50\nHf\n0.67 0.33 0.00\nHf\n0.33 0.67 0.50\nHf\n0.28 0.00 0.25\nHf\n0.28 0.28 0.75\nHf\n0.00 0.72 0.75\nHf\n0.00 0.28 0.25\nHf\n0.72 0.72 0.25\nHf\n0.72 0.00 0.75\nSn\n0.00 0.00 0.00\nSn\n0.00 0.00 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn 0 14 o o - 0 15 o o o 0 7 o o o 0 17 o + - 0 6 o o - 0 4 o + o 0 13 o o - 0 5 o o - 0 16 o o o 0 9 o + - 0 3 o o - 0 3 o o o 0 12 o + o 0 8 o o o 1 4 o o o 1 17 o o o 1 5 o o o 1 16 o o o 1 8 o o o 1 13 o o o 1 12 o o o 1 7 + o o 1 9 o o o 1 15 + o o 1 2 o o o 1 2 o o + 1 14 + o o 1 6 + o o 2 17 o o - 2 5 o o - 2 4 o o o 2 13 o o - 2 16 o o o 2 8 o o o 2 9 o o - 2 12 o o o 2 7 + o o 2 14 + o - 2 6 + o - 2 15 + o o 3 15 o o o 3 7 o o o 3 14 o o o 3 4 o + o 3 17 o + o 3 6 o o o 3 16 o o o 3 13 o o o 3 5 o o o 3 12 o + o 3 8 o o o 3 9 o + o 4 15 o - o 4 10 o o o 4 16 o o o 4 11 o o o 4 17 o o - 4 17 o o o 4 12 o o o 5 11 o o o 5 10 o o + 5 14 o o o 5 17 o o o 5 16 o o o 5 16 o o + 5 13 o o o 6 13 - o o 6 11 o + o 6 10 o + + 6 15 o o o 6 15 o o + 6 14 o o o 6 17 o + o 7 12 - o o 7 14 o o - 7 14 o o o 7 15 o o o 7 10 o o o 7 11 o o o 7 16 o o o 8 13 o o - 8 13 o o o 8 16 o o o 8 12 o + o 8 15 + o o 8 10 + + o 8 11 + + o 9 12 o o o 9 12 o o + 9 17 o o o 9 13 o - o 9 11 + o o 9 10 + o + 9 14 + o o 10 11 o o - 10 11 o o o 12 17 o o - 12 17 o o o 13 16 o o o 13 16 o o + 14 15 o o o 14 15 o o + " + }, + { + "local_env": "P6_3/mmc\nV (2d) [Rh]1234[Rh]567[Rh]891[V]1%1045[Rh]45%11[Rh@@]%122[Rh@@]34[Rh@]27[Rh@]36[Rh@]48[Rh@]9%12[Rh]154[Rh]%10%1123\nRh (6h) [Rh]12345[Rh]678[Rh]9%103[V]356[Rh@]56[V]%11%124[Rh]4%131[Rh]12%11[V@@]95[Rh@]%101[Rh@]8%13[V@]74[Rh@]36%12", + "composition": "Rh6V2", + "cif_symmetrized": "data_VRh3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V2 Rh6'\n_cell_volume 110.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.33 0.67 0.75 1.0\n Rh Rh1 6 0.17 0.34 0.25 1.0\n", + "cif_p1": "data_VRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V2 Rh6'\n_cell_volume 110.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.33 0.67 0.75 1.0\n V V1 1 0.67 0.33 0.25 1.0\n Rh Rh2 1 0.17 0.34 0.25 1.0\n Rh Rh3 1 0.66 0.83 0.25 1.0\n Rh Rh4 1 0.17 0.83 0.25 1.0\n Rh Rh5 1 0.83 0.66 0.75 1.0\n Rh Rh6 1 0.34 0.17 0.75 1.0\n Rh Rh7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "V\nV 1 3.8\nRh 1 2.7 2 45\nRh 1 2.7 3 61 2 55\nRh 1 2.7 4 61 3 -71\nRh 2 2.7 4 60 1 -56\nRh 2 2.7 3 60 6 56\nRh 2 2.7 7 61 6 71", + "mbid": "mb-log-kvrh-03094", + "atom_sequences": "V V Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "V V Rh Rh Rh Rh Rh Rh 5.43 5.43 4.33 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 119\nV\n0.33 0.67 0.75\nV\n0.67 0.33 0.25\nRh\n0.17 0.34 0.25\nRh\n0.66 0.83 0.25\nRh\n0.17 0.83 0.25\nRh\n0.83 0.66 0.75\nRh\n0.34 0.17 0.75\nRh\n0.83 0.17 0.75", + "slices": "V V Rh Rh Rh Rh Rh Rh 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P-62m\nPb (1b) [Ag@@]123[Er@]45[Ag]673[Ag]382[Er@]21[Ag@@]14[Ag]495[Ag]21([Er]634)[Pb]789\nPb (2c) [Er@@]123[Er@@]45[Er@]61[Ag]172[Er@]28[Ag]956[Pb@]51[Ag]134[Er]725[Er@@]891\nAg (3f) [Er]1[Er@@]23[Er]4[Pb@]56[Ag]7891[Er]1[Pb@]%102[Ag]2%1158[Pb@@]53[Er@@]1%10[Er@@]15[Pb@@]72[Ag]469%111\nEr (3g) [Er]12[Pb@@]34[Ag@@]56[Er]7[Er]894[Pb@]41[Ag]128[Pb@]28[Er]%10%111[Ag@]39[Pb@@]1%10[Ag@@]36[Pb@]65[Ag@@]74[Ag@@]26[Er]8%1113", + "composition": "Ag3Er3Pb3", + "cif_symmetrized": "data_ErAgPb\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ErAgPb\n_chemical_formula_sum 'Er3 Ag3 Pb3'\n_cell_volume 222.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.57 0.5 1.0\n Ag Ag1 3 0.0 0.25 0.0 1.0\n Pb Pb2 2 0.33 0.67 0.0 1.0\n Pb Pb3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ErAgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgPb\n_chemical_formula_sum 'Er3 Ag3 Pb3'\n_cell_volume 222.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er3 1 0.57 0.0 0.5 1.0\n Er Er4 1 0.43 0.43 0.5 1.0\n Er Er5 1 0.0 0.57 0.5 1.0\n Ag Ag0 1 0.75 0.75 0.0 1.0\n Ag Ag1 1 0.0 0.25 0.0 1.0\n Ag Ag2 1 0.25 0.0 0.0 1.0\n Pb Pb6 1 0.0 0.0 0.5 1.0\n Pb Pb7 1 0.33 0.67 0.0 1.0\n Pb Pb8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Er\nEr 1 3.9\nEr 2 3.9 1 147\nAg 2 3.3 1 102 3 -136\nAg 3 3.3 2 60 4 83\nAg 5 3.2 1 26 2 155\nPb 5 2.9 6 57 2 -68\nPb 4 2.9 5 30 2 -109\nPb 4 2.9 6 30 2 109", + "mbid": "mb-log-kvrh-03102", + "atom_sequences": "Er Er Er Ag Ag Ag Pb Pb Pb", + "atom_sequences_plusplus": "Er Er Er Ag Ag Ag Pb Pb Pb 7.51 7.51 4.56 90 90 120", + "crystal_text_llm": "7.5 7.5 4.6\n90 90 119\nEr\n0.57 0.00 0.50\nEr\n0.43 0.43 0.50\nEr\n0.00 0.57 0.50\nAg\n0.75 0.75 0.00\nAg\n0.00 0.25 0.00\nAg\n0.25 0.00 0.00\nPb\n0.00 0.00 0.50\nPb\n0.33 0.67 0.00\nPb\n0.67 0.33 0.00", + "slices": "Er Er Er Ag Ag Ag Pb Pb Pb 0 7 o - o 0 7 o - + 0 2 o - o 0 2 + o o 0 5 o o o 0 5 o o + 0 8 o o o 0 8 o o + 0 1 o o o 0 1 o - o 0 3 o - o 0 3 o - + 0 4 + o o 0 4 + o + 0 6 + o o 1 4 o o o 1 4 o o + 1 6 o o o 1 7 o o o 1 7 o o + 1 2 o o o 1 2 + o o 1 5 o o o 1 5 o o + 1 8 o o o 1 8 o o + 1 3 o o o 1 3 o o + 2 8 - o o 2 8 - o + 2 3 - o o 2 3 - o + 2 6 o + o 2 4 o o o 2 4 o o + 2 5 o + o 2 5 o + + 2 7 o o o 2 7 o o + 3 7 o o o 3 8 o o o 3 6 + + - 3 6 + + o 3 5 + + o 3 4 + + o 4 8 - o o 4 6 o o - 4 6 o o o 4 5 o o o 4 7 o o o 5 6 o o - 5 6 o o o 5 7 o - o 5 8 o o o " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMn (2f) [O][Mn]([O])([O])([O])([O])[O]\nO (4g) [Mn]O[W].[Mn]\nO (4g) [W]1O[W]O1.[Mn]", + "composition": "Mn2O8W2", + "cif_symmetrized": "data_MnWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.88\n_cell_length_b 5.85\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural MnWO4\n_chemical_formula_sum 'Mn2 W2 O8'\n_cell_volume 146.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.5 0.33 0.25 1.0\n W W1 2 0.0 0.17 0.75 1.0\n O O2 4 0.21 0.1 0.44 1.0\n O O3 4 0.25 0.37 0.89 1.0\n", + "cif_p1": "data_MnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 5.12\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnWO4\n_chemical_formula_sum 'Mn2 W2 O8'\n_cell_volume 146.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.5 0.75 0.33 1.0\n Mn Mn9 1 0.5 0.25 0.67 1.0\n W W10 1 0.0 0.75 0.83 1.0\n W W11 1 0.0 0.25 0.17 1.0\n O O0 1 0.75 0.11 0.37 1.0\n O O1 1 0.25 0.39 0.37 1.0\n O O2 1 0.25 0.89 0.63 1.0\n O O3 1 0.75 0.61 0.63 1.0\n O O4 1 0.79 0.06 0.9 1.0\n O O5 1 0.21 0.44 0.9 1.0\n O O6 1 0.21 0.94 0.1 1.0\n O O7 1 0.79 0.56 0.1 1.0\n", + "zmatrix": "Mn\nMn 1 3.3\nW 2 3.7 1 66\nW 1 3.6 2 67 3 -87\nO 2 2.3 1 77 4 80\nO 4 1.8 1 29 2 10\nO 3 1.8 1 24 6 -173\nO 2 2.2 1 44 7 -86\nO 2 2.2 5 88 8 -96\nO 3 2.0 2 28 7 -150\nO 1 2.2 7 88 6 96\nO 1 2.2 5 52 8 117", + "mbid": "mb-log-kvrh-03103", + "atom_sequences": "Mn Mn W W O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn W W O O O O O O O O 4.88 5.12 5.85 90 90 91", + "crystal_text_llm": "4.9 5.1 5.9\n90 90 91\nMn\n0.50 0.75 0.33\nMn\n0.50 0.25 0.67\nW\n0.00 0.75 0.83\nW\n0.00 0.25 0.17\nO\n0.75 0.11 0.37\nO\n0.25 0.39 0.37\nO\n0.25 0.89 0.63\nO\n0.75 0.61 0.63\nO\n0.79 0.06 0.90\nO\n0.21 0.44 0.90\nO\n0.21 0.94 0.10\nO\n0.79 0.56 0.10", + "slices": "Mn Mn W W O O O O O O O O 0 5 o o o 0 10 o o o 0 6 o o o 0 11 o o o 0 7 o o o 0 4 o + o 1 6 o - o 1 5 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 7 o o o 2 7 - o o 2 11 - o + 2 8 - + o 2 9 o o o 2 6 o o o 2 10 o o + 3 8 - o - 3 4 - o o 3 11 - o o 3 10 o - o 3 9 o o - 3 5 o o o " + }, + { + "local_env": "I4/m\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Mg]O[W]\nO (4h) [Sr][W]1O[Mg][Sr]1", + "composition": "MgO6Sr2W", + "cif_symmetrized": "data_Sr2MgWO6\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 8.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr4 Mg2 W2 O12'\n_cell_volume 258.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n W W2 2 0.0 0.0 0.5 1.0\n O O3 8 0.2 0.72 0.5 1.0\n O O4 4 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_Sr2MgWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 5.68\n_cell_angle_alpha 119.79\n_cell_angle_beta 119.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr2 Mg1 W1 O6'\n_cell_volume 129.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Mg Mg6 1 0.0 0.0 0.0 1.0\n W W9 1 0.5 0.5 0.0 1.0\n O O0 1 0.74 0.74 0.48 1.0\n O O1 1 0.26 0.26 0.52 1.0\n O O2 1 0.78 0.7 0.0 1.0\n O O3 1 0.3 0.78 0.0 1.0\n O O4 1 0.22 0.3 0.0 1.0\n O O5 1 0.7 0.22 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nMg 2 3.5 1 55\nW 2 3.5 1 55 3 89\nO 4 2.0 2 54 1 60\nO 3 2.1 1 54 2 60\nO 4 2.0 5 90 2 -126\nO 4 2.0 7 90 5 90\nO 4 2.0 3 9 1 -45\nO 4 2.0 2 49 7 62", + "mbid": "mb-log-kvrh-03106", + "atom_sequences": "Sr Sr Mg W O O O O O O", + "atom_sequences_plusplus": "Sr Sr Mg W O O O O O O 5.65 5.65 5.68 119 119 90", + "crystal_text_llm": "5.6 5.6 5.7\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nMg\n0.00 0.00 0.00\nW\n0.50 0.50 0.00\nO\n0.74 0.74 0.48\nO\n0.26 0.26 0.52\nO\n0.78 0.70 0.00\nO\n0.30 0.78 0.00\nO\n0.22 0.30 0.00\nO\n0.70 0.22 0.00", + "slices": "Sr Sr Mg W O O O O O O 0 6 - o o 0 6 o o + 0 9 - o o 0 9 o + + 0 4 - o o 0 4 o o o 0 5 o + o 0 5 o o o 0 8 o + + 0 8 o o o 0 7 o o o 0 7 o o + 1 9 o o o 1 9 o o + 1 7 o - o 1 7 + o + 1 8 o o o 1 8 + o + 1 4 o o o 1 4 o - o 1 6 o o + 1 6 o - o 1 5 o o o 1 5 + o o 2 4 - - - 2 6 - - o 2 9 - o o 2 7 o - o 2 8 o o o 2 5 o o o 3 5 o o - 3 8 o o o 3 7 o o o 3 9 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca]1[Zn]234[Zn@]56[Zn@@]74[Zn@@]48[Zn@@]93[Zn@@]32[Zn@@]26[Zn@@]65[Zn@@]5%10[Zn]%11%121[Zn@@]15[Zn@]78[Zn@]51[Zn@@]%11([Zn@]1%12[Zn@]32[Zn@@]6%101)[Zn@@]495\nZn (2c) [Ca]1[Zn@]23[Ca][Zn@@]45[Ca][Zn@@]61[Zn@]17[Zn@]83[Zn]391([Zn@]12[Zn@]63[Zn@]491)[Zn@]578\nZn (3g) [Ca]1[Zn]234[Ca][Zn]561[Zn]1784[Zn]43[Zn]2[Zn]274[Ca][Zn]38([Zn]5[Zn]613)[Ca]2", + "composition": "CaZn5", + "cif_symmetrized": "data_CaZn5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaZn5\n_chemical_formula_sum 'Ca1 Zn5'\n_cell_volume 107.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.5 0.5 1.0\n Zn Zn2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn5\n_chemical_formula_sum 'Ca1 Zn5'\n_cell_volume 107.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.5 1.0\n Zn Zn3 1 0.0 0.5 0.5 1.0\n Zn Zn4 1 0.33 0.67 0.0 1.0\n Zn Zn5 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ca\nZn 1 3.4\nZn 2 2.7 1 67\nZn 3 2.7 1 67 2 -141\nZn 4 2.6 3 59 1 -68\nZn 3 2.6 2 59 1 -68", + "mbid": "mb-log-kvrh-03108", + "atom_sequences": "Ca Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ca Zn Zn Zn Zn Zn 5.4 5.4 4.25 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 120\nCa\n0.00 0.00 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00", + "slices": "Ca Zn Zn Zn Zn Zn 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 4 o - o 1 4 o - + 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o o + 2 3 o o o 2 3 + o o 2 5 o o o 2 5 o o + 3 5 - o o 3 5 - o + 3 4 o o o 3 4 o o + 4 5 - o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Ru]456[Ru]783[Th]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Th][Ru]123([Th])[Si][Th]4[Si]2[Th]([Si]1)[Si]34\nSi (2e) [Th]1[Ru]234[Ru]561[Si]172[Ru]284[Th@@]43[Si@@]37[Th@@]75[Ru]612[Th]8437", + "composition": "Ru2Si2Th", + "cif_symmetrized": "data_Th(SiRu)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Th(SiRu)2\n_chemical_formula_sum 'Th2 Si4 Ru4'\n_cell_volume 174.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ru Ru2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Th(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 5.73\n_cell_angle_alpha 111.66\n_cell_angle_beta 111.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiRu)2\n_chemical_formula_sum 'Th1 Si2 Ru2'\n_cell_volume 87.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Si Si2 1 0.63 0.63 0.26 1.0\n Ru Ru3 1 0.75 0.25 0.5 1.0\n Ru Ru4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nSi 1 3.6\nSi 1 3.3 2 67\nRu 2 2.4 3 38 1 90\nRu 3 2.4 2 38 4 180", + "mbid": "mb-log-kvrh-03112", + "atom_sequences": "Th Si Si Ru Ru", + "atom_sequences_plusplus": "Th Si Si Ru Ru 4.23 4.23 5.73 111 111 90", + "crystal_text_llm": "4.2 4.2 5.7\n111 111 89\nTh\n0.00 0.00 0.00\nSi\n0.37 0.37 0.74\nSi\n0.63 0.63 0.26\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", + "slices": "Th Si Si Ru Ru 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o o + 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "C2/m\nO (1a) [P]O[P]\nMn (2h) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) O=[P]\nP (2i) [O]P(=O)([O])[O]\nO (4j) O=[P]", + "composition": "Mn2O7P2", + "cif_symmetrized": "data_Mn2P2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.72\n_cell_length_b 8.71\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.72\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Mn2P2O7\n_chemical_formula_sum 'Mn4 P4 O14'\n_cell_volume 262.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.31 0.5 1.0\n P P1 4 0.22 0.0 0.91 1.0\n O O2 8 0.22 0.15 0.73 1.0\n O O3 4 0.13 0.5 0.79 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mn2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 104.71\n_cell_angle_beta 97.73\n_cell_angle_gamma 97.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2P2O7\n_chemical_formula_sum 'Mn2 P2 O7'\n_cell_volume 131.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn9 1 0.5 0.31 0.69 1.0\n Mn Mn10 1 0.5 0.69 0.31 1.0\n P P7 1 0.91 0.22 0.22 1.0\n P P8 1 0.09 0.78 0.78 1.0\n O O0 1 0.27 0.92 0.63 1.0\n O O1 1 0.73 0.37 0.08 1.0\n O O2 1 0.73 0.08 0.37 1.0\n O O3 1 0.27 0.63 0.92 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.79 0.63 0.63 1.0\n O O6 1 0.21 0.37 0.37 1.0\n", + "zmatrix": "Mn\nMn 1 3.3\nP 2 3.4 1 61\nP 1 3.4 2 61 3 -180\nO 4 1.5 2 37 1 148\nO 3 1.5 2 37 1 148\nO 3 1.5 1 37 6 -129\nO 4 1.5 1 37 5 -129\nO 7 3.6 6 69 1 77\nO 2 2.2 1 41 3 -75\nO 1 2.2 2 41 9 -29", + "mbid": "mb-log-kvrh-03118", + "atom_sequences": "Mn Mn P P O O O O O O O", + "atom_sequences_plusplus": "Mn Mn P P O O O O O O O 4.6 5.5 5.5 104 97 97", + "crystal_text_llm": "4.6 5.5 5.5\n104 97 97\nMn\n0.50 0.31 0.69\nMn\n0.50 0.69 0.31\nP\n0.91 0.22 0.22\nP\n0.09 0.78 0.78\nO\n0.27 0.92 0.63\nO\n0.73 0.37 0.08\nO\n0.73 0.08 0.37\nO\n0.27 0.63 0.92\nO\n0.00 0.00 0.00\nO\n0.79 0.63 0.63\nO\n0.21 0.37 0.37", + "slices": "Mn Mn P P O O O O O O O 0 4 o - o 0 10 o o o 0 7 o o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 o o - 1 10 o o o 1 4 o o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 + o o 2 10 + o o 3 9 - o o 3 8 o + + 3 7 o o o 3 4 o o o " + }, + { + "local_env": "P4_2/mnm\nMo (4b) [O][Mo]([O])([O])([O])([O])[O]\nO (8g) [Mo]O[Mo].[Mo]", + "composition": "Mo4O8", + "cif_symmetrized": "data_MoO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo2 O4'\n_cell_volume 73.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.0 0.0 0.5 1.0\n O O1 4 0.2 0.8 0.0 1.0\n", + "cif_p1": "data_MoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.75\n_cell_length_c 6.48\n_cell_angle_alpha 124.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo4 O8'\n_cell_volume 146.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo8 1 0.5 0.5 0.25 1.0\n Mo Mo9 1 1.0 0.0 0.25 1.0\n Mo Mo10 1 0.5 0.5 0.75 1.0\n Mo Mo11 1 0.0 1.0 0.75 1.0\n O O0 1 0.2 0.8 0.4 1.0\n O O1 1 0.7 0.7 0.1 1.0\n O O2 1 0.8 0.2 0.6 1.0\n O O3 1 0.3 0.3 0.9 1.0\n O O4 1 0.8 0.2 0.1 1.0\n O O5 1 0.3 0.3 0.4 1.0\n O O6 1 0.2 0.8 0.9 1.0\n O O7 1 0.7 0.7 0.6 1.0\n", + "zmatrix": "Mo\nMo 1 3.7\nMo 1 3.2 2 64\nMo 3 3.7 1 64 2 180\nO 1 2.0 4 26 3 180\nO 1 2.1 5 90 4 -140\nO 3 2.0 2 26 1 -180\nO 3 2.1 7 90 2 140\nO 1 2.0 2 26 6 42\nO 1 2.1 3 39 5 -90\nO 3 2.0 4 26 8 -42\nO 3 2.1 1 39 10 -180", + "mbid": "mb-log-kvrh-03125", + "atom_sequences": "Mo Mo Mo Mo O O O O O O O O", + "atom_sequences_plusplus": "Mo Mo Mo Mo O O O O O O O O 4.75 5.75 6.48 124 90 90", + "crystal_text_llm": "4.7 5.7 6.5\n124 89 89\nMo\n0.50 0.50 0.25\nMo\n1.00 0.00 0.25\nMo\n0.50 0.50 0.75\nMo\n0.00 1.00 0.75\nO\n0.20 0.80 0.40\nO\n0.70 0.70 0.10\nO\n0.80 0.20 0.60\nO\n0.30 0.30 0.90\nO\n0.80 0.20 0.10\nO\n0.30 0.30 0.40\nO\n0.20 0.80 0.90\nO\n0.70 0.70 0.60", + "slices": "Mo Mo O O O O 0 5 o o o 0 5 - o o 0 2 - o o 0 4 o o o 0 3 o o o 0 3 - o o 1 3 o + o 1 4 + o o 1 4 o o o 1 2 o + - 1 2 - + - 1 5 o o - " + }, + { + "local_env": "Cmcm\nAg (2a) [S][Ag][S].[S].[S].[S].[S].[Ag].[Ag]\nTa (2c) [S][Ta]([S])([S])([S])([S])[S].[S].[S]\nS (2c) [S][Ta]1[Ta](S1([Ag])[Ag])[S]\nS (4f) [Ag]S[Ta]12(S[Ag])S[Ta@@]34[S@@]2[Ta@]3(S1)S4", + "composition": "Ag2S6Ta2", + "cif_symmetrized": "data_TaAgS3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.39\n_cell_length_b 14.36\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TaAgS3\n_chemical_formula_sum 'Ta4 Ag4 S12'\n_cell_volume 379.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.0 0.26 0.75 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.33 0.07 1.0\n S S3 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_TaAgS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 7.38\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAgS3\n_chemical_formula_sum 'Ta2 Ag2 S6'\n_cell_volume 189.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.26 0.53 0.75 1.0\n Ta Ta9 1 0.74 0.47 0.25 1.0\n Ag Ag6 1 0.0 0.0 0.5 1.0\n Ag Ag7 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.35 0.93 1.0\n S S1 1 0.33 0.65 0.07 1.0\n S S2 1 0.33 0.65 0.43 1.0\n S S3 1 0.67 0.35 0.57 1.0\n S S4 1 0.9 0.79 0.75 1.0\n S S5 1 0.1 0.21 0.25 1.0\n", + "zmatrix": "Ta\nTa 1 4.3\nAg 1 4.2 2 60\nAg 3 3.9 2 63 1 153\nS 1 2.5 3 79 2 -110\nS 2 2.5 4 83 1 -100\nS 2 2.5 1 36 6 16\nS 1 2.5 2 36 5 -16\nS 1 2.6 7 75 5 70\nS 3 2.5 4 38 2 26", + "mbid": "mb-log-kvrh-03138", + "atom_sequences": "Ta Ta Ag Ag S S S S S S", + "atom_sequences_plusplus": "Ta Ta Ag Ag S S S S S S 3.39 7.38 7.79 90 90 103", + "crystal_text_llm": "3.4 7.4 7.8\n90 90 103\nTa\n0.26 0.53 0.75\nTa\n0.74 0.47 0.25\nAg\n0.00 0.00 0.50\nAg\n0.00 0.00 0.00\nS\n0.67 0.35 0.93\nS\n0.33 0.65 0.07\nS\n0.33 0.65 0.43\nS\n0.67 0.35 0.57\nS\n0.90 0.79 0.75\nS\n0.10 0.21 0.25", + "slices": "Ta Ta Ag Ag S S S S S S 0 7 - o o 0 7 o o o 0 4 - o o 0 4 o o o 0 8 - o o 0 8 o o o 0 6 o o o 0 5 o o + 1 9 o o o 1 9 + o o 1 5 o o o 1 5 + o o 1 6 o o o 1 6 + o o 1 4 o o - 1 7 o o o 2 8 - - o 2 9 o o o 2 6 o - o 2 6 - - o 2 7 o o o 2 7 - o o 3 8 - - - 3 9 o o o 3 4 o o - 3 4 - o - 3 5 o - o 3 5 - - o 4 9 o o + 4 9 + o + 4 5 o o + 4 5 + o + 4 7 o o o 5 8 - o - 5 8 o o - 5 6 o o o 6 7 - o o 6 7 o o o 6 8 - o o 6 8 o o o 7 9 o o o 7 9 + o o " + }, + { + "local_env": "I4/mmm\nBr (2e) BrBr.[F]\nF (2e) F[Cs].Br[Cs].[Cs].[Cs].[Cs]\nCs (2e) F[Cs].[F].[F].[F].[F].[Br].[Br].[Br].[Br]", + "composition": "Br2Cs2F2", + "cif_symmetrized": "data_CsBrF\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 20.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CsBrF\n_chemical_formula_sum 'Cs4 Br4 F4'\n_cell_volume 390.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.33 1.0\n Br Br1 4 0.0 0.0 0.06 1.0\n F F2 4 0.0 0.0 0.18 1.0\n", + "cif_p1": "data_CsBrF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 10.55\n_cell_angle_alpha 102.04\n_cell_angle_beta 102.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBrF\n_chemical_formula_sum 'Cs2 Br2 F2'\n_cell_volume 195.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.67 0.67 0.34 1.0\n Cs Cs5 1 0.33 0.33 0.66 1.0\n Br Br2 1 0.06 0.06 0.12 1.0\n Br Br3 1 0.94 0.94 0.88 1.0\n F F0 1 0.82 0.82 0.63 1.0\n F F1 1 0.18 0.18 0.37 1.0\n", + "zmatrix": "Cs\nCs 1 4.5\nBr 1 3.8 2 82\nBr 2 3.8 1 82 3 -180\nF 4 2.5 1 0 2 0\nF 3 2.5 2 0 1 0", + "mbid": "mb-log-kvrh-03143", + "atom_sequences": "Cs Cs Br Br F F", + "atom_sequences_plusplus": "Cs Cs Br Br F F 4.4 4.4 10.55 102 102 90", + "crystal_text_llm": "4.4 4.4 10.5\n102 102 90\nCs\n0.67 0.67 0.34\nCs\n0.33 0.33 0.66\nBr\n0.06 0.06 0.12\nBr\n0.94 0.94 0.88\nF\n0.82 0.82 0.63\nF\n0.18 0.18 0.37", + "slices": "Cs Cs Br Br F F 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 1 5 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 2 3 - - - 2 5 o o o 3 4 o o o " + }, + { + "local_env": "P2_1/c\nN (4e) [Li][Ge]1[Ge][N]1([Li])[Li].[Li]\nN (4e) [Li][Ge][N]([Ge][Li])([Li])[Li].[Li]\nLi (4e) [Li][N][Li].[Li][N].[Li][N].[Li][N]\nLi (4e) [Li][N][Li].[Li][N].[Li][N].[N].[N].[N]\nGe (4e) [N][Ge]([N])([N])[N]", + "composition": "Ge4Li8N8", + "cif_symmetrized": "data_Li2GeN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.61\n_cell_length_b 6.68\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Li2GeN2\n_chemical_formula_sum 'Li8 Ge4 N8'\n_cell_volume 207.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.05 0.16 0.73 1.0\n Li Li1 4 0.32 0.1 0.41 1.0\n Ge Ge2 4 0.35 0.64 0.43 1.0\n N N3 4 0.23 0.65 0.1 1.0\n N N4 4 0.3 0.12 0.05 1.0\n", + "cif_p1": "data_Li2GeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 6.68\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2GeN2\n_chemical_formula_sum 'Li8 Ge4 N8'\n_cell_volume 207.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.32 0.4 0.91 1.0\n Li Li1 1 0.68 0.9 0.59 1.0\n Li Li2 1 0.68 0.6 0.09 1.0\n Li Li3 1 0.32 0.1 0.41 1.0\n Li Li4 1 0.05 0.16 0.73 1.0\n Li Li5 1 0.95 0.66 0.77 1.0\n Li Li6 1 0.95 0.84 0.27 1.0\n Li Li7 1 0.05 0.34 0.23 1.0\n Ge Ge8 1 0.65 0.36 0.57 1.0\n Ge Ge9 1 0.35 0.86 0.93 1.0\n Ge Ge10 1 0.35 0.64 0.43 1.0\n Ge Ge11 1 0.65 0.14 0.07 1.0\n N N12 1 0.23 0.85 0.6 1.0\n N N13 1 0.77 0.35 0.9 1.0\n N N14 1 0.77 0.15 0.4 1.0\n N N15 1 0.23 0.65 0.1 1.0\n N N16 1 0.3 0.38 0.55 1.0\n N N17 1 0.7 0.88 0.95 1.0\n N N18 1 0.7 0.62 0.45 1.0\n N N19 1 0.3 0.12 0.05 1.0\n", + "zmatrix": "Li\nLi 1 4.3\nLi 2 3.4 1 83\nLi 1 3.4 3 56 2 180\nLi 1 2.4 4 44 3 145\nLi 2 2.4 3 85 1 67\nLi 3 2.4 2 44 6 -78\nLi 4 2.4 5 78 1 -96\nGe 1 2.7 4 51 6 -2\nGe 2 2.7 1 45 6 -124\nGe 9 2.6 3 55 2 57\nGe 4 2.7 3 45 9 -110\nN 11 1.9 10 33 2 -100\nN 9 1.9 6 58 1 -58\nN 9 1.9 12 33 4 100\nN 11 1.9 8 58 3 58\nN 11 1.9 9 48 1 -48\nN 10 1.9 2 47 6 42\nN 9 1.9 11 48 3 48\nN 12 1.9 4 47 8 -42", + "mbid": "mb-log-kvrh-03146", + "atom_sequences": "Li Li Li Li Li Li Li Li Ge Ge Ge Ge N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Ge Ge Ge Ge N N N N N N N N 5.61 6.68 5.55 90 92 90", + "crystal_text_llm": "5.6 6.7 5.5\n90 92 90\nLi\n0.32 0.40 0.91\nLi\n0.68 0.90 0.59\nLi\n0.68 0.60 0.09\nLi\n0.32 0.10 0.41\nLi\n0.05 0.16 0.73\nLi\n0.95 0.66 0.77\nLi\n0.95 0.84 0.27\nLi\n0.05 0.34 0.23\nGe\n0.65 0.36 0.57\nGe\n0.35 0.86 0.93\nGe\n0.35 0.64 0.43\nGe\n0.65 0.14 0.07\nN\n0.23 0.85 0.60\nN\n0.77 0.35 0.90\nN\n0.77 0.15 0.40\nN\n0.23 0.65 0.10\nN\n0.30 0.38 0.55\nN\n0.70 0.88 0.95\nN\n0.70 0.62 0.45\nN\n0.30 0.12 0.05", + "slices": "Li Li Li Li Li Li Li Li Ge Ge Ge Ge N N N N N N N N 0 16 o o o 0 4 o o o 0 19 o o + 0 7 o o + 0 15 o o + 1 18 o o o 1 6 o o o 1 17 o o o 1 5 o o o 1 14 o + o 2 13 o o - 2 17 o o - 2 5 o o - 2 18 o o o 2 6 o o o 3 12 o - o 3 19 o o o 3 7 o o o 3 16 o o o 3 4 o o o 4 14 - o o 4 8 - o o 4 13 - o o 4 12 o - o 4 19 o o + 4 16 o o o 5 18 o o o 5 13 o o o 5 17 o o o 5 15 + o + 5 12 + o o 5 9 + o o 6 18 o o o 6 17 o o - 6 14 o + o 6 15 + o o 6 10 + o o 6 12 + o o 7 11 - o o 7 14 - o o 7 13 - o - 7 19 o o o 7 15 o o o 7 16 o o o 8 16 o o o 8 14 o o o 8 13 o o o 8 18 o o o 9 12 o o o 9 15 o o + 9 19 o + + 9 17 o o o 10 16 o o o 10 15 o o o 10 12 o o o 10 18 o o o 11 19 o o o 11 17 o - - 11 13 o o - 11 14 o o o " + }, + { + "local_env": "C2/c\nBa (2e) [Se][Se][Ba][Se][Se].[Se].[Se].[Se].[Se]\nSe (4f) [Ba][Se][Se][Ba].[Ba][Se][Ba]", + "composition": "Ba2Se4", + "cif_symmetrized": "data_BaSe2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.75\n_cell_length_b 5.03\n_cell_length_c 9.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural BaSe2\n_chemical_formula_sum 'Ba4 Se8'\n_cell_volume 412.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.13 0.75 1.0\n Se Se1 8 0.16 0.63 0.03 1.0\n", + "cif_p1": "data_BaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.49\n_cell_length_c 8.79\n_cell_angle_alpha 79.58\n_cell_angle_beta 73.39\n_cell_angle_gamma 62.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSe2\n_chemical_formula_sum 'Ba2 Se4'\n_cell_volume 206.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.13 0.25 0.75 1.0\n Ba Ba5 1 0.87 0.75 0.25 1.0\n Se Se0 1 0.47 0.28 0.03 1.0\n Se Se1 1 0.78 0.22 0.47 1.0\n Se Se2 1 0.22 0.78 0.53 1.0\n Se Se3 1 0.53 0.72 0.97 1.0\n", + "zmatrix": "Ba\nBa 1 6.0\nSe 2 4.8 1 67\nSe 2 3.4 1 27 3 -78\nSe 4 3.1 1 62 2 0\nSe 5 4.5 1 74 4 -89", + "mbid": "mb-log-kvrh-03159", + "atom_sequences": "Ba Ba Se Se Se Se", + "atom_sequences_plusplus": "Ba Ba Se Se Se Se 5.03 5.49 8.79 79 73 62", + "crystal_text_llm": "5.0 5.5 8.8\n79 73 62\nBa\n0.13 0.25 0.75\nBa\n0.87 0.75 0.25\nSe\n0.47 0.28 0.03\nSe\n0.78 0.22 0.47\nSe\n0.22 0.78 0.53\nSe\n0.53 0.72 0.97", + "slices": "Ba Ba Se Se Se Se 0 4 o - o 0 4 o o o 0 3 - o o 0 3 o o o 0 2 - o + 0 2 o o + 0 5 - o o 0 5 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 o + o 1 2 o + o 1 2 + o o 1 4 o o o 1 4 + o o 2 5 o o - 3 4 + - o " + }, + { + "local_env": "Pnma\nSi (4c) [Hf]12345[Hf]678[Hf]9%101[Hf]1%112[Si]2%12%134[Si]436[Hf]3512[Hf]184[Si]79%12[Hf]%10%11%1331\nHf (4c) [Si]1[Si][Hf]234([Si]1)[Si]1[Hf]5[Si]3[Si]4[Si]2[Hf]15", + "composition": "Hf4Si4", + "cif_symmetrized": "data_HfSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.91\n_cell_length_b 3.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfSi\n_chemical_formula_sum 'Hf4 Si4'\n_cell_volume 137.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.18 0.25 0.13 1.0\n Si Si1 4 0.04 0.25 0.64 1.0\n", + "cif_p1": "data_HfSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 5.25\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSi\n_chemical_formula_sum 'Hf4 Si4'\n_cell_volume 137.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.25 0.37 0.68 1.0\n Hf Hf5 1 0.75 0.63 0.32 1.0\n Hf Hf6 1 0.75 0.87 0.82 1.0\n Hf Hf7 1 0.25 0.13 0.18 1.0\n Si Si0 1 0.25 0.86 0.54 1.0\n Si Si1 1 0.75 0.14 0.46 1.0\n Si Si2 1 0.75 0.36 0.96 1.0\n Si Si3 1 0.25 0.64 0.04 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nHf 1 3.4 2 66\nHf 2 3.4 1 66 3 -180\nSi 1 2.7 3 51 2 -59\nSi 2 2.7 4 51 1 59\nSi 1 2.7 3 54 6 77\nSi 2 2.7 4 54 5 -77", + "mbid": "mb-log-kvrh-03161", + "atom_sequences": "Hf Hf Hf Hf Si Si Si Si", + "atom_sequences_plusplus": "Hf Hf Hf Hf Si Si Si Si 3.78 5.25 6.91 90 90 90", + "crystal_text_llm": "3.8 5.3 6.9\n90 90 90\nHf\n0.25 0.37 0.68\nHf\n0.75 0.63 0.32\nHf\n0.75 0.87 0.82\nHf\n0.25 0.13 0.18\nSi\n0.25 0.86 0.54\nSi\n0.75 0.14 0.46\nSi\n0.75 0.36 0.96\nSi\n0.25 0.64 0.04", + "slices": "Hf Hf Hf Hf Si Si Si Si 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 4 o o o 2 4 + o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 o + o 2 5 o + o 3 6 - o - 3 6 o o - 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Imma\nYb (2e) [Zn@@]123[Zn@]45[Yb]6789[Zn]%10%114[Zn]4%123[Yb]3%13%141[Zn]1%152[Zn]256[Yb]5%10%12%15[Zn]6%10%12%14[Zn@]43[Yb@@]3%10[Zn@@]8%11[Zn]4953[Zn@@]72[Yb@@]%124[Zn@@]%1316\nZn (4h) [Zn]1234[Yb@]56[Yb]783[Zn]39%102[Zn]267[Yb]67%10[Zn]%10%113[Yb@@]1([Yb]45%10[Yb@]27%11)[Zn@@]896", + "composition": "Yb2Zn4", + "cif_symmetrized": "data_YbZn2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.55\n_cell_length_b 7.24\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural YbZn2\n_chemical_formula_sum 'Yb4 Zn8'\n_cell_volume 247.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.25 0.55 1.0\n Zn Zn1 8 0.0 0.06 0.16 1.0\n", + "cif_p1": "data_YbZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 79.01\n_cell_angle_beta 66.43\n_cell_angle_gamma 66.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbZn2\n_chemical_formula_sum 'Yb2 Zn4'\n_cell_volume 123.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.55 0.7 0.2 1.0\n Yb Yb5 1 0.45 0.3 0.8 1.0\n Zn Zn0 1 0.84 0.72 0.6 1.0\n Zn Zn1 1 0.16 0.28 0.4 1.0\n Zn Zn2 1 0.84 0.1 0.22 1.0\n Zn Zn3 1 0.16 0.9 0.78 1.0\n", + "zmatrix": "Yb\nYb 1 3.7\nZn 1 3.1 2 57\nZn 2 3.1 1 57 3 -180\nZn 4 2.6 1 62 2 -74\nZn 3 2.6 2 62 1 74", + "mbid": "mb-log-kvrh-03165", + "atom_sequences": "Yb Yb Zn Zn Zn Zn", + "atom_sequences_plusplus": "Yb Yb Zn Zn Zn Zn 4.55 5.69 5.69 79 66 66", + "crystal_text_llm": "4.6 5.7 5.7\n79 66 66\nYb\n0.55 0.70 0.20\nYb\n0.45 0.30 0.80\nZn\n0.84 0.72 0.60\nZn\n0.16 0.28 0.40\nZn\n0.84 0.10 0.22\nZn\n0.16 0.90 0.78", + "slices": "Yb Yb Zn Zn Zn Zn 0 3 o o o 0 3 o + o 0 3 + o o 0 4 o o o 0 4 - + o 0 4 o + o 0 1 o o o 0 1 o + - 0 5 o o - 0 5 o o o 0 5 + o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 5 o - o 1 5 + - o 1 5 o o o 1 4 - o + 1 4 o o o 1 4 o o + 1 2 - o o 1 2 o - o 1 2 o o o 2 5 o o o 2 5 + o o 2 3 + o o 2 4 o + o 3 4 - o o 3 4 o o o 3 5 o - o 4 5 + - - " + }, + { + "local_env": "I4/mcm\nBa (2a) F[Ba]F.[F].[F].[F].[F].[F].[F]\nPd (2d) F[Pd](F)(F)F\nF (8l) F[Pd].[Ba][Ba]", + "composition": "Ba2F8Pd2", + "cif_symmetrized": "data_BaPdF4\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 11.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural BaPdF4\n_chemical_formula_sum 'Ba4 Pd4 F16'\n_cell_volume 436.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.25 1.0\n Pd Pd1 4 0.0 0.5 0.0 1.0\n F F2 16 0.16 0.34 0.37 1.0\n", + "cif_p1": "data_BaPdF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 7.09\n_cell_angle_alpha 116.29\n_cell_angle_beta 116.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdF4\n_chemical_formula_sum 'Ba2 Pd2 F8'\n_cell_volume 218.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba10 1 0.75 0.75 0.5 1.0\n Ba Ba11 1 0.25 0.25 0.5 1.0\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n F F0 1 0.97 0.47 0.26 1.0\n F F1 1 0.71 0.21 0.74 1.0\n F F2 1 0.03 0.53 0.74 1.0\n F F3 1 0.21 0.03 0.74 1.0\n F F4 1 0.29 0.79 0.26 1.0\n F F5 1 0.47 0.29 0.26 1.0\n F F6 1 0.79 0.97 0.26 1.0\n F F7 1 0.53 0.71 0.74 1.0\n", + "zmatrix": "Ba\nBa 1 4.4\nPd 1 4.2 2 58\nPd 1 4.2 2 58 3 78\nF 1 2.7 3 53 4 -137\nF 2 2.7 3 75 1 -79\nF 2 2.7 6 120 4 -121\nF 2 2.7 7 76 6 64\nF 4 2.0 1 33 2 125\nF 3 2.0 1 33 2 12\nF 1 2.7 5 76 9 -64\nF 2 2.7 1 35 10 180", + "mbid": "mb-log-kvrh-03187", + "atom_sequences": "Ba Ba Pd Pd F F F F F F F F", + "atom_sequences_plusplus": "Ba Ba Pd Pd F F F F F F F F 6.28 6.28 7.09 116 116 90", + "crystal_text_llm": "6.3 6.3 7.1\n116 116 89\nBa\n0.75 0.75 0.50\nBa\n0.25 0.25 0.50\nPd\n0.50 0.00 0.00\nPd\n0.00 0.50 0.00\nF\n0.97 0.47 0.26\nF\n0.71 0.21 0.74\nF\n0.03 0.53 0.74\nF\n0.21 0.03 0.74\nF\n0.29 0.79 0.26\nF\n0.47 0.29 0.26\nF\n0.79 0.97 0.26\nF\n0.53 0.71 0.74", + "slices": "Ba Ba Pd Pd F F F F F F F F 0 11 o o o 0 9 o o o 0 10 o o o 0 8 o o o 0 5 o + o 0 4 o o o 0 6 + o o 0 7 + + o 1 10 - - o 1 4 - o o 1 6 o o o 1 8 o - o 1 7 o o o 1 5 o o o 1 11 o o o 1 9 o o o 2 7 o o - 2 9 o o o 2 11 o - - 2 10 o - o 3 5 - o - 3 4 - o o 3 6 o o - 3 8 o o o " + }, + { + "local_env": "P6/mmm\nTb (1a) [Ga]1=[Ga][Ga]2[Tb@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Tb]45[Tb]673[Ga]2[Tb]234[Ga]1[Tb]62[Tb]7[Tb]53", + "composition": "Ga2Tb", + "cif_symmetrized": "data_TbGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural TbGa2\n_chemical_formula_sum 'Tb1 Ga2'\n_cell_volume 63.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_TbGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2\n_chemical_formula_sum 'Tb1 Ga2'\n_cell_volume 63.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Tb\nGa 1 3.2\nGa 2 2.4 1 68", + "mbid": "mb-log-kvrh-03204", + "atom_sequences": "Tb Ga Ga", + "atom_sequences_plusplus": "Tb Ga Ga 4.22 4.22 4.14 90 90 120", + "crystal_text_llm": "4.2 4.2 4.1\n90 90 119\nTb\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Tb Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P6_3/mmc\nGa (2d) [Ga]12[Cu]345[Cu]671[Cu]123[Cu@@]23[Cu@@]86[Cu@@]67[Cu@@]75[Cu@@]54[Cu@@]12[Cu@@]13[Cu@]75[Cu@]861\nCu (6h) [Cu]12[Cu]3[Ga]1[Cu]145[Ga]6[Cu]78([Ga]23)[Cu]2391[Cu]467[Cu]149[Cu@]52[Ga]4[Cu@]831", + "composition": "Cu6Ga2", + "cif_symmetrized": "data_GaCu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural GaCu3\n_chemical_formula_sum 'Ga2 Cu6'\n_cell_volume 99.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.33 0.67 0.75 1.0\n Cu Cu1 6 0.17 0.33 0.25 1.0\n", + "cif_p1": "data_GaCu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCu3\n_chemical_formula_sum 'Ga2 Cu6'\n_cell_volume 99.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.33 0.67 0.75 1.0\n Ga Ga1 1 0.67 0.33 0.25 1.0\n Cu Cu2 1 0.17 0.33 0.25 1.0\n Cu Cu3 1 0.67 0.83 0.25 1.0\n Cu Cu4 1 0.17 0.83 0.25 1.0\n Cu Cu5 1 0.83 0.67 0.75 1.0\n Cu Cu6 1 0.33 0.17 0.75 1.0\n Cu Cu7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Ga\nGa 1 3.7\nCu 1 2.6 2 45\nCu 1 2.6 2 45 3 -91\nCu 1 2.6 4 61 3 -71\nCu 4 2.6 2 60 1 55\nCu 3 2.6 2 60 1 -55\nCu 2 2.6 7 61 6 71", + "mbid": "mb-log-kvrh-03208", + "atom_sequences": "Ga Ga Cu Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Ga Ga Cu Cu Cu Cu Cu Cu 5.22 5.22 4.23 90 90 120", + "crystal_text_llm": "5.2 5.2 4.2\n90 90 119\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nCu\n0.17 0.33 0.25\nCu\n0.67 0.83 0.25\nCu\n0.17 0.83 0.25\nCu\n0.83 0.67 0.75\nCu\n0.33 0.17 0.75\nCu\n0.83 0.17 0.75", + "slices": "Ga Ga Cu Cu Cu Cu Cu Cu 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mcm\nSc (4d) [Sc]12345[Si]678[Sc]9%10%11[Si]%12%134[Sc]47%10[Si]7%101[Sc]1%1484[Si]482[Sc]261[Si]159[Sc]582[Si]263[Sc]%127([Sc]%10%1442)[Sc]%11%13156\nSi (6g) [Sc]123[Sc]4567[Sc]89%101[Sc]1%112[Si]2%1269[Sc]634[Sc]372[Sc]58[Sc]%101%12[Sc]%1163\nSc (6g) [Si][Sc]1234[Si]5[Sc@]67[Si@@]84[Sc@]49[Si]1[Sc@]14[Sc]42([Si@@]31[Sc@]564)[Sc@]789", + "composition": "Sc10Si6", + "cif_symmetrized": "data_Sc5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Sc5Si3\n_chemical_formula_sum 'Sc10 Si6'\n_cell_volume 315.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.0 0.24 0.25 1.0\n Sc Sc1 4 0.33 0.67 0.5 1.0\n Si Si2 6 0.0 0.4 0.75 1.0\n", + "cif_p1": "data_Sc5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc5Si3\n_chemical_formula_sum 'Sc10 Si6'\n_cell_volume 315.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc6 1 0.0 0.76 0.75 1.0\n Sc Sc7 1 0.0 0.24 0.25 1.0\n Sc Sc8 1 0.76 0.76 0.25 1.0\n Sc Sc9 1 0.76 0.0 0.75 1.0\n Sc Sc10 1 0.24 0.24 0.75 1.0\n Sc Sc11 1 0.24 0.0 0.25 1.0\n Sc Sc12 1 0.33 0.67 0.5 1.0\n Sc Sc13 1 0.67 0.33 0.0 1.0\n Sc Sc14 1 0.67 0.33 0.5 1.0\n Sc Sc15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", + "zmatrix": "Sc\nSc 1 5.0\nSc 2 5.3 1 80\nSc 3 6.7 2 79 1 117\nSc 2 3.5 3 66 1 -77\nSc 2 3.3 5 62 4 13\nSc 1 3.4 3 11 5 -26\nSc 3 3.4 6 39 2 -136\nSc 8 2.9 4 35 3 -21\nSc 7 2.9 3 65 2 -53\nSi 5 2.7 9 54 4 -16\nSi 2 2.7 6 53 8 -26\nSi 7 2.8 10 59 2 -62\nSi 5 2.7 7 54 1 16\nSi 7 2.8 9 36 5 84\nSi 8 2.8 9 59 6 -62", + "mbid": "mb-log-kvrh-03215", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si 7.9 7.9 5.83 90 90 120", + "crystal_text_llm": "7.9 7.9 5.8\n90 90 119\nSc\n0.00 0.76 0.75\nSc\n0.00 0.24 0.25\nSc\n0.76 0.76 0.25\nSc\n0.76 0.00 0.75\nSc\n0.24 0.24 0.75\nSc\n0.24 0.00 0.25\nSc\n0.33 0.67 0.50\nSc\n0.67 0.33 0.00\nSc\n0.67 0.33 0.50\nSc\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", + "slices": "Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si 0 8 - o o 0 7 - o + 0 14 - o o 0 2 - o o 0 2 - o + 0 3 - + o 0 12 o o o 0 12 o o + 0 6 o o o 0 9 o o + 0 13 o o o 0 5 o + o 0 5 o + + 0 10 o + o 0 4 o + o 1 3 - o - 1 3 - o o 1 15 - o o 1 13 o o - 1 13 o o o 1 7 - o o 1 12 o o o 1 8 - o o 1 5 o o o 1 2 - - o 1 9 o o o 1 4 o o - 1 4 o o o 1 11 o o o 1 6 o o o 2 9 o o o 2 14 o o - 2 14 o o o 2 11 o o o 2 6 o o o 2 3 o + - 2 3 o + o 2 15 o + o 2 7 o o o 2 12 + o o 2 8 o o o 2 5 + + o 3 6 o - o 3 9 o - + 3 15 o o o 3 15 o o + 3 8 o o o 3 7 o o + 3 10 o o o 3 14 o - o 3 13 + o o 3 4 + o o 4 6 o o o 4 9 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 8 o o o 4 7 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 9 o - o 5 6 o - o 5 7 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 8 o o o 6 12 o o o 6 13 o o o 6 10 o + o 6 11 o o o 6 14 o o o 6 15 o + o 6 9 o o o 6 9 o o + 7 10 o o - 7 14 o o - 7 11 o o o 7 15 o o o 7 13 + o - 7 8 o o - 7 8 o o o 7 12 + o o 8 10 o o o 8 11 o o o 8 14 o o o 8 15 o o o 8 12 + o o 8 13 + o o 9 13 o o - 9 12 o o o 9 10 o + - 9 14 o o - 9 11 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "P6_3/mmc\nHg (2d) [Sc]1234[Sc]567[Sc]891[Hg]1%1045[Sc]45%11[Sc@@]%122[Sc@@]34[Sc@]27[Sc@]36[Sc@]48[Sc@]9%12[Sc]154[Sc]%10%1123\nSc (6h) [Sc]12345[Hg]678[Sc]9%103[Sc]3%112[Hg]2%121[Sc@]1%13[Sc@@]6([Sc@]67[Hg]5%10%11[Sc@]216)[Sc@@]18[Hg]493[Sc@@]%12%131", + "composition": "Hg2Sc6", + "cif_symmetrized": "data_Sc3Hg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc3Hg\n_chemical_formula_sum 'Sc6 Hg2'\n_cell_volume 182.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.17 0.34 0.25 1.0\n Hg Hg1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Sc3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Hg\n_chemical_formula_sum 'Sc6 Hg2'\n_cell_volume 182.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.17 0.34 0.25 1.0\n Sc Sc1 1 0.66 0.83 0.25 1.0\n Sc Sc2 1 0.17 0.83 0.25 1.0\n Sc Sc3 1 0.83 0.66 0.75 1.0\n Sc Sc4 1 0.34 0.17 0.75 1.0\n Sc Sc5 1 0.83 0.17 0.75 1.0\n Hg Hg6 1 0.33 0.67 0.75 1.0\n Hg Hg7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.1 2 60\nSc 2 3.2 1 90 3 126\nSc 4 3.1 1 46 2 180\nSc 4 3.1 5 60 2 -126\nHg 2 3.2 3 61 1 -71\nHg 5 3.2 4 61 6 -71", + "mbid": "mb-log-kvrh-03220", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Hg Hg", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Hg Hg 6.35 6.35 5.23 90 90 120", + "crystal_text_llm": "6.4 6.4 5.2\n90 90 120\nSc\n0.17 0.34 0.25\nSc\n0.66 0.83 0.25\nSc\n0.17 0.83 0.25\nSc\n0.83 0.66 0.75\nSc\n0.34 0.17 0.75\nSc\n0.83 0.17 0.75\nHg\n0.33 0.67 0.75\nHg\n0.67 0.33 0.25", + "slices": "Sc Sc Sc Sc Sc Sc Hg Hg 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P6_3/mmc\nSc (2d) [Zn]12[Zn]3[Zn]1[Sc]14([Zn]23)([Zn]2[Zn]3[Zn]1[Zn]23)[Zn]1[Zn]2[Zn]4[Zn]12\nZn (6h) [Zn]12[Sc@]34[Zn]5[Sc@]61[Zn]178[Zn]9%106[Sc@]62[Zn]2%113[Zn]3%124[Sc@]51[Zn]18%12[Zn]962[Zn]7%10%1131", + "composition": "Sc2Zn6", + "cif_symmetrized": "data_ScZn3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScZn3\n_chemical_formula_sum 'Sc2 Zn6'\n_cell_volume 132.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.33 0.67 0.75 1.0\n Zn Zn1 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_ScZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScZn3\n_chemical_formula_sum 'Sc2 Zn6'\n_cell_volume 132.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.75 1.0\n Sc Sc1 1 0.67 0.33 0.25 1.0\n Zn Zn2 1 0.84 0.68 0.75 1.0\n Zn Zn3 1 0.32 0.16 0.75 1.0\n Zn Zn4 1 0.16 0.32 0.25 1.0\n Zn Zn5 1 0.68 0.84 0.25 1.0\n Zn Zn6 1 0.16 0.84 0.25 1.0\n Zn Zn7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 4.1\nZn 2 2.8 1 47\nZn 2 2.8 1 47 3 97\nZn 4 2.7 1 59 2 -60\nZn 3 2.7 1 59 2 60\nZn 1 2.8 5 66 6 73\nZn 2 2.8 4 66 3 73", + "mbid": "mb-log-kvrh-03222", + "atom_sequences": "Sc Sc Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Sc Sc Zn Zn Zn Zn Zn Zn 5.91 5.91 4.39 90 90 120", + "crystal_text_llm": "5.9 5.9 4.4\n90 90 119\nSc\n0.33 0.67 0.75\nSc\n0.67 0.33 0.25\nZn\n0.84 0.68 0.75\nZn\n0.32 0.16 0.75\nZn\n0.16 0.32 0.25\nZn\n0.68 0.84 0.25\nZn\n0.16 0.84 0.25\nZn\n0.84 0.16 0.75", + "slices": "Sc Sc Zn Zn Zn Zn Zn Zn 0 7 - o o 0 7 o + o 0 6 o o o 0 6 o o + 0 3 o + o 0 3 o o o 0 2 - o o 0 2 o o o 0 4 o o o 0 4 o o + 0 5 o o o 0 5 o o + 1 3 o o - 1 3 o o o 1 4 o o o 1 4 + o o 1 6 o - o 1 6 + o o 1 2 o o - 1 2 o o o 1 5 o o o 1 5 o - o 1 7 o o - 1 7 o o o 2 3 o o o 2 3 + + o 2 5 o o o 2 5 o o + 2 7 o + o 2 7 o o o 2 6 + o o 2 6 + o + 3 4 o o o 3 4 o o + 3 7 - o o 3 7 o o o 3 6 o - o 3 6 o - + 4 7 - o - 4 7 - o o 4 5 - - o 4 5 o o o 4 6 o o o 4 6 o - o 5 7 o + - 5 7 o + o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "P6_3/mmc\nAc (2d) [Hg][Ac]([Hg])([Hg])([Hg])([Hg])[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (6h) [Hg][Ac]123[Hg][Ac]456[Hg]2[Ac]27([Hg]1)[Hg]34[Ac]([Hg]5)([Hg]62)([Hg]7)[Hg]", + "composition": "Ac2Hg6", + "cif_symmetrized": "data_AcHg3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural AcHg3\n_chemical_formula_sum 'Ac2 Hg6'\n_cell_volume 230.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.33 0.67 0.75 1.0\n Hg Hg1 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_AcHg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcHg3\n_chemical_formula_sum 'Ac2 Hg6'\n_cell_volume 230.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.33 0.67 0.75 1.0\n Ac Ac1 1 0.67 0.33 0.25 1.0\n Hg Hg2 1 0.16 0.32 0.25 1.0\n Hg Hg3 1 0.68 0.84 0.25 1.0\n Hg Hg4 1 0.16 0.84 0.25 1.0\n Hg Hg5 1 0.84 0.68 0.75 1.0\n Hg Hg6 1 0.32 0.16 0.75 1.0\n Hg Hg7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Ac\nAc 1 4.9\nHg 1 3.4 2 47\nHg 1 3.4 2 47 3 -98\nHg 1 3.4 3 67 4 74\nHg 4 3.3 2 59 1 61\nHg 3 3.3 2 59 1 -61\nHg 2 3.4 6 67 7 -74", + "mbid": "mb-log-kvrh-03223", + "atom_sequences": "Ac Ac Hg Hg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Ac Ac Hg Hg Hg Hg Hg Hg 7.14 7.14 5.21 90 90 120", + "crystal_text_llm": "7.1 7.1 5.2\n90 90 120\nAc\n0.33 0.67 0.75\nAc\n0.67 0.33 0.25\nHg\n0.16 0.32 0.25\nHg\n0.68 0.84 0.25\nHg\n0.16 0.84 0.25\nHg\n0.84 0.68 0.75\nHg\n0.32 0.16 0.75\nHg\n0.84 0.16 0.75", + "slices": "Ac Ac Hg Hg Hg Hg Hg Hg 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P6_3/mmc\nPd (2d) [Re]1234[Re]567[Re]891[Pd]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@@]45[Pd@@]61[Re]178[Pd@@]95[Re]5%10%11[Pd@@]24[Re]245[Pd@@]53[Re]361[Re]125[Re]79%10[Re]8%11431", + "composition": "Pd2Re6", + "cif_symmetrized": "data_Re3Pd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Pd\n_chemical_formula_sum 'Re6 Pd2'\n_cell_volume 119.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.16 0.84 0.25 1.0\n Pd Pd1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Pd\n_chemical_formula_sum 'Re6 Pd2'\n_cell_volume 119.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.84 0.16 0.75 1.0\n Re Re1 1 0.32 0.16 0.75 1.0\n Re Re2 1 0.84 0.68 0.75 1.0\n Re Re3 1 0.16 0.84 0.25 1.0\n Re Re4 1 0.68 0.84 0.25 1.0\n Re Re5 1 0.16 0.32 0.25 1.0\n Pd Pd6 1 0.67 0.33 0.25 1.0\n Pd Pd7 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Re\nRe 1 2.9\nRe 1 2.9 2 60\nRe 3 4.9 2 73 1 151\nRe 3 2.7 4 31 2 121\nRe 2 2.7 5 47 4 45\nPd 1 2.8 2 59 3 -69\nPd 5 2.8 4 59 6 -69", + "mbid": "mb-log-kvrh-03226", + "atom_sequences": "Re Re Re Re Re Re Pd Pd", + "atom_sequences_plusplus": "Re Re Re Re Re Re Pd Pd 5.58 5.58 4.44 90 90 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 90 119\nRe\n0.84 0.16 0.75\nRe\n0.32 0.16 0.75\nRe\n0.84 0.68 0.75\nRe\n0.16 0.84 0.25\nRe\n0.68 0.84 0.25\nRe\n0.16 0.32 0.25\nPd\n0.67 0.33 0.25\nPd\n0.33 0.67 0.75", + "slices": "Re Re Re Re Re Re Pd Pd 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 4 o - o 0 4 o - + 0 5 + o o 0 5 + o + 1 3 o - o 1 3 o - + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 o o + 2 7 o o o 2 7 + o o 2 4 o o o 2 4 o o + 2 6 o o o 2 6 o o + 2 3 + o o 2 3 + o + 3 6 - o o 3 6 o + o 3 5 o + o 3 5 o o o 3 4 - o o 3 4 o o o 3 7 o o - 3 7 o o o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 + + o 4 6 o + o 4 6 o o o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nPt (2d) [Re]1234[Re]567[Re]891[Pt]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@@]45[Pt@]61[Re]178[Pt@]95[Re]5%10%11[Pt@@]24[Re]245[Pt@]53[Re]361[Re]125[Re]79%10[Re]8%11431", + "composition": "Pt2Re6", + "cif_symmetrized": "data_Re3Pt\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Pt\n_chemical_formula_sum 'Re6 Pt2'\n_cell_volume 120.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.16 0.32 0.25 1.0\n Pt Pt1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Pt\n_chemical_formula_sum 'Re6 Pt2'\n_cell_volume 120.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.32 0.25 1.0\n Re Re1 1 0.68 0.84 0.25 1.0\n Re Re2 1 0.16 0.84 0.25 1.0\n Re Re3 1 0.84 0.68 0.75 1.0\n Re Re4 1 0.32 0.16 0.75 1.0\n Re Re5 1 0.84 0.16 0.75 1.0\n Pt Pt6 1 0.33 0.67 0.75 1.0\n Pt Pt7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Re\nRe 1 2.9\nRe 2 2.9 1 60\nRe 2 2.7 1 90 3 125\nRe 1 2.7 4 47 2 -180\nRe 4 2.9 5 60 1 -125\nPt 1 2.8 2 58 3 -69\nPt 6 2.8 4 58 5 69", + "mbid": "mb-log-kvrh-03230", + "atom_sequences": "Re Re Re Re Re Re Pt Pt", + "atom_sequences_plusplus": "Re Re Re Re Re Re Pt Pt 5.59 5.59 4.44 90 90 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 90 120\nRe\n0.16 0.32 0.25\nRe\n0.68 0.84 0.25\nRe\n0.16 0.84 0.25\nRe\n0.84 0.68 0.75\nRe\n0.32 0.16 0.75\nRe\n0.84 0.16 0.75\nPt\n0.33 0.67 0.75\nPt\n0.67 0.33 0.25", + "slices": "Re Re Re Re Re Re Pt Pt 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P6_3/mmc\nPa (2d) [Pd]1234[Pd]567[Pd]82[Pd]29[Pd]%10%111[Pa]1%1246[Pd]467[Pd]89[Pd]7%126[Pd]2%101[Pd]1%11[Pd]35[Pd]471\nPd (6h) [Pd]1234[Pd]567[Pd]89%101[Pa]1%112[Pd]2%12%10[Pd]%10%139[Pa]78([Pd@@]7%10[Pa@@]35[Pd@]%11%127)[Pd@]3%13[Pa@@]46[Pd@@]123", + "composition": "Pa2Pd6", + "cif_symmetrized": "data_PaPd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PaPd3\n_chemical_formula_sum 'Pa2 Pd6'\n_cell_volume 144.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 2 0.33 0.67 0.75 1.0\n Pd Pd1 6 0.16 0.84 0.25 1.0\n", + "cif_p1": "data_PaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaPd3\n_chemical_formula_sum 'Pa2 Pd6'\n_cell_volume 144.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.67 0.33 0.25 1.0\n Pa Pa1 1 0.33 0.67 0.75 1.0\n Pd Pd2 1 0.84 0.16 0.75 1.0\n Pd Pd3 1 0.33 0.16 0.75 1.0\n Pd Pd4 1 0.84 0.67 0.75 1.0\n Pd Pd5 1 0.16 0.84 0.25 1.0\n Pd Pd6 1 0.67 0.84 0.25 1.0\n Pd Pd7 1 0.16 0.33 0.25 1.0\n", + "zmatrix": "Pa\nPa 1 4.2\nPd 1 3.0 2 86\nPd 2 2.9 3 30 1 90\nPd 2 2.9 4 61 3 0\nPd 2 3.0 1 86 4 -136\nPd 1 2.9 6 30 5 -60\nPd 1 2.9 7 61 6 0", + "mbid": "mb-log-kvrh-03240", + "atom_sequences": "Pa Pa Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Pa Pa Pd Pd Pd Pd Pd Pd 5.73 5.73 5.07 90 90 120", + "crystal_text_llm": "5.7 5.7 5.1\n90 90 120\nPa\n0.67 0.33 0.25\nPa\n0.33 0.67 0.75\nPd\n0.84 0.16 0.75\nPd\n0.33 0.16 0.75\nPd\n0.84 0.67 0.75\nPd\n0.16 0.84 0.25\nPd\n0.67 0.84 0.25\nPd\n0.16 0.33 0.25", + "slices": "Pa Pa Pd Pd Pd Pd Pd Pd 0 3 o o - 0 3 o o o 0 7 o o o 0 7 + o o 0 5 o - o 0 5 + o o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 3 o + o 1 3 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 2 6 o - o 2 6 o - + 2 4 o o o 2 4 o - o 2 3 o o o 2 3 + o o 2 7 + o o 2 7 + o + 3 4 - - o 3 4 o o o 3 7 o o o 3 7 o o + 3 5 o - o 3 5 o - + 4 6 o o o 4 6 o o + 4 5 + o o 4 5 + o + 5 7 o + o 5 7 o o o 5 6 - o o 5 6 o o o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "Pm-3m\nSi (1a) [Si]12345[Pa]678[Pa]9%103[Pa@]37[Pa]7%112[Pa]2%121[Pa]1%13%144[Pa]456([Pa@@]81[Pa@@]3%11%14)[Pa@@]%12%13[Pa@@]%104[Pa@]972\nPa (3c) [Si@]123[Pa@]45[Pa]672[Si]289[Pa]%10%111[Pa]1%123[Si@]34[Pa]4%13%145[Pa]68%111[Pa]1%123%13[Pa@@]2%10[Si@]%141[Pa@]794", + "composition": "Pa3Si", + "cif_symmetrized": "data_Pa3Si\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Pa3Si\n_chemical_formula_sum 'Pa3 Si1'\n_cell_volume 87.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 3 0.0 0.5 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pa3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pa3Si\n_chemical_formula_sum 'Pa3 Si1'\n_cell_volume 87.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 1.0 0.5 0.5 1.0\n Pa Pa1 1 0.5 1.0 0.5 1.0\n Pa Pa2 1 0.5 0.5 0.0 1.0\n Si Si3 1 1.0 1.0 0.0 1.0\n", + "zmatrix": "Pa\nPa 1 3.1\nPa 1 3.1 2 60\nSi 3 3.1 1 60 2 71", + "mbid": "mb-log-kvrh-03241", + "atom_sequences": "Pa Pa Pa Si", + "atom_sequences_plusplus": "Pa Pa Pa Si 4.45 4.45 4.45 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nPa\n1.00 0.50 0.50\nPa\n0.50 1.00 0.50\nPa\n0.50 0.50 0.00\nSi\n1.00 1.00 0.00", + "slices": "Pa Pa Pa Si 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o - o 0 3 o - + 0 3 o o o 0 3 o o + 1 2 o + o 1 2 o + + 1 2 o o o 1 2 o o + 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o " + }, + { + "local_env": "Pm-3m\nPm (1a) [Pd]1234[Pd@@]56[Pd@@]71[Pd]189[Pm]%10%11%124[Pd]4%133[Pd@@]32[Pd@]25[Pd@@]61[Pd]19%12[Pd@]32[Pd]%11%131[Pd]78%104\nPd (3c) [Pm@@]123[Pd@]45[Pd@]63[Pm]378[Pd@]92[Pd@@]21[Pm@@]15[Pd]5%104[Pd]467[Pm]675[Pd]521[Pd]396[Pd]8%10475", + "composition": "Pd3Pm", + "cif_symmetrized": "data_PmPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PmPd3\n_chemical_formula_sum 'Pm1 Pd3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PmPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PmPd3\n_chemical_formula_sum 'Pm1 Pd3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Pm\nPd 1 3.0\nPd 1 3.0 2 60\nPd 1 3.0 2 60 3 -71", + "mbid": "mb-log-kvrh-03242", + "atom_sequences": "Pm Pd Pd Pd", + "atom_sequences_plusplus": "Pm Pd Pd Pd 4.19 4.19 4.19 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nPm\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Pm Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pm-3m\nPa (1b) [Co@]123[Co@]45[Co]673[Pa]389%10[Co]%11%121[Co]123[Co@]26[Co@]31[Co]19%12[Co@@]4%11[Co]458[Co]7%102[Co@@]314\nCo (3d) [Co@@]123[Co@]45[Pa]6783[Pa]39%104[Co]4%115[Co@@]51[Pa]1%12%132[Pa]2%1445[Co@@]41[Co]7%13([Co]63%11%122)[Co@]89[Co@]%10%144", + "composition": "Co3Pa", + "cif_symmetrized": "data_PaCo3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PaCo3\n_chemical_formula_sum 'Pa1 Co3'\n_cell_volume 55.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.5 0.5 0.5 1.0\n Co Co1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_PaCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaCo3\n_chemical_formula_sum 'Pa1 Co3'\n_cell_volume 55.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.0 1.0 0.0 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n Co Co2 1 0.5 0.5 1.0 1.0\n Co Co3 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Pa\nCo 1 4.7\nCo 2 2.7 1 73\nCo 3 2.7 2 60 1 -80", + "mbid": "mb-log-kvrh-03248", + "atom_sequences": "Pa Co Co Co", + "atom_sequences_plusplus": "Pa Co Co Co 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n89 89 89\nPa\n0.00 1.00 0.00\nCo\n0.50 0.00 0.50\nCo\n0.50 0.50 1.00\nCo\n1.00 0.50 0.50", + "slices": "Pa Co Co Co 0 3 - o - 0 3 - o o 0 3 - + - 0 3 - + o 0 2 - o - 0 2 - + - 0 2 o o - 0 2 o + - 0 1 - + - 0 1 - + o 0 1 o + - 0 1 o + o 1 2 o - - 1 2 o - o 1 2 o o - 1 2 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "Pnma\nYb (4c) [Pt]12[Pt]3[Si]452[Yb]2678[Pt@]91[Pt@@]1%10[Si]%1169[Pt@@]32[Pt@@]1%11[Pt@]17[Pt@]25[Pt@]34[Pt]%10[Si]8123\nSi (4c) [Yb]123[Pt]456[Pt]783[Yb]394[Pt]4%106[Pt]6%111[Pt]1%122[Si]5746[Pt]89%12[Yb]3%10%111\nPt (8d) [Pt]12[Si@]34[Yb]567[Yb]892[Yb]2%101[Pt]1%11%124[Pt]435[Yb]357[Pt]21([Si]8%10%11[Pt@]693)[Si@]%1245", + "composition": "Pt8Si4Yb4", + "cif_symmetrized": "data_YbSiPt2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.31\n_cell_length_b 6.93\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YbSiPt2\n_chemical_formula_sum 'Yb4 Si4 Pt8'\n_cell_volume 280.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.02 0.25 0.63 1.0\n Si Si1 4 0.12 0.75 0.87 1.0\n Pt Pt2 8 0.17 0.05 0.1 1.0\n", + "cif_p1": "data_YbSiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.31\n_cell_length_b 6.93\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSiPt2\n_chemical_formula_sum 'Yb4 Si4 Pt8'\n_cell_volume 280.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.48 0.75 0.13 1.0\n Yb Yb1 1 0.98 0.75 0.37 1.0\n Yb Yb2 1 0.02 0.25 0.63 1.0\n Yb Yb3 1 0.52 0.25 0.87 1.0\n Si Si4 1 0.88 0.25 0.13 1.0\n Si Si5 1 0.38 0.25 0.37 1.0\n Si Si6 1 0.62 0.75 0.63 1.0\n Si Si7 1 0.12 0.75 0.87 1.0\n Pt Pt8 1 0.17 0.05 0.1 1.0\n Pt Pt9 1 0.17 0.45 0.1 1.0\n Pt Pt10 1 0.67 0.05 0.4 1.0\n Pt Pt11 1 0.67 0.45 0.4 1.0\n Pt Pt12 1 0.33 0.55 0.6 1.0\n Pt Pt13 1 0.33 0.95 0.6 1.0\n Pt Pt14 1 0.83 0.55 0.9 1.0\n Pt Pt15 1 0.83 0.95 0.9 1.0\n", + "zmatrix": "Yb\nYb 1 3.9\nYb 1 5.6 2 113\nYb 3 3.9 1 67 2 0\nSi 2 3.8 1 72 4 63\nSi 4 3.0 3 49 1 -43\nSi 1 3.0 2 49 4 43\nSi 3 3.8 7 44 4 118\nPt 6 2.5 3 77 4 146\nPt 6 2.5 9 66 1 25\nPt 5 2.5 6 41 4 57\nPt 7 2.5 5 16 6 8\nPt 6 2.5 8 16 7 -8\nPt 8 2.5 7 41 13 -114\nPt 7 2.5 4 54 12 -98\nPt 7 2.5 15 66 2 -81", + "mbid": "mb-log-kvrh-03250", + "atom_sequences": "Yb Yb Yb Yb Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Yb Yb Yb Yb Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt 7.31 6.93 5.54 90 90 90", + "crystal_text_llm": "7.3 6.9 5.5\n90 90 90\nYb\n0.48 0.75 0.13\nYb\n0.98 0.75 0.37\nYb\n0.02 0.25 0.63\nYb\n0.52 0.25 0.87\nSi\n0.88 0.25 0.13\nSi\n0.38 0.25 0.37\nSi\n0.62 0.75 0.63\nSi\n0.12 0.75 0.87\nPt\n0.17 0.05 0.10\nPt\n0.17 0.45 0.10\nPt\n0.67 0.05 0.40\nPt\n0.67 0.45 0.40\nPt\n0.33 0.55 0.60\nPt\n0.33 0.95 0.60\nPt\n0.83 0.55 0.90\nPt\n0.83 0.95 0.90", + "slices": "Yb Yb Yb Yb Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt 0 9 o o o 0 12 o o - 0 12 o o o 0 8 o + o 0 13 o o - 0 13 o o o 0 7 o o - 0 14 o o - 0 11 o o o 0 15 o o - 0 6 o o - 0 6 o o o 0 10 o + o 1 14 o o - 1 14 o o o 1 11 o o o 1 15 o o - 1 15 o o o 1 10 o + o 1 6 o o o 1 9 + o o 1 12 + o o 1 8 + + o 1 7 + o - 1 7 + o o 1 13 + o o 2 10 - o o 2 15 - - o 2 11 - o o 2 4 - o o 2 4 - o + 2 14 - o o 2 8 o o o 2 8 o o + 2 13 o - o 2 12 o o o 2 9 o o o 2 9 o o + 2 5 o o o 3 13 o - o 3 8 o o + 3 12 o o o 3 5 o o o 3 5 o o + 3 9 o o + 3 10 o o o 3 10 o o + 3 15 o - o 3 11 o o o 3 11 o o + 3 4 o o + 3 14 o o o 4 15 o - - 4 10 o o o 4 14 o o - 4 11 o o o 4 8 + o o 4 9 + o o 5 8 o o o 5 13 o - o 5 9 o o o 5 12 o o o 5 10 o o o 5 11 o o o 6 12 o o o 6 13 o o o 6 11 o o o 6 14 o o o 6 10 o + o 6 15 o o o 7 14 - o o 7 15 - o o 7 12 o o o 7 9 o o + 7 13 o o o 7 8 o + + 8 15 - - - 8 13 o - - 8 13 o - o 8 9 o o o 9 14 - o - 9 12 o o - 9 12 o o o 10 13 o - o 10 15 o - - 10 15 o - o 10 11 o o o 11 12 o o o 11 14 o o - 11 14 o o o 12 13 o o o 14 15 o o o " + }, + { + "local_env": "Cmmm\nHf (1a) [Pd@@]123[Pd@]45[Pd]673[Hf]389%10[Pd]%11%122[Pd@@]21[Pd@]14[Pd]453[Pd@@]37[Pd]69%12[Pd@]5%11[Pd]821[Pd]%10435\nPd (1c) [Pd@@]123[Hf@]45[Pd]673[Pd]389%10[Pd]%11%122[Hf@]21[Pd]143[Pd]358[Hf@]47[Pd]6%10%12[Hf@]5%11[Pd]921[Pd@]345\nPd (2i) [Pd]1234[Pd]5678[Hf]9%101[Pd@]14[Pd@@]4%11[Pd@@]%123[Hf]325[Pd]269[Pd]573[Pd@]4%12[Pd@]35[Pd]8%102[Pd@]1%113\nPd (2j) [Pd]1234[Pd@]56[Pd@]73[Pd]389[Pd@]%102[Pd@]21[Pd]1%115[Pd]5%1243[Hf]38%10[Pd@]2%11[Pd]2%123[Pd@]61[Hf]7952", + "composition": "HfPd5", + "cif_symmetrized": "data_HfPd5\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.02\n_cell_length_b 11.84\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural HfPd5\n_chemical_formula_sum 'Hf2 Pd10'\n_cell_volume 192.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.17 0.5 1.0\n Pd Pd2 4 0.0 0.34 0.0 1.0\n Pd Pd3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_HfPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 6.25\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPd5\n_chemical_formula_sum 'Hf1 Pd5'\n_cell_volume 96.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.66 0.33 0.0 1.0\n Pd Pd2 1 0.34 0.67 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.17 0.33 0.5 1.0\n Pd Pd5 1 0.83 0.67 0.5 1.0\n", + "zmatrix": "Hf\nPd 1 2.8\nPd 2 2.9 1 89\nPd 2 2.8 1 61 3 125\nPd 4 2.8 1 60 2 72\nPd 5 2.8 3 60 2 71", + "mbid": "mb-log-kvrh-03259", + "atom_sequences": "Hf Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Hf Pd Pd Pd Pd Pd 4.02 6.25 4.04 90 90 108", + "crystal_text_llm": "4.0 6.3 4.0\n90 90 108\nHf\n0.00 0.00 0.00\nPd\n0.66 0.33 0.00\nPd\n0.34 0.67 0.00\nPd\n0.50 0.00 0.50\nPd\n0.17 0.33 0.50\nPd\n0.83 0.67 0.50", + "slices": "Hf Pd Pd Pd Pd Pd 0 2 - - o 0 2 o - o 0 4 o o - 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o o o 0 5 - - - 0 5 - - o 1 3 o o - 1 3 o o o 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 4 + o - 1 4 + o o 1 2 o o o 1 2 + o o 2 5 - o - 2 5 - o o 2 5 o o - 2 5 o o o 2 3 o + - 2 3 o + o 2 4 o o - 2 4 o o o 3 5 - - o 3 5 o - o 3 4 o o o 3 4 + o o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "P-62m\nCu (1a) [Al]12[Tm]34[Al]5[Tm]61[Al]1[Cu]7825[Al]3[Tm]1([Al]47)[Al]68\nCu (2d) [Tm]1234[Tm]567[Al]891[Tm]1%104[Tm]4%11%123[Al]325[Tm]2574[Tm]4681[Cu]9%1132[Al]%10%1254\nTm (3f) [Al]1[Cu]2[Al][Cu]345[Tm]672([Cu]1[Al]3)[Al]([Cu]6[Al]5)[Cu]7[Al]4\nAl (3g) [Al]12345[Cu]678[Tm]9%10%112[Cu]2%121[Tm]1369[Tm]367[Cu]795[Tm]521[Tm]1%11%12[Cu]24([Tm]8%103[Al]692)[Al]751", + "composition": "Al3Cu3Tm3", + "cif_symmetrized": "data_TmAlCu\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.0\n_cell_length_b 7.0\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TmAlCu\n_chemical_formula_sum 'Tm3 Al3 Cu3'\n_cell_volume 166.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 3 0.0 0.59 0.0 1.0\n Al Al1 3 0.0 0.24 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmAlCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0\n_cell_length_b 7.0\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAlCu\n_chemical_formula_sum 'Tm3 Al3 Cu3'\n_cell_volume 166.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.59 0.0 0.5 1.0\n Tm Tm1 1 1.0 0.59 0.5 1.0\n Tm Tm2 1 0.41 0.41 0.5 1.0\n Al Al3 1 0.24 0.0 0.0 1.0\n Al Al4 1 1.0 0.24 0.0 1.0\n Al Al5 1 0.76 0.76 0.0 1.0\n Cu Cu6 1 1.0 0.0 0.5 1.0\n Cu Cu7 1 0.33 0.67 0.0 1.0\n Cu Cu8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Tm\nTm 1 3.6\nTm 1 3.6 2 60\nAl 1 3.1 3 56 2 -130\nAl 2 3.1 1 56 4 -91\nAl 3 3.1 2 56 4 -92\nCu 5 2.6 1 59 2 104\nCu 6 2.7 3 58 4 87\nCu 5 2.7 6 30 4 0", + "mbid": "mb-log-kvrh-03264", + "atom_sequences": "Tm Tm Tm Al Al Al Cu Cu Cu", + "atom_sequences_plusplus": "Tm Tm Tm Al Al Al Cu Cu Cu 7.0 7.0 3.92 90 90 120", + "crystal_text_llm": "7.0 7.0 3.9\n90 90 120\nTm\n0.59 0.00 0.50\nTm\n1.00 0.59 0.50\nTm\n0.41 0.41 0.50\nAl\n0.24 0.00 0.00\nAl\n1.00 0.24 0.00\nAl\n0.76 0.76 0.00\nCu\n1.00 0.00 0.50\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00", + "slices": "Tm Tm Tm Al Al Al Cu Cu Cu 0 7 o - o 0 7 o - + 0 8 o o o 0 8 o o + 0 3 o o o 0 3 o o + 0 5 o - o 0 5 o - + 0 4 o o o 0 4 o o + 0 6 o o o 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 6 o + o 1 4 o o o 1 4 o o + 1 3 + + o 1 3 + + + 1 7 + o o 1 7 + o + 2 4 - o o 2 4 - o + 2 6 - o o 2 7 o o o 2 7 o o + 2 8 o o o 2 8 o o + 2 3 o o o 2 3 o o + 2 5 o o o 2 5 o o + 3 5 - - o 3 6 - o - 3 6 - o o 3 4 - o o 3 7 o - o 3 8 o o o 4 5 o - o 4 8 o o o 4 6 o o - 4 6 o o o 4 7 + o o 5 7 o o o 5 8 o o o 5 6 o + - 5 6 o + o " + }, + { + "local_env": "P-6m2\nY (1c) [Te][Y]([Te])([Te])([Te])([Te])[Te]\nTe (1f) [Te]1[Y@]23[Y@@]41[Y]3[Y]1[Y]2[Y]41", + "composition": "TeY", + "cif_symmetrized": "data_YTe\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural YTe\n_chemical_formula_sum 'Y1 Te1'\n_cell_volume 59.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.0 1.0\n Te Te1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_YTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTe\n_chemical_formula_sum 'Y1 Te1'\n_cell_volume 59.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.25 1.0\n Te Te1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Y\nTe 1 3.1", + "mbid": "mb-log-kvrh-03265", + "atom_sequences": "Y Te", + "atom_sequences_plusplus": "Y Te 4.11 4.11 4.06 90 90 120", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 120\nY\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", + "slices": "Y Te 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "R-3m\nY (2c) [Y]1234[Y]567[Y]82[Y]29[Y]%10%111[Co]1%123[Co]345[Co]457[Y]7%136[Y]89[Y]687[Y]72%10[Co]2%111[Y]1%1234[Co]5%136[Co]8721\nCo (2c) [Y]1234[Y]567[Y]891[Co]1%102[Y]2%11%124[Co]435[Y]3572[Co]268[Y]91%113[Co]%10%12452", + "composition": "Co2Y2", + "cif_symmetrized": "data_YCo\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 20.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural YCo\n_chemical_formula_sum 'Y6 Co6'\n_cell_volume 271.66\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 6 0.0 0.0 0.09 1.0\n Co Co1 6 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_YCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.21\n_cell_angle_alpha 105.74\n_cell_angle_beta 74.26\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCo\n_chemical_formula_sum 'Y2 Co2'\n_cell_volume 90.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.91 0.09 0.26 1.0\n Y Y1 1 0.09 0.91 0.74 1.0\n Co Co2 1 0.33 0.67 0.0 1.0\n Co Co3 1 0.67 0.33 1.0 1.0\n", + "zmatrix": "Y\nY 1 5.6\nCo 1 4.9 2 57\nCo 2 4.9 1 57 3 180", + "mbid": "mb-log-kvrh-03267", + "atom_sequences": "Y Y Co Co", + "atom_sequences_plusplus": "Y Y Co Co 3.91 3.91 7.21 105 74 120", + "crystal_text_llm": "3.9 3.9 7.2\n105 74 120\nY\n0.91 0.09 0.26\nY\n0.09 0.91 0.74\nCo\n0.33 0.67 0.00\nCo\n0.67 0.33 1.00", + "slices": "Y Y Co Co 0 2 o - o 0 2 + - o 0 2 + o o 0 3 o o - 0 3 o - - 0 3 + o - 1 2 - o + 1 2 o + + 1 2 o o + 1 3 - o o 1 3 - + o 1 3 o + o 2 3 - o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "P6_3/mmc\nY (2d) [Al]12[Al]3[Al]1[Y]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Y@@]34[Al]5[Y@@]61[Al]178[Al]9%106[Y@]62[Al]2%113[Al]3%124[Y@]51[Al]18%12[Al]962[Al]7%10%1131", + "composition": "Al6Y2", + "cif_symmetrized": "data_YAl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YAl3\n_chemical_formula_sum 'Y2 Al6'\n_cell_volume 157.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.33 0.67 0.75 1.0\n Al Al1 6 0.15 0.29 0.25 1.0\n", + "cif_p1": "data_YAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3\n_chemical_formula_sum 'Y2 Al6'\n_cell_volume 157.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.75 1.0\n Y Y1 1 0.67 0.33 0.25 1.0\n Al Al2 1 0.15 0.29 0.25 1.0\n Al Al3 1 0.71 0.85 0.25 1.0\n Al Al4 1 0.15 0.85 0.25 1.0\n Al Al5 1 0.85 0.71 0.75 1.0\n Al Al6 1 0.29 0.15 0.75 1.0\n Al Al7 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Y\nY 1 4.3\nAl 1 3.1 2 47\nAl 1 3.1 2 47 3 -103\nAl 1 3.1 3 70 4 75\nAl 4 2.8 2 62 1 62\nAl 3 2.8 2 62 1 -62\nAl 2 3.1 6 70 7 -75", + "mbid": "mb-log-kvrh-03270", + "atom_sequences": "Y Y Al Al Al Al Al Al", + "atom_sequences_plusplus": "Y Y Al Al Al Al Al Al 6.27 6.27 4.63 90 90 120", + "crystal_text_llm": "6.3 6.3 4.6\n90 90 120\nY\n0.33 0.67 0.75\nY\n0.67 0.33 0.25\nAl\n0.15 0.29 0.25\nAl\n0.71 0.85 0.25\nAl\n0.15 0.85 0.25\nAl\n0.85 0.71 0.75\nAl\n0.29 0.15 0.75\nAl\n0.85 0.15 0.75", + "slices": "Y Y Al Al Al Al Al Al 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 7 o + - 3 7 o + o 3 5 o o - 3 5 o o o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "Pm-3m\nAc (1a) [Ag]12[Ac@]34[Ag]5[Ac@]61[Ag@@]17[Ac@]85[Ag@@]53[Ac]39%101[Ag@@]14[Ac@@]42[Ag@@]63[Ac@@]27[Ag@@]94[Ac@@]51[Ag@]8%102\nAg (1b) [Ac]12345[Ag@]67[Ac]89%105[Ag@@]52[Ac]2%11%124[Ag@]41[Ac]1%137[Ag]7382[Ac@]26[Ag@@]3%10[Ac]95%117[Ag@]5%12[Ac]641[Ag@@]%132[Ac@@]356", + "composition": "AcAg", + "cif_symmetrized": "data_AcAg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AcAg\n_chemical_formula_sum 'Ac1 Ag1'\n_cell_volume 62.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_AcAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcAg\n_chemical_formula_sum 'Ac1 Ag1'\n_cell_volume 62.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ac\nAg 1 3.4", + "mbid": "mb-log-kvrh-03282", + "atom_sequences": "Ac Ag", + "atom_sequences_plusplus": "Ac Ag 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nAc\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50", + "slices": "Ac Ag 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nLa (1a) [Bi][La]([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])[Bi]\nBi (3c) [Bi]1[La]23[Bi][La]451[Bi][La]16([Bi]4)[Bi]5[La]([Bi]2)([Bi]3)([Bi]1)[Bi]6", + "composition": "Bi3La", + "cif_symmetrized": "data_LaBi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaBi3\n_chemical_formula_sum 'La1 Bi3'\n_cell_volume 126.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Bi Bi1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.03\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBi3\n_chemical_formula_sum 'La1 Bi3'\n_cell_volume 126.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 1.0 0.5 1.0\n Bi Bi2 1 1.0 0.5 0.5 1.0\n Bi Bi3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "La\nBi 1 6.2\nBi 2 3.6 1 73\nBi 2 3.6 3 60 1 80", + "mbid": "mb-log-kvrh-03290", + "atom_sequences": "La Bi Bi Bi", + "atom_sequences_plusplus": "La Bi Bi Bi 5.03 5.03 5.03 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLa\n0.00 0.00 0.00\nBi\n0.50 1.00 0.50\nBi\n1.00 0.50 0.50\nBi\n0.50 0.50 1.00", + "slices": "La Bi Bi Bi 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o + - 1 3 o + o 1 3 o o - 1 3 o o o 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nSm (2d) [Al]12[Al]3[Al]1[Sm]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Sm]3456[Sm]7892[Sm]2%10%111[Al]3[Sm]1362[Al]265[Al]547[Al]479[Al]98%11[Al]8%101[Al]2549[Al]3678", + "composition": "Al6Sm2", + "cif_symmetrized": "data_SmAl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmAl3\n_chemical_formula_sum 'Sm2 Al6'\n_cell_volume 164.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.33 0.67 0.75 1.0\n Al Al1 6 0.14 0.29 0.25 1.0\n", + "cif_p1": "data_SmAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl3\n_chemical_formula_sum 'Sm2 Al6'\n_cell_volume 164.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.67 0.33 0.25 1.0\n Sm Sm1 1 0.33 0.67 0.75 1.0\n Al Al2 1 0.86 0.14 0.75 1.0\n Al Al3 1 0.14 0.29 0.25 1.0\n Al Al4 1 0.71 0.86 0.25 1.0\n Al Al5 1 0.14 0.86 0.25 1.0\n Al Al6 1 0.86 0.71 0.75 1.0\n Al Al7 1 0.29 0.14 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 4.4\nAl 1 3.1 2 100\nAl 2 3.1 1 47 3 -127\nAl 2 3.1 1 47 4 -105\nAl 2 3.1 4 71 5 76\nAl 5 2.8 1 62 2 64\nAl 4 2.8 1 62 2 -64", + "mbid": "mb-log-kvrh-03295", + "atom_sequences": "Sm Sm Al Al Al Al Al Al", + "atom_sequences_plusplus": "Sm Sm Al Al Al Al Al Al 6.41 6.41 4.62 90 90 120", + "crystal_text_llm": "6.4 6.4 4.6\n90 90 119\nSm\n0.67 0.33 0.25\nSm\n0.33 0.67 0.75\nAl\n0.86 0.14 0.75\nAl\n0.14 0.29 0.25\nAl\n0.71 0.86 0.25\nAl\n0.14 0.86 0.25\nAl\n0.86 0.71 0.75\nAl\n0.29 0.14 0.75", + "slices": "Sm Sm Al Al Al Al Al Al 0 7 o o - 0 7 o o o 0 3 o o o 0 3 + o o 0 5 o - o 0 5 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 2 o o o 0 6 o o - 0 6 o o o 1 3 o o o 1 3 o o + 1 2 - o o 1 2 o + o 1 5 o o o 1 5 o o + 1 7 o + o 1 7 o o o 1 6 - o o 1 6 o o o 1 4 o o o 1 4 o o + 2 4 o - o 2 4 o - + 2 6 o - o 2 3 + o o 2 3 + o + 2 7 + o o 3 4 - - o 3 7 o o - 3 7 o o o 3 5 o - o 4 6 o o - 4 6 o o o 4 5 + o o 5 6 - o - 5 6 - o o 5 7 o + - 5 7 o + o 6 7 + + o " + }, + { + "local_env": "Pm-3m\nCa (1a) [Pd][Ca][Pd][Ca][Pd][Ca][Pd]1[Ca][Pd]2[Ca][Pd]([Ca]1)[Ca]2.[Pd].[Pd]\nPd (1b) [Pd][Ca][Pd]([Ca][Pd]1[Ca][Pd][Ca]1)[Ca][Pd]1[Ca][Pd]([Ca]1)[Ca][Pd]", + "composition": "CaPd", + "cif_symmetrized": "data_CaPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaPd\n_chemical_formula_sum 'Ca1 Pd1'\n_cell_volume 43.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CaPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPd\n_chemical_formula_sum 'Ca1 Pd1'\n_cell_volume 43.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nPd 1 3.1", + "mbid": "mb-log-kvrh-03307", + "atom_sequences": "Ca Pd", + "atom_sequences_plusplus": "Ca Pd 3.53 3.53 3.53 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nCa\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", + "slices": "Ca Pd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-6m2\nW (1a) [C][W]([C])([C])([C])([C])[C]\nC (1f) [W]12[W]3[W@@]45[W@@]62[W@@]21[W@@]34[C@]562", + "composition": "CW", + "cif_symmetrized": "data_WC\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 21.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n C C1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 21.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.0 0.0 0.0 1.0\n C C0 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "W\nC 1 2.2", + "mbid": "mb-log-kvrh-03308", + "atom_sequences": "W C", + "atom_sequences_plusplus": "W C 2.93 2.93 2.85 90 90 120", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 120\nW\n0.00 0.00 0.00\nC\n0.67 0.33 0.50", + "slices": "W C 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "Pm-3m\nY (1a) [Hg]12[Y@]34[Hg]5[Y@@]61[Hg@@]17[Y@]85[Hg@@]53[Y]39%101[Hg@@]14[Y@@]42[Hg@@]63[Y@@]27[Hg@@]94[Y@]51[Hg@]8%102\nHg (1b) [Y@]123[Hg@]45[Y]6783[Hg@@]31[Y]19%10%11[Y]%12%13%143[Hg@@]32[Y]2%15%164[Y]4%1756[Hg@]71[Y]15%11([Y]%1232([Hg@@]%16%171)[Hg@]%10%145)[Hg]89%13%154", + "composition": "HgY", + "cif_symmetrized": "data_YHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YHg\n_chemical_formula_sum 'Y1 Hg1'\n_cell_volume 52.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHg\n_chemical_formula_sum 'Y1 Hg1'\n_cell_volume 52.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nHg 1 3.2", + "mbid": "mb-log-kvrh-03309", + "atom_sequences": "Y Hg", + "atom_sequences_plusplus": "Y Hg 3.73 3.73 3.73 90 90 90", + "crystal_text_llm": "3.7 3.7 3.7\n90 90 90\nY\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50", + "slices": "Y Hg 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-6m2\nS (1b) [Ti@@]123[Ti@@]45[Ti@@]62S2734[Ti@@]31[Ti@@]52[Ti@@]673\nTi (1e) [S][Ti]([S])([S])([S])([S])[S]", + "composition": "STi", + "cif_symmetrized": "data_TiS\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti1 S1'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.0 1.0\n S S1 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti1 S1'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 1.0 0.0 1.0\n S S1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ti\nS 1 2.5", + "mbid": "mb-log-kvrh-03318", + "atom_sequences": "Ti S", + "atom_sequences_plusplus": "Ti S 3.27 3.27 3.22 90 90 120", + "crystal_text_llm": "3.3 3.3 3.2\n90 90 120\nTi\n1.00 1.00 0.00\nS\n0.33 0.67 0.50", + "slices": "Ti S 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 1 + + - 0 1 + + o " + }, + { + "local_env": "Pm-3m\nZr (1a) [Co]12[Zr@]34[Co@]56[Zr@]72[Co@@]28[Zr@@]91[Co@@]14[Zr]4%1062[Co@@]23[Zr@]35[Co@@]7%10[Zr@]58[Co@@]94[Zr@@]12[Co]35\nCo (1b) [Co@]123[Zr]4567[Zr]89%101[Zr]1%11%123[Zr]3%1324[Co]2581[Zr]1458[Co@]63[Zr]365[Co@@]%12%13[Zr@]53[Co@@]%10%11[Zr]24([Co@@]791)[Co@]865", + "composition": "CoZr", + "cif_symmetrized": "data_ZrCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrCo\n_chemical_formula_sum 'Zr1 Co1'\n_cell_volume 32.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ZrCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCo\n_chemical_formula_sum 'Zr1 Co1'\n_cell_volume 32.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Zr\nCo 1 2.8", + "mbid": "mb-log-kvrh-03320", + "atom_sequences": "Zr Co", + "atom_sequences_plusplus": "Zr Co 3.19 3.19 3.19 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nZr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "Zr Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nTm (2c) [Tm]1234[Tm]567[Tm]891[Tm]1%1045[Tm]45%11[Tm@@]%122[Tm@]34[Tm@@]27[Tm@@]36[Tm@]48[Tm@@]9%12[Tm]154[Tm]%10%1123", + "composition": "Tm2", + "cif_symmetrized": "data_Tm\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm2\n_cell_volume 60.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm2\n_cell_volume 60.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.33 0.67 0.25 1.0\n Tm Tm1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Tm\nTm 1 3.4", + "mbid": "mb-log-kvrh-03336", + "atom_sequences": "Tm Tm", + "atom_sequences_plusplus": "Tm Tm 3.56 3.56 5.51 90 90 120", + "crystal_text_llm": "3.6 3.6 5.5\n90 90 119\nTm\n0.33 0.67 0.25\nTm\n0.67 0.33 0.75", + "slices": "Tm Tm 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [Ti]1234[Zn]56[Ti]7892[Zn]21[Ti]1%10%113[Ti]3%1282[Zn]2891[Ti]1945[Ti]4672[Zn]29[Ti]5%1181[Zn]%103[Ti]%12425\nTi (2e) [Zn]12[Ti@]34[Zn]5[Ti]6781[Zn]1[Ti@]95[Ti@]53[Ti@@]34[Ti@@]42[Zn]6[Ti@@]21[Ti]795[Ti]8342", + "composition": "Ti2Zn", + "cif_symmetrized": "data_Ti2Zn\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Zn\n_chemical_formula_sum 'Ti4 Zn2'\n_cell_volume 97.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 5.81\n_cell_angle_alpha 105.0\n_cell_angle_beta 105.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Zn\n_chemical_formula_sum 'Ti2 Zn1'\n_cell_volume 48.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.66 0.66 0.33 1.0\n Ti Ti1 1 0.34 0.34 0.67 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nZn 1 2.8 2 81", + "mbid": "mb-log-kvrh-03343", + "atom_sequences": "Ti Ti Zn", + "atom_sequences_plusplus": "Ti Ti Zn 3.01 3.01 5.81 105 105 90", + "crystal_text_llm": "3.0 3.0 5.8\n104 104 90\nTi\n0.66 0.66 0.33\nTi\n0.34 0.34 0.67\nZn\n0.00 0.00 0.00", + "slices": "Ti Ti Zn 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Pr]456[Pr]781[Cd@@]14[Pr@]49[Cd@]%108[Pr]8%11%122[Pr]2%13%143[Cd@]35[Pr]5%15%16%14[Cd]6782[Pr]%10%12%15([Cd@@]%11%135)[Cd@]9%16[Pr@@]143\nPr (1b) [Cd]12[Pr@]34[Cd]5[Pr@@]67[Cd@]84[Pr@@]41[Cd@]16[Pr]69%108[Cd@]83[Pr@@]32[Cd@]46[Pr@@]21[Cd@]93[Pr@@]58[Cd@@]7%102", + "composition": "CdPr", + "cif_symmetrized": "data_PrCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrCd\n_chemical_formula_sum 'Pr1 Cd1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrCd\n_chemical_formula_sum 'Pr1 Cd1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nCd 1 3.4", + "mbid": "mb-log-kvrh-03357", + "atom_sequences": "Pr Cd", + "atom_sequences_plusplus": "Pr Cd 3.89 3.89 3.89 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Pr Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nPd (1a) [Pd]12345[Tm]6789[Tm]%10%11%122[Pd@@]27[Tm]7%131[Tm@]12[Pd@@]28[Tm]8%1436[Pd@@]9%10[Tm]36%128[Tm]895([Tm]42([Pd@]718)[Pd@@]%1469)[Pd@@]%11%133\nTm (1b) [Pd]12[Tm@]34[Pd]5[Tm@]61[Pd@]17[Tm@@]85[Pd@]53[Tm]39%101[Pd@]14[Tm@@]42[Pd@]63[Tm@@]27[Pd@]94[Tm@@]51[Pd@@]8%102", + "composition": "PdTm", + "cif_symmetrized": "data_TmPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmPd\n_chemical_formula_sum 'Tm1 Pd1'\n_cell_volume 41.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TmPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmPd\n_chemical_formula_sum 'Tm1 Pd1'\n_cell_volume 41.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tm\nPd 1 3.0", + "mbid": "mb-log-kvrh-03360", + "atom_sequences": "Tm Pd", + "atom_sequences_plusplus": "Tm Pd 3.47 3.47 3.47 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nTm\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00", + "slices": "Tm Pd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nPt (2a) [Pt@]123[Zn@]45[Zn]673[Pt@@]38[Zn@@]91[Zn]1%102[Pt@@]24[Zn]4%115[Pt]5%1261[Zn]139[Zn]%1025[Pt@@]%111[Zn]784%12\nZn (2d) [Zn]12345[Pt]678[Pt]9%104[Zn@]48[Pt]8%111[Pt]124[Zn@]29[Pt@]41[Pt]138[Zn@]7%11[Pt]356[Zn@@]41[Pt@@]%1023", + "composition": "Pt2Zn2", + "cif_symmetrized": "data_ZnPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZnPt\n_chemical_formula_sum 'Zn1 Pt1'\n_cell_volume 29.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPt\n_chemical_formula_sum 'Zn2 Pt2'\n_cell_volume 58.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nZn 1 2.9\nPt 1 2.7 2 58\nPt 1 2.7 2 58 3 -78", + "mbid": "mb-log-kvrh-03364", + "atom_sequences": "Zn Zn Pt Pt", + "atom_sequences_plusplus": "Zn Zn Pt Pt 3.55 4.07 4.07 90 90 90", + "crystal_text_llm": "3.5 4.1 4.1\n90 90 90\nZn\n0.50 0.50 0.00\nZn\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00", + "slices": "Pt Zn 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Immm\nTa (1a) [Pd]1234[Pd]567[Ta@@]83[Pd@]39[Pd@@]%102[Pd]2%111[Ta]1%1245[Pd]43%10[Ta@]3%11[Pd@@]62[Pd@]27[Pd]891[Pd]%12432\nPd (2i) [Pd]1234[Ta@@]56[Pd@]71[Pd@]18[Pd@@]96[Pd@@]65[Pd@@]52[Ta]2%103[Pd]3%11%124[Ta]712[Pd]1%10%11[Ta]653[Ta]89%121", + "composition": "Pd2Ta", + "cif_symmetrized": "data_TaPd2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.91\n_cell_length_b 3.87\n_cell_length_c 8.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural TaPd2\n_chemical_formula_sum 'Ta2 Pd4'\n_cell_volume 95.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_TaPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 3.87\n_cell_length_c 4.9\n_cell_angle_alpha 113.27\n_cell_angle_beta 107.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPd2\n_chemical_formula_sum 'Ta1 Pd2'\n_cell_volume 47.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.34 0.34 0.67 1.0\n Pd Pd1 1 0.66 0.66 0.33 1.0\n", + "zmatrix": "Ta\nPd 1 2.9\nPd 1 2.8 2 60", + "mbid": "mb-log-kvrh-03380", + "atom_sequences": "Ta Pd Pd", + "atom_sequences_plusplus": "Ta Pd Pd 2.91 3.87 4.9 113 107 90", + "crystal_text_llm": "2.9 3.9 4.9\n113 107 90\nTa\n0.00 0.00 0.00\nPd\n0.34 0.34 0.67\nPd\n0.66 0.66 0.33", + "slices": "Ta Pd Pd 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + 1 1 + o o 2 2 + o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Ga]1=[Ga][Ga]2[Sr][Ga]1[Ga]=[Ga]2.[Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Sr][Ga]1[Sr][Ga]2[Ga]1[Ga]([Sr]2)[Sr].[Sr].[Sr]", + "composition": "Ga2Sr", + "cif_symmetrized": "data_SrGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrGa2\n_chemical_formula_sum 'Sr1 Ga2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGa2\n_chemical_formula_sum 'Sr1 Ga2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sr\nGa 1 3.5\nGa 2 2.5 1 69", + "mbid": "mb-log-kvrh-03381", + "atom_sequences": "Sr Ga Ga", + "atom_sequences_plusplus": "Sr Ga Ga 4.36 4.36 4.82 90 90 120", + "crystal_text_llm": "4.4 4.4 4.8\n90 90 119\nSr\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Sr Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P4/mmm\nPd (1a) [PdH4]\nH (1c) [Li][Pd]1[Pd][Pd][Pd]1.[LiH]\nLi (1d) [H].[LiH]", + "composition": "HLiPd", + "cif_symmetrized": "data_LiHPd\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.81\n_cell_length_b 2.81\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural LiHPd\n_chemical_formula_sum 'Li1 H1 Pd1'\n_cell_volume 30.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n H H2 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_LiHPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81\n_cell_length_b 2.81\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHPd\n_chemical_formula_sum 'Li1 H1 Pd1'\n_cell_volume 30.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n H H1 1 0.5 0.5 0.0 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nH 1 2.0\nPd 2 2.0 1 90", + "mbid": "mb-log-kvrh-03382", + "atom_sequences": "Li H Pd", + "atom_sequences_plusplus": "Li H Pd 2.81 2.81 3.92 90 90 90", + "crystal_text_llm": "2.8 2.8 3.9\n90 90 90\nLi\n0.50 0.50 0.50\nH\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", + "slices": "Li H Pd 0 1 o o o 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "I4/mmm\nCa (1a) [N][Ca][N].N#N.N#N.N#N.N#N\nN (2e) N#N", + "composition": "CaN2", + "cif_symmetrized": "data_CaN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural CaN2\n_chemical_formula_sum 'Ca2 N4'\n_cell_volume 78.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n N N1 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_CaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.93\n_cell_angle_alpha 117.43\n_cell_angle_beta 117.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaN2\n_chemical_formula_sum 'Ca1 N2'\n_cell_volume 39.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N1 1 0.61 0.61 0.21 1.0\n N N2 1 0.39 0.39 0.79 1.0\n", + "zmatrix": "Ca\nN 1 2.6\nN 1 2.4 2 76", + "mbid": "mb-log-kvrh-03383", + "atom_sequences": "Ca N N", + "atom_sequences_plusplus": "Ca N N 3.62 3.62 3.93 117 117 90", + "crystal_text_llm": "3.6 3.6 3.9\n117 117 90\nCa\n0.00 0.00 0.00\nN\n0.61 0.61 0.21\nN\n0.39 0.39 0.79", + "slices": "Ca N N 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "I4/mmm\nSc (1a) [Cu]1[Cu]2[Cu]34[Cu][Cu]5[Cu]61[Cu]1[Sc]725([Cu]6[Cu]37)[Cu]41\nCu (2e) [Cu]12[Sc@]34[Cu]5[Cu]6782[Sc]291[Cu@@]1%10[Sc@]2([Cu]36)[Sc@@]%10([Cu]47)[Sc]5891", + "composition": "Cu2Sc", + "cif_symmetrized": "data_ScCu2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 8.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ScCu2\n_chemical_formula_sum 'Sc2 Cu4'\n_cell_volume 91.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_ScCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 4.8\n_cell_angle_alpha 110.14\n_cell_angle_beta 110.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCu2\n_chemical_formula_sum 'Sc1 Cu2'\n_cell_volume 45.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.67 0.67 0.34 1.0\n Cu Cu2 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Sc\nCu 1 2.7\nCu 2 2.7 1 61", + "mbid": "mb-log-kvrh-03387", + "atom_sequences": "Sc Cu Cu", + "atom_sequences_plusplus": "Sc Cu Cu 3.3 3.3 4.8 110 110 90", + "crystal_text_llm": "3.3 3.3 4.8\n110 110 90\nSc\n0.00 0.00 0.00\nCu\n0.67 0.67 0.34\nCu\n0.33 0.33 0.66", + "slices": "Sc Cu Cu 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "R-3m\nCa (1a) [Ge][Ge]([Ge][Ca][Ge][Ge]([Ge])[Ge])[Ge]\nGe (2c) [Ca][Ge][Ge@@]12[Ca][Ge]2[Ca][Ge]1[Ca]", + "composition": "CaGe2", + "cif_symmetrized": "data_CaGe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 15.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CaGe2\n_chemical_formula_sum 'Ca3 Ge6'\n_cell_volume 220.02\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n Ge Ge1 6 0.0 0.0 0.2 1.0\n", + "cif_p1": "data_CaGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.75\n_cell_angle_alpha 69.59\n_cell_angle_beta 69.59\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGe2\n_chemical_formula_sum 'Ca1 Ge2'\n_cell_volume 73.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.8 0.8 0.61 1.0\n Ge Ge2 1 0.2 0.2 0.39 1.0\n", + "zmatrix": "Ca\nGe 1 7.6\nGe 1 3.1 2 17", + "mbid": "mb-log-kvrh-03388", + "atom_sequences": "Ca Ge Ge", + "atom_sequences_plusplus": "Ca Ge Ge 4.01 4.01 5.75 69 69 60", + "crystal_text_llm": "4.0 4.0 5.8\n69 69 60\nCa\n0.00 0.00 0.00\nGe\n0.80 0.80 0.61\nGe\n0.20 0.20 0.39", + "slices": "Ca Ge Ge 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o " + }, + { + "local_env": "I4/mmm\nAl (1a) [Al]123[Tc]456[Tc]7891[Tc]1%10%112[Tc]2%1234[Al]3491[Tc]19%136[Al]57[Tc]5831[Tc]13%11[Al]%102[Tc]%12491[Al]%1353\nTc (2e) [Al]1[Tc@]23[Al][Tc@]45[Tc]673[Tc]382[Tc@@]21[Al]1[Tc]9%1068[Tc]632[Tc]479[Tc@]16[Al]5%10", + "composition": "AlTc2", + "cif_symmetrized": "data_AlTc2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 9.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural AlTc2\n_chemical_formula_sum 'Al2 Tc4'\n_cell_volume 85.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.0 1.0\n Tc Tc1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_AlTc2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 5.22\n_cell_angle_alpha 106.65\n_cell_angle_beta 106.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTc2\n_chemical_formula_sum 'Al1 Tc2'\n_cell_volume 42.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.67 0.67 0.34 1.0\n Tc Tc2 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "Al\nTc 1 2.7\nTc 2 2.6 1 74", + "mbid": "mb-log-kvrh-03395", + "atom_sequences": "Al Tc Tc", + "atom_sequences_plusplus": "Al Tc Tc 2.99 2.99 5.22 106 106 90", + "crystal_text_llm": "3.0 3.0 5.2\n106 106 90\nAl\n0.00 0.00 0.00\nTc\n0.67 0.67 0.34\nTc\n0.33 0.33 0.66", + "slices": "Al Tc Tc 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "Immm\nMo (1a) [Pt@@]123[Pt@]45[Pt@]61[Mo]178[Pt]9%102[Pt]2%113[Mo]3%124[Pt]4%135[Pt]61([Mo]8%10234)[Pt@]1%13[Pt@@]79[Pt@]%11%121\nPt (2i) [Pt]1234[Pt@@]56[Mo]783[Pt]39%104[Mo]4%112[Pt@]21[Mo@@]15[Pt@@]56[Mo]689[Pt]734[Mo@@]3%11[Pt@]21[Pt]%10563", + "composition": "MoPt2", + "cif_symmetrized": "data_MoPt2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.77\n_cell_length_b 4.0\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural MoPt2\n_chemical_formula_sum 'Mo2 Pt4'\n_cell_volume 92.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.0 0.0 0.0 1.0\n Pt Pt1 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_MoPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 4.0\n_cell_length_c 4.85\n_cell_angle_alpha 114.38\n_cell_angle_beta 106.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPt2\n_chemical_formula_sum 'Mo1 Pt2'\n_cell_volume 46.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.66 0.66 0.33 1.0\n Pt Pt2 1 0.34 0.34 0.67 1.0\n", + "zmatrix": "Mo\nPt 1 2.8\nPt 1 2.8 2 61", + "mbid": "mb-log-kvrh-03402", + "atom_sequences": "Mo Pt Pt", + "atom_sequences_plusplus": "Mo Pt Pt 2.77 4.0 4.85 114 106 90", + "crystal_text_llm": "2.8 4.0 4.8\n114 106 90\nMo\n0.00 0.00 0.00\nPt\n0.66 0.66 0.33\nPt\n0.34 0.34 0.67", + "slices": "Mo Pt Pt 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 0 + o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [N][Sr][N].N#N.N#N.N#N.N#N\nN (2e) N#N", + "composition": "N2Sr", + "cif_symmetrized": "data_SrN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural SrN2\n_chemical_formula_sum 'Sr2 N4'\n_cell_volume 93.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n N N1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_SrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.17\n_cell_angle_alpha 117.64\n_cell_angle_beta 117.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrN2\n_chemical_formula_sum 'Sr1 N2'\n_cell_volume 46.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n N N1 1 0.4 0.4 0.8 1.0\n N N2 1 0.6 0.6 0.2 1.0\n", + "zmatrix": "Sr\nN 1 2.5\nN 1 2.8 2 77", + "mbid": "mb-log-kvrh-03404", + "atom_sequences": "Sr N N", + "atom_sequences_plusplus": "Sr N N 3.86 3.86 4.17 117 117 90", + "crystal_text_llm": "3.9 3.9 4.2\n117 117 90\nSr\n0.00 0.00 0.00\nN\n0.40 0.40 0.80\nN\n0.60 0.60 0.20", + "slices": "Sr N N 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nSc (1a) [Ir@]123[Ir@]45[Ir@]63[Ir]378[Ir@@]92[Ir@]21[Ir@]14[Ir]4%105[Ir]567[Sc]6784[Ir]421[Ir]396[Ir]%10574\nB (1b) [Ir][B]1([Ir])[Ir][Ir][Ir][Ir]1\nIr (3c) [B][Ir][B]", + "composition": "BIr3Sc", + "cif_symmetrized": "data_ScBIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScBIr3\n_chemical_formula_sum 'Sc1 B1 Ir3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Ir Ir2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScBIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBIr3\n_chemical_formula_sum 'Sc1 B1 Ir3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Ir Ir3 1 0.5 0.0 0.5 1.0\n Ir Ir4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sc\nB 1 3.6\nIr 2 2.1 1 55\nIr 2 2.1 3 90 1 45\nIr 2 2.1 3 90 1 -45", + "mbid": "mb-log-kvrh-03413", + "atom_sequences": "Sc B Ir Ir Ir", + "atom_sequences_plusplus": "Sc B Ir Ir Ir 4.15 4.15 4.15 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Sc B Ir Ir Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nU (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@@]92[Rh@@]21[Rh@@]14[Rh]4%105[Rh]567[U]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh]1234[U@]56[Rh]783[Rh]39%104[Rh]4%11%12[U@]%131[Rh@]12[Rh@]27[U]3%111[Rh]1%10%12[Rh@@]6([Rh@@]54%13)[U]8921", + "composition": "Rh3U", + "cif_symmetrized": "data_URh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural URh3\n_chemical_formula_sum 'U1 Rh3'\n_cell_volume 65.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_URh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural URh3\n_chemical_formula_sum 'U1 Rh3'\n_cell_volume 65.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "U\nRh 1 2.9\nRh 2 2.9 1 60\nRh 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-03416", + "atom_sequences": "U Rh Rh Rh", + "atom_sequences_plusplus": "U Rh Rh Rh 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nU\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "U Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "R-3m\nEr (1a) [Te][Er]([Te])([Te])([Te])([Te])[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Er][Te][Er].[Er].[Tl].[Tl].[Tl]", + "composition": "ErTe2Tl", + "cif_symmetrized": "data_ErTlTe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 24.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural ErTlTe2\n_chemical_formula_sum 'Er3 Tl3 Te6'\n_cell_volume 419.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.0 0.0 1.0\n Tl Tl1 3 -0.0 -0.0 0.5 1.0\n Te Te2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_ErTlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.59\n_cell_angle_alpha 75.01\n_cell_angle_beta 75.01\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErTlTe2\n_chemical_formula_sum 'Er1 Tl1 Te2'\n_cell_volume 139.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Te Te2 1 0.74 0.74 0.79 1.0\n Te Te3 1 0.26 0.26 0.21 1.0\n", + "zmatrix": "Er\nTl 1 6.6\nTe 2 3.5 1 176\nTe 1 3.1 2 5 3 180", + "mbid": "mb-log-kvrh-03421", + "atom_sequences": "Er Tl Te Te", + "atom_sequences_plusplus": "Er Tl Te Te 4.44 4.44 8.59 75 75 60", + "crystal_text_llm": "4.4 4.4 8.6\n75 75 60\nEr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nTe\n0.74 0.74 0.79\nTe\n0.26 0.26 0.21", + "slices": "Er Tl Te Te 0 2 - - - 0 2 o - - 0 2 - o - 0 3 o - o 0 3 - o o 0 3 o o o 1 3 o o o 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Cmcm\nAu (2c) [Au]123[Tm]456[Tm]781[Tm]192[Tm]234[Au]34%101[Tm]1%115[Au]673[Tm]841[Tm]92%10%11\nTm (2c) [Au][Tm]123([Au]4[Tm]5[Au]1[Au]45)[Au]1[Au]43[Au]2[Tm]14", + "composition": "Au2Tm2", + "cif_symmetrized": "data_TmAu\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.65\n_cell_length_b 10.95\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmAu\n_chemical_formula_sum 'Tm4 Au4'\n_cell_volume 185.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.14 0.75 1.0\n Au Au1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_TmAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 4.64\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAu\n_chemical_formula_sum 'Tm2 Au2'\n_cell_volume 92.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.86 0.75 0.72 1.0\n Tm Tm1 1 0.14 0.25 0.28 1.0\n Au Au2 1 0.59 0.75 0.18 1.0\n Au Au3 1 0.41 0.25 0.82 1.0\n", + "zmatrix": "Tm\nTm 1 3.8\nAu 1 3.0 2 51\nAu 2 3.0 1 51 3 180", + "mbid": "mb-log-kvrh-03423", + "atom_sequences": "Tm Tm Au Au", + "atom_sequences_plusplus": "Tm Tm Au Au 3.65 4.64 5.77 90 108 90", + "crystal_text_llm": "3.6 4.6 5.8\n90 108 90\nTm\n0.86 0.75 0.72\nTm\n0.14 0.25 0.28\nAu\n0.59 0.75 0.18\nAu\n0.41 0.25 0.82", + "slices": "Tm Tm Au Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 o o - 1 3 o o o 2 3 o o - 2 3 o + - " + }, + { + "local_env": "Cmcm\nNi (2c) [Sm]123[Sm]456[Sm]783[Sm]392[Sm]2%101[Sm]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Sm]89%1254\nSm (2c) [Sm]12[Sm]3[Ni]42[Sm]2[Sm]4[Ni]4[Ni]5[Ni]1[Sm]1645[Ni]3[Ni]1[Ni]26", + "composition": "Ni2Sm2", + "cif_symmetrized": "data_SmNi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.76\n_cell_length_b 10.43\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SmNi\n_chemical_formula_sum 'Sm4 Ni4'\n_cell_volume 168.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.14 0.75 1.0\n Ni Ni1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_SmNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 4.3\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.19\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmNi\n_chemical_formula_sum 'Sm2 Ni2'\n_cell_volume 84.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.14 0.75 0.72 1.0\n Sm Sm1 1 0.86 0.25 0.28 1.0\n Ni Ni2 1 0.43 0.75 0.15 1.0\n Ni Ni3 1 0.57 0.25 0.85 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nNi 2 2.9 1 53\nNi 1 2.9 2 53 3 180", + "mbid": "mb-log-kvrh-03424", + "atom_sequences": "Sm Sm Ni Ni", + "atom_sequences_plusplus": "Sm Sm Ni Ni 3.76 4.3 5.54 90 70 90", + "crystal_text_llm": "3.8 4.3 5.5\n90 70 90\nSm\n0.14 0.75 0.72\nSm\n0.86 0.25 0.28\nNi\n0.43 0.75 0.15\nNi\n0.57 0.25 0.85", + "slices": "Sm Sm Ni Ni 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "R-3m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nSc (1b) [S][Sc]([S])([S])([S])([S])[S]\nS (2c) [Li]S([Sc])([Sc])([Sc])([Li])[Li]", + "composition": "LiS2Sc", + "cif_symmetrized": "data_LiScS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 18.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiScS2\n_chemical_formula_sum 'Li3 Sc3 S6'\n_cell_volume 215.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.0 1.0\n Sc Sc1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiScS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 6.44\n_cell_angle_alpha 73.36\n_cell_angle_beta 73.36\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScS2\n_chemical_formula_sum 'Li1 Sc1 S2'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n S S2 1 0.25 0.25 0.26 1.0\n S S3 1 0.75 0.75 0.74 1.0\n", + "zmatrix": "Li\nSc 1 5.2\nS 2 2.6 1 1\nS 2 2.6 3 180 1 98", + "mbid": "mb-log-kvrh-03435", + "atom_sequences": "Li Sc S S", + "atom_sequences_plusplus": "Li Sc S S 3.69 3.69 6.44 73 73 60", + "crystal_text_llm": "3.7 3.7 6.4\n73 73 59\nLi\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nS\n0.25 0.25 0.26\nS\n0.75 0.75 0.74", + "slices": "Li Sc S S 0 3 - - - 0 3 o - - 0 3 - o - 0 2 o - o 0 2 - o o 0 2 o o o 1 2 o o o 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o o " + }, + { + "local_env": "Cmcm\nZn (2c) [Ca]1[Zn]234[Ca][Zn]561[Zn]4([Ca]2)([Ca]3)([Ca]5)[Ca]6.[Ca]\nCa (2c) [Zn]1[Zn][Ca][Zn]2([Ca][Zn]1)[Ca][Zn]1[Ca][Zn]([Ca]2)[Zn]1", + "composition": "Ca2Zn2", + "cif_symmetrized": "data_CaZn\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.32\n_cell_length_b 11.43\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CaZn\n_chemical_formula_sum 'Ca4 Zn4'\n_cell_volume 214.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.15 0.25 1.0\n Zn Zn1 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_CaZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.34\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn\n_chemical_formula_sum 'Ca2 Zn2'\n_cell_volume 107.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.85 0.25 0.71 1.0\n Ca Ca1 1 0.15 0.75 0.29 1.0\n Zn Zn2 1 0.57 0.25 0.13 1.0\n Zn Zn3 1 0.43 0.75 0.87 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nZn 2 3.2 1 55\nZn 1 3.2 2 55 3 180", + "mbid": "mb-log-kvrh-03438", + "atom_sequences": "Ca Ca Zn Zn", + "atom_sequences_plusplus": "Ca Ca Zn Zn 4.32 4.34 6.11 90 110 90", + "crystal_text_llm": "4.3 4.3 6.1\n90 110 90\nCa\n0.85 0.25 0.71\nCa\n0.15 0.75 0.29\nZn\n0.57 0.25 0.13\nZn\n0.43 0.75 0.87", + "slices": "Ca Ca Zn Zn 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o - 1 3 o o - 1 3 o o o 2 3 o - - 2 3 o o - " + }, + { + "local_env": "P6_3/mmc\nN (2b) [B]N([B])[B]\nB (2c) [N]B([N])[N]", + "composition": "B2N2", + "cif_symmetrized": "data_BN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 45.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 2 0.33 0.67 0.25 1.0\n N N1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 45.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.67 0.33 0.75 1.0\n B B1 1 0.33 0.67 0.25 1.0\n N N2 1 0.0 1.0 0.75 1.0\n N N3 1 1.0 0.0 0.25 1.0\n", + "zmatrix": "B\nB 1 4.4\nN 1 2.9 2 71\nN 2 2.9 1 71 3 -180", + "mbid": "mb-log-kvrh-03469", + "atom_sequences": "B B N N", + "atom_sequences_plusplus": "B B N N 2.51 2.51 8.27 90 90 120", + "crystal_text_llm": "2.5 2.5 8.3\n90 90 119\nB\n0.67 0.33 0.75\nB\n0.33 0.67 0.25\nN\n0.00 1.00 0.75\nN\n1.00 0.00 0.25", + "slices": "B B N N 0 2 o - o 0 2 + - o 0 2 + o o 1 3 - o o 1 3 - + o 1 3 o + o " + }, + { + "local_env": "Cmcm\nNb (2c) B12B3[Nb]4562B1[Nb@@]12[Nb@@]73[B@@]31[Nb@@]17B6B4B5[Nb@@]231\nB (2c) [Nb@@]123[Nb]456[Nb]781[Nb]192[Nb]234[B@]31[B@]15[Nb]467[B@]83[Nb]9214", + "composition": "B2Nb2", + "cif_symmetrized": "data_NbB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.32\n_cell_length_b 8.78\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NbB\n_chemical_formula_sum 'Nb4 B4'\n_cell_volume 92.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.15 0.75 1.0\n B B1 4 0.0 0.44 0.75 1.0\n", + "cif_p1": "data_NbB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.32\n_cell_length_c 4.69\n_cell_angle_alpha 110.7\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbB\n_chemical_formula_sum 'Nb2 B2'\n_cell_volume 46.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.15 0.29 1.0\n Nb Nb1 1 0.25 0.85 0.71 1.0\n B B2 1 0.75 0.44 0.88 1.0\n B B3 1 0.25 0.56 0.12 1.0\n", + "zmatrix": "Nb\nNb 1 2.9\nB 2 2.4 1 57\nB 1 2.4 2 57 3 180", + "mbid": "mb-log-kvrh-03480", + "atom_sequences": "Nb Nb B B", + "atom_sequences_plusplus": "Nb Nb B B 3.18 3.32 4.69 110 90 90", + "crystal_text_llm": "3.2 3.3 4.7\n110 90 90\nNb\n0.75 0.15 0.29\nNb\n0.25 0.85 0.71\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12", + "slices": "Nb Nb B B 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P2_13\nGa (4a) [Ga]12[Pt]3456[Pt@]71[Ga]1[Pt]89%10[Pt]%11%1223[Ga]4[Pt]2319[Ga]7[Pt]12([Ga]5[Pt]6%111[Ga]8%12)[Ga]%103\nPt (4a) [Pt]1[Ga]2[Pt@@]31[Ga][Pt@@]14[Ga]5[Pt]6782[Ga]3[Pt@]2([Ga]7[Pt]2[Ga]6[Pt]45)[Ga]18", + "composition": "Ga4Pt4", + "cif_symmetrized": "data_GaPt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural GaPt\n_chemical_formula_sum 'Ga4 Pt4'\n_cell_volume 122.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.16 0.34 0.66 1.0\n Pt Pt1 4 0.14 0.14 0.14 1.0\n", + "cif_p1": "data_GaPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPt\n_chemical_formula_sum 'Ga4 Pt4'\n_cell_volume 122.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.66 0.16 0.34 1.0\n Ga Ga1 1 0.16 0.34 0.66 1.0\n Ga Ga2 1 0.34 0.66 0.16 1.0\n Ga Ga3 1 0.84 0.84 0.84 1.0\n Pt Pt4 1 0.36 0.86 0.64 1.0\n Pt Pt5 1 0.86 0.64 0.36 1.0\n Pt Pt6 1 0.64 0.36 0.86 1.0\n Pt Pt7 1 0.14 0.14 0.14 1.0\n", + "zmatrix": "Ga\nGa 1 3.1\nGa 2 3.1 1 60\nGa 1 4.3 2 69 3 77\nPt 3 2.6 4 34 2 63\nPt 1 2.6 4 34 3 63\nPt 2 2.6 4 34 1 63\nPt 1 2.8 2 56 3 -67", + "mbid": "mb-log-kvrh-03482", + "atom_sequences": "Ga Ga Ga Ga Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ga Ga Ga Ga Pt Pt Pt Pt 4.97 4.97 4.97 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nGa\n0.66 0.16 0.34\nGa\n0.16 0.34 0.66\nGa\n0.34 0.66 0.16\nGa\n0.84 0.84 0.84\nPt\n0.36 0.86 0.64\nPt\n0.86 0.64 0.36\nPt\n0.64 0.36 0.86\nPt\n0.14 0.14 0.14", + "slices": "Ga Ga Ga Ga Pt Pt Pt Pt 0 7 o o o 0 7 + o o 0 2 o - o 0 2 o o o 0 4 o - o 0 6 o o - 0 6 o o o 0 1 o o o 0 1 + o o 0 3 o - - 0 3 o - o 0 5 o - o 0 5 o o o 1 7 o o o 1 7 o o + 1 3 - - o 1 3 - o o 1 5 - o o 1 6 - o o 1 6 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 2 o o + 2 7 o o o 2 7 o + o 2 5 - o o 2 5 o o o 2 3 - o - 2 3 o o - 2 6 o o - 2 4 o o - 2 4 o o o 3 6 o o o 3 6 o + o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o o + 3 7 + + + 4 5 - o o 4 5 o o o 4 7 o + o 4 7 o + + 4 6 o o o 4 6 o + o 5 6 o o - 5 6 o o o 5 7 + o o 5 7 + + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "R-3m\nTb (1a) [S][Tb]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Tb])([Tb])([Tb])([Na])[Na]", + "composition": "NaS2Tb", + "cif_symmetrized": "data_NaTbS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 19.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaTbS2\n_chemical_formula_sum 'Na3 Tb3 S6'\n_cell_volume 277.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Tb Tb1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NaTbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.04\n_cell_angle_alpha 73.44\n_cell_angle_beta 73.44\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTbS2\n_chemical_formula_sum 'Na1 Tb1 S2'\n_cell_volume 92.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tb Tb1 1 0.0 0.0 0.0 1.0\n S S2 1 0.26 0.26 0.23 1.0\n S S3 1 0.74 0.74 0.77 1.0\n", + "zmatrix": "Na\nTb 1 5.7\nS 2 2.8 1 2\nS 1 2.9 3 180 2 -131", + "mbid": "mb-log-kvrh-03485", + "atom_sequences": "Na Tb S S", + "atom_sequences_plusplus": "Na Tb S S 4.01 4.01 7.04 73 73 60", + "crystal_text_llm": "4.0 4.0 7.0\n73 73 60\nNa\n0.50 0.50 0.50\nTb\n0.00 0.00 0.00\nS\n0.26 0.26 0.23\nS\n0.74 0.74 0.77", + "slices": "Na Tb S S 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nTi (1a) [Ir]1234[Ir]567[Ir]891[Ti]1%1045[Ir]45%11[Ir@@]%122[Ir@]23[Ir@@]37[Ir@]76[Ir@]8([Ir@@]94%12)[Ir]%10%117[Ir]1523\nIr (3c) [Ir@]123[Ir@@]45[Ti]672[Ir]289%10[Ir]%11%121[Ti]132[Ir]27%10[Ir@]36[Ti@@]64[Ir]58%11[Ti]49%12[Ir@@]12[Ir@@]364", + "composition": "Ir3Ti", + "cif_symmetrized": "data_TiIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiIr3\n_chemical_formula_sum 'Ti1 Ir3'\n_cell_volume 58.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIr3\n_chemical_formula_sum 'Ti1 Ir3'\n_cell_volume 58.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nIr 1 2.7\nIr 2 2.7 1 60\nIr 2 2.7 1 60 3 -71", + "mbid": "mb-log-kvrh-03489", + "atom_sequences": "Ti Ir Ir Ir", + "atom_sequences_plusplus": "Ti Ir Ir Ir 3.88 3.88 3.88 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", + "slices": "Ti Ir Ir Ir 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Al]12[Au]3[Al]456[Au]781[Ti]19%104[Ti]4%11%128[Au@]82[Al@]23[Ti]3%1359[Au@]56[Al@]74[Au@@]4%12[Al]1%118[Au]%1023[Al@@]%1354\nAl (2c) [Ti]1234[Au@]56[Al]7892[Au]2%103[Ti@]31[Au]147[Ti@]45[Au]579[Ti@]62[Ti@]%105[Au@@]83[Ti@@]147\nAu (2d) [Al]1234[Ti@]56[Ti@@]71[Al]186[Au]69%103[Ti]3%114[Ti@@]42[Al@]79[Ti@]28[Al]%10%114[Ti@@]12[Al@]563", + "composition": "Al2Au2Ti2", + "cif_symmetrized": "data_TiAlAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiAlAu\n_chemical_formula_sum 'Ti2 Al2 Au2'\n_cell_volume 99.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.25 1.0\n Au Au2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiAlAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlAu\n_chemical_formula_sum 'Ti2 Al2 Au2'\n_cell_volume 99.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n Al Al0 1 0.33 0.67 0.25 1.0\n Al Al1 1 0.67 0.33 0.75 1.0\n Au Au4 1 0.33 0.67 0.75 1.0\n Au Au5 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nAl 1 3.0 2 61\nAl 2 3.0 3 82 1 130\nAu 4 2.6 3 48 2 -90\nAu 3 2.6 4 48 1 -49", + "mbid": "mb-log-kvrh-03505", + "atom_sequences": "Ti Ti Al Al Au Au", + "atom_sequences_plusplus": "Ti Ti Al Al Au Au 4.46 4.46 5.77 90 90 120", + "crystal_text_llm": "4.5 4.5 5.8\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nAl\n0.33 0.67 0.25\nAl\n0.67 0.33 0.75\nAu\n0.33 0.67 0.75\nAu\n0.67 0.33 0.25", + "slices": "Ti Ti Al Al Au Au 0 4 - - - 0 4 o - - 0 4 o o - 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o - 2 4 o o o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o o + " + }, + { + "local_env": "I4/mmm\nSr (1a) [As]1[Ni][As][Ni][As][Ni][As]([Ni]1)[Sr][As]1[Ni][As][Ni][As][Ni][As][Ni]1\nNi (2d) [Sr]1[As]2[Sr][As]1[Ni@@]12[As]2[Sr][As]1[Sr]2\nAs (2e) [Sr][Ni][As]1[Ni][Sr][As]2[Sr][Ni]1[Sr]2.[Ni]", + "composition": "As2Ni2Sr", + "cif_symmetrized": "data_Sr(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(NiAs)2\n_chemical_formula_sum 'Sr2 Ni4 As4'\n_cell_volume 180.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Sr(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.96\n_cell_angle_alpha 110.47\n_cell_angle_beta 110.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(NiAs)2\n_chemical_formula_sum 'Sr1 Ni2 As2'\n_cell_volume 90.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n As As2 1 0.64 0.64 0.28 1.0\n As As3 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Sr\nNi 1 3.3\nNi 2 2.9 1 64\nAs 2 2.4 3 52 1 -82\nAs 3 2.4 2 52 4 -180", + "mbid": "mb-log-kvrh-03517", + "atom_sequences": "Sr Ni Ni As As", + "atom_sequences_plusplus": "Sr Ni Ni As As 4.17 4.17 5.96 110 110 90", + "crystal_text_llm": "4.2 4.2 6.0\n110 110 90\nSr\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.64 0.64 0.28\nAs\n0.36 0.36 0.72", + "slices": "Sr Ni Ni As As 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P-3m1\nEu (1a) [Bi][Eu]([Bi])([Bi])([Bi])([Bi])[Bi]\nMg (2d) [Bi][Mg][Bi]1[Mg][Bi][Mg][Bi][Mg]1\nBi (2d) [Mg][Bi]([Mg])[Mg].[Mg].[Eu].[Eu].[Eu]", + "composition": "Bi2EuMg2", + "cif_symmetrized": "data_Eu(MgBi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Eu(MgBi)2\n_chemical_formula_sum 'Eu1 Mg2 Bi2'\n_cell_volume 159.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Mg Mg1 2 0.33 0.67 0.37 1.0\n Bi Bi2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Eu(MgBi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(MgBi)2\n_chemical_formula_sum 'Eu1 Mg2 Bi2'\n_cell_volume 159.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.67 0.33 0.63 1.0\n Mg Mg2 1 0.33 0.67 0.37 1.0\n Bi Bi3 1 0.67 0.33 0.25 1.0\n Bi Bi4 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Eu\nMg 1 5.7\nMg 2 3.4 1 45\nBi 3 3.0 2 55 1 -37\nBi 2 3.0 3 55 4 -180", + "mbid": "mb-log-kvrh-03519", + "atom_sequences": "Eu Mg Mg Bi Bi", + "atom_sequences_plusplus": "Eu Mg Mg Bi Bi 4.85 4.85 7.86 90 90 120", + "crystal_text_llm": "4.8 4.8 7.9\n89 90 120\nEu\n0.00 0.00 0.00\nMg\n0.67 0.33 0.63\nMg\n0.33 0.67 0.37\nBi\n0.67 0.33 0.25\nBi\n0.33 0.67 0.75", + "slices": "Eu Mg Mg Bi Bi 0 4 - - - 0 4 o o - 0 4 o - - 0 1 - - - 0 1 - o - 0 1 o o - 0 3 - - o 0 3 - o o 0 3 o o o 0 2 - - o 0 2 o - o 0 2 o o o 1 4 o - o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o + o 2 3 o o o 2 4 o o o " + }, + { + "local_env": "Immm\nCu (1d) [O][Cu]([O])([O])[O]\nO (2i) [Li]O[Li].[Cu][Cu].[Li].[Li]\nLi (2j) [Li][O].[O].[O].[O]", + "composition": "CuLi2O2", + "cif_symmetrized": "data_Li2CuO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.91\n_cell_length_b 3.71\n_cell_length_c 9.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Li2CuO2\n_chemical_formula_sum 'Li4 Cu2 O4'\n_cell_volume 100.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.29 1.0\n Cu Cu1 2 0.0 0.5 0.0 1.0\n O O2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Li2CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 3.71\n_cell_length_c 5.2\n_cell_angle_alpha 110.9\n_cell_angle_beta 106.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuO2\n_chemical_formula_sum 'Li2 Cu1 O2'\n_cell_volume 50.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.79 0.58 1.0\n Li Li1 1 0.71 0.21 0.42 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n O O3 1 0.36 0.36 0.71 1.0\n O O4 1 0.64 0.64 0.29 1.0\n", + "zmatrix": "Li\nLi 1 2.5\nCu 1 2.7 2 72\nO 1 2.0 2 52 3 132\nO 2 2.0 3 39 1 -68", + "mbid": "mb-log-kvrh-03524", + "atom_sequences": "Li Li Cu O O", + "atom_sequences_plusplus": "Li Li Cu O O 2.91 3.71 5.2 110 106 90", + "crystal_text_llm": "2.9 3.7 5.2\n110 106 90\nLi\n0.29 0.79 0.58\nLi\n0.71 0.21 0.42\nCu\n0.00 0.50 0.00\nO\n0.36 0.36 0.71\nO\n0.64 0.64 0.29", + "slices": "Li Li Cu O O 0 4 - o o 0 4 o o o 0 3 o + o 0 3 o o o 1 4 o o o 1 4 o - o 1 3 o o o 1 3 + o o 2 3 - o - 2 3 o o - 2 4 - o o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nLu (1a) [Si]12[Rh@]34[Rh@@]51[Rh@@]16[Rh@@]73[Si@]34[Lu]489%10[Si@]%112[Rh@]2%12[Rh@@]%13%11[Si@@]39[Rh@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Lu][Si]56([Lu]2)[Rh]2784[Si]41([Lu][Si]8([Rh]32)([Lu]4)[Rh]6)[Rh]57\nSi (2e) [Lu]1[Si]234[Si]5671[Rh@]18[Lu@@]93[Lu]3%104[Lu@@]42[Rh@]51[Rh]7%104[Rh]6893", + "composition": "LuRh2Si2", + "cif_symmetrized": "data_Lu(SiRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(SiRh)2\n_chemical_formula_sum 'Lu2 Si4 Rh4'\n_cell_volume 161.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Lu(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.71\n_cell_angle_alpha 110.73\n_cell_angle_beta 110.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiRh)2\n_chemical_formula_sum 'Lu1 Si2 Rh2'\n_cell_volume 80.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Lu\nSi 1 3.1\nSi 1 3.8 2 67\nRh 3 2.4 2 37 1 -90\nRh 2 2.4 3 37 4 180", + "mbid": "mb-log-kvrh-03527", + "atom_sequences": "Lu Si Si Rh Rh", + "atom_sequences_plusplus": "Lu Si Si Rh Rh 4.04 4.04 5.71 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nLu\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Lu Si Si Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nBa (1a) [Cd]1[As][Cd][As]([Cd][As]1)[Ba][As]1[Cd][As][Cd][As][Cd]1\nAs (2d) [Ba]1[Cd]2[Ba][Cd]3[As]2[Cd]1[Ba]3.[Cd]\nCd (2d) [Cd]1[As][Cd]2[As][Cd][As]1[Cd][As]2", + "composition": "As2BaCd2", + "cif_symmetrized": "data_Ba(CdAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(CdAs)2\n_chemical_formula_sum 'Ba1 Cd2 As2'\n_cell_volume 142.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n As As2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Ba(CdAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdAs)2\n_chemical_formula_sum 'Ba1 Cd2 As2'\n_cell_volume 142.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n As As0 1 0.67 0.33 0.74 1.0\n As As1 1 0.33 0.67 0.26 1.0\n", + "zmatrix": "Ba\nCd 1 3.9\nCd 2 3.3 1 100\nAs 3 2.8 2 55 1 143\nAs 2 2.8 3 55 1 37", + "mbid": "mb-log-kvrh-03530", + "atom_sequences": "Ba Cd Cd As As", + "atom_sequences_plusplus": "Ba Cd Cd As As 4.6 4.6 7.79 90 90 120", + "crystal_text_llm": "4.6 4.6 7.8\n90 90 119\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nAs\n0.67 0.33 0.74\nAs\n0.33 0.67 0.26", + "slices": "Ba Cd Cd As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P-3m1\nSr (1a) [Zn]1[P][Zn]P([Zn][P]1)[Sr]P1[Zn][P][Zn][P][Zn]1\nZn (2d) [Zn]1[P][Zn]23[P]1([Zn][P]3)[Zn][P]2\nP (2d) [Zn]P12([Sr])[Zn][Sr][Zn]2[Sr][Zn]1", + "composition": "P2SrZn2", + "cif_symmetrized": "data_Sr(ZnP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr(ZnP)2\n_chemical_formula_sum 'Sr1 Zn2 P2'\n_cell_volume 104.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.63 1.0\n P P2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Sr(ZnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(ZnP)2\n_chemical_formula_sum 'Sr1 Zn2 P2'\n_cell_volume 104.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.37 1.0\n Zn Zn3 1 0.33 0.67 0.63 1.0\n P P0 1 0.67 0.33 0.73 1.0\n P P1 1 0.33 0.67 0.27 1.0\n", + "zmatrix": "Sr\nZn 1 3.6\nZn 2 3.0 1 101\nP 3 2.5 2 54 1 144\nP 2 2.5 3 54 1 36", + "mbid": "mb-log-kvrh-03545", + "atom_sequences": "Sr Zn Zn P P", + "atom_sequences_plusplus": "Sr Zn Zn P P 4.11 4.11 7.13 90 90 120", + "crystal_text_llm": "4.1 4.1 7.1\n90 90 119\nSr\n0.00 0.00 0.00\nZn\n0.67 0.33 0.37\nZn\n0.33 0.67 0.63\nP\n0.67 0.33 0.73\nP\n0.33 0.67 0.27", + "slices": "Sr Zn Zn P P 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P-3m1\nBa (1a) [Cd]1[P][Cd]P([Cd][P]1)[Ba]P1[Cd][P][Cd][P][Cd]1\nP (2d) [Ba]P123[Cd]4[Cd@@]52[Cd]1[Ba][Cd@]35[Ba]4\nCd (2d) [Cd]1[P][Cd]2345[P]1([Cd]2[P]5)[Cd]3[P]4", + "composition": "BaCd2P2", + "cif_symmetrized": "data_Ba(CdP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ba(CdP)2\n_chemical_formula_sum 'Ba1 Cd2 P2'\n_cell_volume 131.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n P P2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Ba(CdP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdP)2\n_chemical_formula_sum 'Ba1 Cd2 P2'\n_cell_volume 131.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n P P0 1 0.67 0.33 0.73 1.0\n P P1 1 0.33 0.67 0.27 1.0\n", + "zmatrix": "Ba\nCd 1 3.8\nCd 2 3.3 1 101\nP 3 2.7 2 55 1 144\nP 2 2.7 3 55 1 36", + "mbid": "mb-log-kvrh-03546", + "atom_sequences": "Ba Cd Cd P P", + "atom_sequences_plusplus": "Ba Cd Cd P P 4.46 4.46 7.63 90 90 120", + "crystal_text_llm": "4.5 4.5 7.6\n90 90 120\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nP\n0.67 0.33 0.73\nP\n0.33 0.67 0.27", + "slices": "Ba Cd Cd P P 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba][As]1[Ni][As][Ni][As]([Ni][As]([Ni]1)[Ba][As]1[Ni][As]([Ba])[Ni][As]2[Ni][As]([Ni]1)[Ba]2)[Ba]\nNi (2d) [Ni]1[As]2[Ni][As]3[Ni@@]42[As]1[Ni][As]4[Ni]3\nAs (2e) [Ni][As]([Ni])[Ni].[Ni]", + "composition": "As2BaNi2", + "cif_symmetrized": "data_Ba(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 11.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(NiAs)2\n_chemical_formula_sum 'Ba2 Ni4 As4'\n_cell_volume 203.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ba(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.58\n_cell_angle_alpha 108.42\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(NiAs)2\n_chemical_formula_sum 'Ba1 Ni2 As2'\n_cell_volume 101.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n As As3 1 0.35 0.35 0.69 1.0\n As As4 1 0.65 0.65 0.31 1.0\n", + "zmatrix": "Ba\nNi 1 3.6\nNi 2 2.9 1 66\nAs 2 2.4 3 52 1 101\nAs 3 2.4 2 52 1 79", + "mbid": "mb-log-kvrh-03547", + "atom_sequences": "Ba Ni Ni As As", + "atom_sequences_plusplus": "Ba Ni Ni As As 4.16 4.16 6.58 108 108 90", + "crystal_text_llm": "4.2 4.2 6.6\n108 108 90\nBa\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.35 0.35 0.69\nAs\n0.65 0.65 0.31", + "slices": "Ba Ni Ni As As 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P-3m1\nEu (1a) [Al]1[Si]2[Al][Si]3[Eu]452([Si]1[Al]3)[Si]1[Al][Si]5[Al][Si]4[Al]1\nSi (2d) [Al][Si]1([Al])([Eu])([Eu])[Al][Eu][Al]1\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", + "composition": "Al2EuSi2", + "cif_symmetrized": "data_Eu(AlSi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Eu(AlSi)2\n_chemical_formula_sum 'Eu1 Al2 Si2'\n_cell_volume 108.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.63 1.0\n Si Si2 2 0.33 0.67 0.27 1.0\n", + "cif_p1": "data_Eu(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(AlSi)2\n_chemical_formula_sum 'Eu1 Al2 Si2'\n_cell_volume 108.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.33 0.67 0.63 1.0\n Al Al2 1 0.67 0.33 0.37 1.0\n Si Si3 1 0.33 0.67 0.27 1.0\n Si Si4 1 0.67 0.33 0.73 1.0\n", + "zmatrix": "Eu\nAl 1 5.1\nAl 2 3.1 1 44\nSi 3 2.5 2 54 1 37\nSi 2 2.5 3 54 4 180", + "mbid": "mb-log-kvrh-03556", + "atom_sequences": "Eu Al Al Si Si", + "atom_sequences_plusplus": "Eu Al Al Si Si 4.21 4.21 7.07 90 90 120", + "crystal_text_llm": "4.2 4.2 7.1\n90 90 120\nEu\n0.00 0.00 0.00\nAl\n0.33 0.67 0.63\nAl\n0.67 0.33 0.37\nSi\n0.33 0.67 0.27\nSi\n0.67 0.33 0.73", + "slices": "Eu Al Al Si Si 0 1 - - - 0 1 o o - 0 1 o - - 0 3 - - o 0 3 o o o 0 3 o - o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 4 - o o 1 4 o + o 1 4 o o o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "I-4\nGa (1a) [O][Ga]([O])[O].[O]\nP (1d) [O]P(=O)([O])[O]\nO (4g) [P]O[Ga]", + "composition": "GaO4P", + "cif_symmetrized": "data_GaPO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga2 P2 O8'\n_cell_volume 190.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.0 0.0 1.0\n P P1 2 0.0 0.5 0.75 1.0\n O O2 8 0.12 0.28 0.87 1.0\n", + "cif_p1": "data_GaPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.09\n_cell_angle_alpha 60.41\n_cell_angle_beta 60.41\n_cell_angle_gamma 59.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga1 P1 O4'\n_cell_volume 95.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.25 0.25 1.0\n O O2 1 0.26 0.01 0.15 1.0\n O O3 1 0.01 0.26 0.59 1.0\n O O4 1 0.15 0.59 0.01 1.0\n O O5 1 0.59 0.15 0.26 1.0\n", + "zmatrix": "Ga\nP 1 3.1\nO 2 1.5 1 24\nO 2 1.5 3 112 1 77\nO 2 1.5 4 108 3 119\nO 2 1.5 4 108 3 -119", + "mbid": "mb-log-kvrh-03557", + "atom_sequences": "Ga P O O O O", + "atom_sequences_plusplus": "Ga P O O O O 5.15 5.15 5.09 60 60 59", + "crystal_text_llm": "5.2 5.2 5.1\n60 60 59\nGa\n0.00 0.00 0.00\nP\n0.25 0.25 0.25\nO\n0.26 0.01 0.15\nO\n0.01 0.26 0.59\nO\n0.15 0.59 0.01\nO\n0.59 0.15 0.26", + "slices": "Ga P O O O O 0 4 o - o 0 5 - o o 0 3 o o - 0 2 o o o 1 2 o o o 1 3 o o o 1 5 o o o 1 4 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Pd@@]34[Pd@]51[Si]1[Pd@]65[Pd@]54[Si]3[Si@@]34[Y@]78[Si@]92[Pd@@]2%10[Pd@@]39[Pd@]34[Pd@]%10([Si@@]182)[Si]3[Si@@]657\nPd (2d) [Pd]123[Y]456[Si]783[Y]394[Si]4%106[Pd]6%115[Si]5%122[Y]2%131[Y]165[Si]5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nSi (2e) [Y][Si]1234[Si@]56[Y]789[Pd]%10%113[Pd@@]2([Pd@@]21[Pd]47%10[Y@]692)[Y@]58%11", + "composition": "Pd2Si2Y", + "cif_symmetrized": "data_Y(SiPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiPd)2\n_chemical_formula_sum 'Y2 Si4 Pd4'\n_cell_volume 172.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 5.8\n_cell_angle_alpha 110.99\n_cell_angle_beta 110.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiPd)2\n_chemical_formula_sum 'Y1 Si2 Pd2'\n_cell_volume 86.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.62 0.62 0.23 1.0\n Si Si2 1 0.38 0.38 0.77 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.2\nSi 1 3.8 2 68\nPd 3 2.5 2 36 1 -90\nPd 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-03559", + "atom_sequences": "Y Si Si Pd Pd", + "atom_sequences_plusplus": "Y Si Si Pd Pd 4.16 4.16 5.8 110 110 90", + "crystal_text_llm": "4.2 4.2 5.8\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Y Si Si Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nCs (1a) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nCd (1b) F[Cd](F)(F)(F)(F)F\nF (3c) F[Cd].[Cd]", + "composition": "CdCsF3", + "cif_symmetrized": "data_CsCdF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsCdF3\n_chemical_formula_sum 'Cs1 Cd1 F3'\n_cell_volume 95.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CsCdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdF3\n_chemical_formula_sum 'Cs1 Cd1 F3'\n_cell_volume 95.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.5 0.5 1.0\n F F3 1 0.5 0.5 0.0 1.0\n F F4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nCd 1 4.0\nF 2 2.3 1 55\nF 2 2.3 3 90 1 45\nF 2 2.3 4 90 1 45", + "mbid": "mb-log-kvrh-03560", + "atom_sequences": "Cs Cd F F F", + "atom_sequences_plusplus": "Cs Cd F F F 4.56 4.56 4.56 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.50 0.00\nF\n0.50 0.00 0.50", + "slices": "Cs Cd F F F 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P-3m1\nCa (1a) [Zn]1[P][Zn]P([Zn][P]1)[Ca]P1[Zn][P][Zn][P][Zn]1\nP (2d) [Ca]P12([Zn])[Zn][Ca][Zn]2[Ca][Zn]1\nZn (2d) [Zn]1[P][Zn]23[P]1([Zn][P]3)[Zn][P]2", + "composition": "CaP2Zn2", + "cif_symmetrized": "data_Ca(ZnP)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(ZnP)2\n_chemical_formula_sum 'Ca1 Zn2 P2'\n_cell_volume 97.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.63 1.0\n P P2 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_Ca(ZnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnP)2\n_chemical_formula_sum 'Ca1 Zn2 P2'\n_cell_volume 97.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Zn Zn3 1 0.33 0.67 0.63 1.0\n Zn Zn4 1 0.67 0.33 0.37 1.0\n P P0 1 0.67 0.33 0.74 1.0\n P P1 1 0.33 0.67 0.26 1.0\n", + "zmatrix": "Ca\nZn 1 4.9\nZn 2 3.0 1 43\nP 2 2.4 3 55 1 143\nP 3 2.4 2 55 1 37", + "mbid": "mb-log-kvrh-03562", + "atom_sequences": "Ca Zn Zn P P", + "atom_sequences_plusplus": "Ca Zn Zn P P 4.05 4.05 6.84 90 90 120", + "crystal_text_llm": "4.0 4.0 6.8\n90 90 119\nCa\n0.00 0.00 0.00\nZn\n0.33 0.67 0.63\nZn\n0.67 0.33 0.37\nP\n0.67 0.33 0.74\nP\n0.33 0.67 0.26", + "slices": "Ca Zn Zn P P 0 1 - - - 0 1 o - - 0 1 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Ni@]34[Ni@@]51[Ni@]16[Ni@]73[Si@]34[Y]489%10[Si@]%112[Ni@@]2%12[Ni@@]%13%11[Si@@]39[Ni@]3%13[Ni@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Ni][Si]567[Ni]89%104[Si]1([Y]5)([Y]6)[Ni]8[Si]9([Y]2)([Y]3)[Ni]7%10\nSi (2e) [Y]1[Si]234[Si]5671[Ni@]18[Y@@]93[Y]3%104[Y@@]42[Ni@]51[Ni]7%104[Ni]6893", + "composition": "Ni2Si2Y", + "cif_symmetrized": "data_Y(SiNi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(SiNi)2\n_chemical_formula_sum 'Y2 Si4 Ni4'\n_cell_volume 150.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Ni Ni2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.55\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiNi)2\n_chemical_formula_sum 'Y1 Si2 Ni2'\n_cell_volume 75.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.63 0.63 0.25 1.0\n Si Si2 1 0.37 0.37 0.75 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n Ni Ni4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Y\nSi 1 3.1\nSi 1 3.6 2 67\nNi 2 2.3 3 37 1 90\nNi 2 2.3 3 37 4 180", + "mbid": "mb-log-kvrh-03567", + "atom_sequences": "Y Si Si Ni Ni", + "atom_sequences_plusplus": "Y Si Si Ni Ni 3.96 3.96 5.55 110 110 90", + "crystal_text_llm": "4.0 4.0 5.6\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50", + "slices": "Y Si Si Ni Ni 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P-3m1\nCa (1a) [As][Ca][As].[As].[As].[As].[As]\nAs (2d) [Cd]1[As]2[Cd][Cd]1[Cd]2.[Ca].[Ca].[Ca]\nCd (2d) [Cd]1[As][Cd]234[Cd]([As]1[Cd]2[As]3)[As]4", + "composition": "As2CaCd2", + "cif_symmetrized": "data_Ca(CdAs)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ca(CdAs)2\n_chemical_formula_sum 'Ca1 Cd2 As2'\n_cell_volume 124.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n As As2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Ca(CdAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CdAs)2\n_chemical_formula_sum 'Ca1 Cd2 As2'\n_cell_volume 124.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n Cd Cd4 1 0.67 0.33 0.37 1.0\n As As1 1 0.33 0.67 0.24 1.0\n As As2 1 0.67 0.33 0.76 1.0\n", + "zmatrix": "Ca\nCd 1 5.3\nCd 2 3.2 1 44\nAs 3 2.7 2 57 1 38\nAs 2 2.7 3 57 4 -180", + "mbid": "mb-log-kvrh-03570", + "atom_sequences": "Ca Cd Cd As As", + "atom_sequences_plusplus": "Ca Cd Cd As As 4.46 4.46 7.24 90 90 120", + "crystal_text_llm": "4.5 4.5 7.2\n90 90 120\nCa\n0.00 0.00 0.00\nCd\n0.33 0.67 0.63\nCd\n0.67 0.33 0.37\nAs\n0.33 0.67 0.24\nAs\n0.67 0.33 0.76", + "slices": "Ca Cd Cd As As 0 1 - - - 0 1 o - - 0 1 o o - 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (3c) [Zr]O[Zr]", + "composition": "BaO3Zr", + "cif_symmetrized": "data_BaZrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaZrO3\n_chemical_formula_sum 'Ba1 Zr1 O3'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZrO3\n_chemical_formula_sum 'Ba1 Zr1 O3'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Zr Zr3 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nZr 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 4 90 1 -45", + "mbid": "mb-log-kvrh-03576", + "atom_sequences": "Ba Zr O O O", + "atom_sequences_plusplus": "Ba Zr O O O 4.26 4.26 4.26 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Ba Zr O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P-3m1\nSr (1a) [Si]1[Al][Si][Al][Si]([Al]1)[Sr][Si]1[Al][Si][Al][Si][Al]1\nSi (2d) [Al][Si]1([Al])([Al])([Al])[Sr][Sr]1.[Sr]\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", + "composition": "Al2Si2Sr", + "cif_symmetrized": "data_Sr(AlSi)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr(AlSi)2\n_chemical_formula_sum 'Sr1 Al2 Si2'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.63 1.0\n Si Si2 2 0.33 0.67 0.28 1.0\n", + "cif_p1": "data_Sr(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AlSi)2\n_chemical_formula_sum 'Sr1 Al2 Si2'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.67 0.33 0.37 1.0\n Al Al1 1 0.33 0.67 0.63 1.0\n Si Si2 1 0.67 0.33 0.72 1.0\n Si Si3 1 0.33 0.67 0.28 1.0\n", + "zmatrix": "Sr\nAl 1 3.7\nAl 2 3.1 1 102\nSi 3 2.5 2 54 1 144\nSi 2 2.5 3 54 1 36", + "mbid": "mb-log-kvrh-03581", + "atom_sequences": "Sr Al Al Si Si", + "atom_sequences_plusplus": "Sr Al Al Si Si 4.21 4.21 7.45 90 90 120", + "crystal_text_llm": "4.2 4.2 7.4\n90 90 120\nSr\n0.00 0.00 0.00\nAl\n0.67 0.33 0.37\nAl\n0.33 0.67 0.63\nSi\n0.67 0.33 0.72\nSi\n0.33 0.67 0.28", + "slices": "Sr Al Al Si Si 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P6/mmm\nHo (1a) [Ni@@]123[Ni@]45[Ni]6783[Ni]39%102[Ni@]21[Ni@]1%11[Ni]%12%132[Ni@]29[Ni@]63[Ni@]38[Ni]685[Ni@@]54[Ni@]41[Ni]19%145[Ho]7%10%126[Ni]5%1149[Ni@@]%132[Ni@]%145[Ni@@]381\nNi (2c) [Ni]123[Ni]4567[Ho]89%102[Ni]2%11%121[Ho]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ho]%14%1531[Ni]%1342\nNi (3g) [Ni]1234[Ho]567[Ho]891[Ni]1%10%112[Ni]2%12%133[Ni]3%1445[Ni]45%156[Ni]6%1678[Ni]791([Ho]1%102[Ho]%13%145[Ni]%15%1671)[Ni]%11%12346", + "composition": "HoNi5", + "cif_symmetrized": "data_HoNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoNi5\n_chemical_formula_sum 'Ho1 Ni5'\n_cell_volume 80.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNi5\n_chemical_formula_sum 'Ho1 Ni5'\n_cell_volume 80.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho5 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.67 0.33 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ho\nNi 1 3.1\nNi 2 2.4 1 59\nNi 3 2.8 1 60 2 122\nNi 4 2.4 1 73 3 122\nNi 4 2.4 3 55 2 -32", + "mbid": "mb-log-kvrh-03583", + "atom_sequences": "Ho Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ho Ni Ni Ni Ni Ni 4.85 4.85 3.95 90 90 120", + "crystal_text_llm": "4.9 4.9 4.0\n90 90 119\nHo\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.50", + "slices": "Ho Ni Ni Ni Ni Ni 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "P3m1\nSc (1a) [S][Sc]([S])([S])([S])([S])[S]\nCu (1b) [S][Cu]([S])([S])[S]\nS (1b) [Sc]S([Cu])([Sc])[Sc]\nS (1c) [Cu]12[Sc]345[Sc]671S1823[Cu]4[Sc]561[Cu]78", + "composition": "CuS2Sc", + "cif_symmetrized": "data_ScCuS2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural ScCuS2\n_chemical_formula_sum 'Sc1 Cu1 S2'\n_cell_volume 73.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.33 0.67 0.4 1.0\n S S2 1 0.33 0.67 0.78 1.0\n S S3 1 0.67 0.33 0.26 1.0\n", + "cif_p1": "data_ScCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuS2\n_chemical_formula_sum 'Sc1 Cu1 S2'\n_cell_volume 73.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.33 0.67 0.4 1.0\n S S0 1 0.67 0.33 0.26 1.0\n S S1 1 0.33 0.67 0.78 1.0\n", + "zmatrix": "Sc\nCu 1 3.2\nS 2 2.3 1 55\nS 2 2.3 3 111 1 134", + "mbid": "mb-log-kvrh-03587", + "atom_sequences": "Sc Cu S S", + "atom_sequences_plusplus": "Sc Cu S S 3.75 3.75 6.01 90 90 120", + "crystal_text_llm": "3.8 3.8 6.0\n90 90 119\nSc\n0.00 0.00 0.00\nCu\n0.33 0.67 0.40\nS\n0.67 0.33 0.26\nS\n0.33 0.67 0.78", + "slices": "Sc Cu S S 0 3 - - - 0 3 o - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Ba]F.F[Ba].F[Ba].F[Ba].[Cl].[Cl].[Cl].[Cl]\nCl (2c) F[Ba]F.Cl[Ba]Cl.F[Ba].F[Ba].[Cl].[Cl].[Cl].[Ba]\nBa (2c) F[Ba]F.[F].[F].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "Ba2Cl2F2", + "cif_symmetrized": "data_BaClF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BaClF\n_chemical_formula_sum 'Ba2 Cl2 F2'\n_cell_volume 146.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.79 1.0\n Cl Cl1 2 0.0 0.5 0.35 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaClF\n_chemical_formula_sum 'Ba2 Cl2 F2'\n_cell_volume 146.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.75 0.75 0.79 1.0\n Ba Ba5 1 0.25 0.25 0.21 1.0\n Cl Cl2 1 0.25 0.25 0.65 1.0\n Cl Cl3 1 0.75 0.75 0.35 1.0\n F F0 1 0.75 0.25 0.0 1.0\n F F1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 5.4\nCl 2 3.2 1 36\nCl 1 3.2 2 36 3 180\nF 2 2.7 4 68 3 -141\nF 2 2.7 5 72 4 73", + "mbid": "mb-log-kvrh-03590", + "atom_sequences": "Ba Ba Cl Cl F F", + "atom_sequences_plusplus": "Ba Ba Cl Cl F F 4.46 4.46 7.35 90 90 90", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 90\nBa\n0.75 0.75 0.79\nBa\n0.25 0.25 0.21\nCl\n0.25 0.25 0.65\nCl\n0.75 0.75 0.35\nF\n0.75 0.25 0.00\nF\n0.25 0.75 0.00", + "slices": "Ba Ba Cl Cl F F 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 3 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o + 2 4 o o + 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "Fddd\nZr (2a) [Sn][Sn][Zr]([Sn][Sn])([Sn][Sn])([Sn][Sn])([Sn])[Sn]\nSn (4f) [Sn]1[Zr@]23[Sn]4[Zr]567[Zr@@]81[Sn]1[Zr]93([Sn]2[Zr@@]79[Sn]58)[Sn@]461", + "composition": "Sn4Zr2", + "cif_symmetrized": "data_ZrSn2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.73\n_cell_length_b 9.71\n_cell_length_c 9.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural ZrSn2\n_chemical_formula_sum 'Zr8 Sn16'\n_cell_volume 556.02\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.0 0.0 0.0 1.0\n Sn Sn1 16 0.0 0.17 0.5 1.0\n", + "cif_p1": "data_ZrSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.76\n_cell_angle_alpha 104.65\n_cell_angle_beta 104.65\n_cell_angle_gamma 118.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSn2\n_chemical_formula_sum 'Zr2 Sn4'\n_cell_volume 139.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.62 0.88 0.75 1.0\n Zr Zr1 1 0.38 0.12 0.25 1.0\n Sn Sn2 1 0.96 0.54 0.75 1.0\n Sn Sn3 1 0.29 0.21 0.75 1.0\n Sn Sn4 1 0.04 0.46 0.25 1.0\n Sn Sn5 1 0.71 0.79 0.25 1.0\n", + "zmatrix": "Zr\nZr 1 3.8\nSn 2 3.0 1 55\nSn 2 3.0 3 66 1 -65\nSn 1 3.0 2 55 4 -98\nSn 1 3.0 5 66 2 65", + "mbid": "mb-log-kvrh-03594", + "atom_sequences": "Zr Zr Sn Sn Sn Sn", + "atom_sequences_plusplus": "Zr Zr Sn Sn Sn Sn 5.64 5.64 5.76 104 104 118", + "crystal_text_llm": "5.6 5.6 5.8\n104 104 118\nZr\n0.62 0.88 0.75\nZr\n0.38 0.12 0.25\nSn\n0.96 0.54 0.75\nSn\n0.29 0.21 0.75\nSn\n0.04 0.46 0.25\nSn\n0.71 0.79 0.25", + "slices": "Zr Zr Sn Sn Sn Sn 0 4 o o o 0 4 + + + 0 2 - o o 0 2 o + o 0 2 o o o 0 3 o + o 0 3 o o o 0 3 + + o 0 5 o o o 0 5 o o + 1 2 - - - 1 2 o o o 1 5 - - o 1 5 o o o 1 5 o - o 1 3 o o - 1 3 o o o 1 4 o o o 1 4 o - o 1 4 + o o 2 3 o o o 2 3 + + o 2 3 + o o 2 4 + o o 2 4 + o + 3 5 - - o 3 5 o o + 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "P4/nmm\nLi (2a) [Li][Te][Li].[Li][Te].[Li][Te].[Li][Te].[K].[K].[K].[K]\nTe (2c) [Li][Te][Li].[Li][K].[Li][K].[K].[K].[K]\nK (2c) [Li][Te][Li].[Li][Te][K].[K][Te][K].[Li][Te].[K].[K].[Te]", + "composition": "K2Li2Te2", + "cif_symmetrized": "data_KLiTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KLiTe\n_chemical_formula_sum 'K2 Li2 Te2'\n_cell_volume 183.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.33 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_KLiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiTe\n_chemical_formula_sum 'K2 Li2 Te2'\n_cell_volume 183.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.33 1.0\n K K1 1 0.25 0.25 0.67 1.0\n Li Li2 1 0.75 0.25 0.0 1.0\n Li Li3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.8 1.0\n Te Te5 1 0.25 0.25 0.2 1.0\n", + "zmatrix": "K\nK 1 4.3\nLi 1 3.6 2 93\nLi 3 3.4 1 61 2 92\nTe 2 3.6 1 54 3 151\nTe 3 2.9 4 53 1 82", + "mbid": "mb-log-kvrh-03608", + "atom_sequences": "K K Li Li Te Te", + "atom_sequences_plusplus": "K K Li Li Te Te 4.87 4.87 7.76 90 90 90", + "crystal_text_llm": "4.9 4.9 7.8\n90 90 90\nK\n0.75 0.75 0.33\nK\n0.25 0.25 0.67\nLi\n0.75 0.25 0.00\nLi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.80\nTe\n0.25 0.25 0.20", + "slices": "K K Li Li Te Te 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "C2/c\nLa (2e) [Si]1[Si][Si]2[La@@]34[Si]1[Si][Si][Si]4[Si][Si][Si]3[Si][Si]2\nSi (4f) [Si][Si]([La])([La])([Si])[Si]", + "composition": "La2Si4", + "cif_symmetrized": "data_LaSi2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 13.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LaSi2\n_chemical_formula_sum 'La4 Si8'\n_cell_volume 261.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 4 0.0 0.0 0.0 1.0\n Si Si1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_LaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 7.57\n_cell_angle_alpha 106.92\n_cell_angle_beta 106.92\n_cell_angle_gamma 89.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2\n_chemical_formula_sum 'La2 Si4'\n_cell_volume 130.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.25 0.75 0.5 1.0\n La La1 1 1.0 0.0 0.0 1.0\n Si Si2 1 0.66 0.17 0.33 1.0\n Si Si3 1 0.58 0.58 0.17 1.0\n Si Si4 1 0.83 0.34 0.67 1.0\n Si Si5 1 0.42 0.42 0.83 1.0\n", + "zmatrix": "La\nLa 1 5.9\nSi 2 3.2 1 23\nSi 3 2.4 1 65 2 0\nSi 3 2.3 1 69 4 136\nSi 5 2.4 1 65 3 -136", + "mbid": "mb-log-kvrh-03611", + "atom_sequences": "La La Si Si Si Si", + "atom_sequences_plusplus": "La La Si Si Si Si 4.35 4.35 7.57 106 106 89", + "crystal_text_llm": "4.3 4.3 7.6\n106 106 89\nLa\n0.25 0.75 0.50\nLa\n1.00 0.00 0.00\nSi\n0.66 0.17 0.33\nSi\n0.58 0.58 0.17\nSi\n0.83 0.34 0.67\nSi\n0.42 0.42 0.83", + "slices": "La La Si Si Si Si 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 5 o o o 0 5 o + o 1 4 o - - 1 4 o o - 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 5 o - - 1 5 o o - 1 5 + - - 1 5 + o - 1 2 o o o 1 2 + o o 2 3 o - o 2 3 o o o 2 4 o o o 3 5 o o - 4 5 o o o 4 5 + o o " + }, + { + "local_env": "I4/mcm\nGa (2a) [Ga]12[Ga]3[Hf]4562[Hf]278[Ga]1[Hf]192[Hf]23([Hf@]35[Hf@]47[Hf@]923)[Hf@]681\nHf (4h) [Hf]12[Hf]3[Hf]451[Ga]1[Hf]675[Hf]523[Hf@@]2([Hf@@]35[Ga]1[Hf]23)[Ga]7[Ga]46", + "composition": "Ga2Hf4", + "cif_symmetrized": "data_Hf2Ga\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.71\n_cell_length_b 6.71\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Hf2Ga\n_chemical_formula_sum 'Hf8 Ga4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 8 0.15 0.35 0.5 1.0\n Ga Ga1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Hf2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 76.29\n_cell_angle_beta 60.86\n_cell_angle_gamma 60.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ga\n_chemical_formula_sum 'Hf4 Ga2'\n_cell_volume 119.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.15 0.5 0.19 1.0\n Hf Hf3 1 0.35 0.81 0.5 1.0\n Hf Hf4 1 0.65 0.19 0.5 1.0\n Hf Hf5 1 0.85 0.5 0.81 1.0\n Ga Ga0 1 0.25 0.0 0.0 1.0\n Ga Ga1 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 2 2.9 1 64\nHf 3 3.4 2 64 1 -180\nGa 1 2.9 3 98 2 177\nGa 5 2.6 3 33 1 111", + "mbid": "mb-log-kvrh-03612", + "atom_sequences": "Hf Hf Hf Hf Ga Ga", + "atom_sequences_plusplus": "Hf Hf Hf Hf Ga Ga 5.29 5.43 5.43 76 60 60", + "crystal_text_llm": "5.3 5.4 5.4\n76 60 60\nHf\n0.15 0.50 0.19\nHf\n0.35 0.81 0.50\nHf\n0.65 0.19 0.50\nHf\n0.85 0.50 0.81\nGa\n0.25 0.00 0.00\nGa\n0.75 0.00 0.00", + "slices": "Hf Hf Hf Hf Ga Ga 0 4 o o o 0 4 o + o 0 2 - o o 0 2 o o o 0 5 - + o 0 5 o o o 0 1 - o o 0 1 o o o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 - + + 1 5 o + o 1 4 o + o 1 4 o + + 2 4 o o + 2 4 + o o 2 3 - o o 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nGe (2c) [Th]12[Th]3[Ge]4[Ge@@]56[Ge]1[Th]([Ge]25)[Th]4[Ge]36\nS (2e) S1[Th]234S[Th@@]56[Th@@]71[S]145[Th@@]7(S2)[Th@]61S3\nTh (2e) [S][Th]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", + "composition": "Ge2S2Th2", + "cif_symmetrized": "data_ThGeS\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 17.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ThGeS\n_chemical_formula_sum 'Th4 Ge4 S4'\n_cell_volume 270.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.14 1.0\n Ge Ge1 4 0.0 0.5 0.0 1.0\n S S2 4 0.0 0.0 0.31 1.0\n", + "cif_p1": "data_ThGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.03\n_cell_angle_alpha 102.69\n_cell_angle_beta 102.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGeS\n_chemical_formula_sum 'Th2 Ge2 S2'\n_cell_volume 135.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.86 0.86 0.72 1.0\n Th Th5 1 0.14 0.14 0.28 1.0\n Ge Ge2 1 0.5 0.0 0.0 1.0\n Ge Ge3 1 0.0 0.5 0.0 1.0\n S S0 1 0.69 0.69 0.37 1.0\n S S1 1 0.31 0.31 0.63 1.0\n", + "zmatrix": "Th\nTh 1 4.7\nGe 2 3.1 1 110\nGe 3 2.8 2 63 1 -101\nS 2 2.9 1 37 3 -29\nS 1 2.9 2 37 5 180", + "mbid": "mb-log-kvrh-03619", + "atom_sequences": "Th Th Ge Ge S S", + "atom_sequences_plusplus": "Th Th Ge Ge S S 3.97 3.97 9.03 102 102 90", + "crystal_text_llm": "4.0 4.0 9.0\n102 102 89\nTh\n0.86 0.86 0.72\nTh\n0.14 0.14 0.28\nGe\n0.50 0.00 0.00\nGe\n0.00 0.50 0.00\nS\n0.69 0.69 0.37\nS\n0.31 0.31 0.63", + "slices": "Th Th Ge Ge S S 0 4 o o o 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o + + 0 2 + + + 0 3 + o + 0 3 + + + 1 3 o - o 1 3 o o o 1 2 - o o 1 2 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Ga]1=[Ga][Ga]2[Pr@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Pr@]45[Pr]673[Ga]2[Pr]236[Ga]1[Pr@]42[Pr]5[Pr]73", + "composition": "Ga2Pr", + "cif_symmetrized": "data_PrGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrGa2\n_chemical_formula_sum 'Pr1 Ga2'\n_cell_volume 69.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrGa2\n_chemical_formula_sum 'Pr1 Ga2'\n_cell_volume 69.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.67 0.33 0.5 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Pr\nGa 1 3.3\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-03620", + "atom_sequences": "Pr Ga Ga", + "atom_sequences_plusplus": "Pr Ga Ga 4.3 4.3 4.35 90 90 120", + "crystal_text_llm": "4.3 4.3 4.4\n90 90 119\nPr\n0.00 0.00 0.00\nGa\n0.67 0.33 0.50\nGa\n0.33 0.67 0.50", + "slices": "Pr Ga Ga 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "I4/mcm\nBa (2a) N1=[Co]N=[Co]N([Co]=N[Co]1)[Ba]N1[Co]N=[Co]N=[Co]N=[Co]1\nN (4h) [Co]N1[Co][Co]1\nCo (4h) [N][Co](=[N])[N]", + "composition": "Ba2Co4N4", + "cif_symmetrized": "data_Ba(CoN)2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ba(CoN)2\n_chemical_formula_sum 'Ba4 Co8 N8'\n_cell_volume 338.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.25 1.0\n Co Co1 8 0.13 0.37 0.0 1.0\n N N2 8 0.16 0.34 0.5 1.0\n", + "cif_p1": "data_Ba(CoN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.09\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 43.3\n_cell_angle_gamma 60.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CoN)2\n_chemical_formula_sum 'Ba2 Co4 N4'\n_cell_volume 169.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.25 1.0\n Ba Ba1 1 0.0 0.0 0.75 1.0\n Co Co2 1 0.74 0.5 0.63 1.0\n Co Co3 1 0.26 0.5 0.37 1.0\n Co Co4 1 0.26 0.24 0.87 1.0\n Co Co5 1 0.74 0.76 0.13 1.0\n N N6 1 0.67 0.5 0.16 1.0\n N N7 1 0.33 0.5 0.84 1.0\n N N8 1 0.33 0.17 0.34 1.0\n N N9 1 0.67 0.83 0.66 1.0\n", + "zmatrix": "Ba\nBa 1 4.6\nCo 2 6.2 1 112\nCo 2 4.5 1 60 3 11\nCo 2 3.3 3 22 4 -162\nCo 4 3.4 3 68 5 -180\nN 4 1.8 6 20 3 -81\nN 3 1.8 5 20 4 81\nN 4 1.8 7 129 2 -47\nN 3 1.8 8 129 6 76", + "mbid": "mb-log-kvrh-03641", + "atom_sequences": "Ba Ba Co Co Co Co N N N N", + "atom_sequences_plusplus": "Ba Ba Co Co Co Co N N N N 6.28 6.09 9.14 90 43 60", + "crystal_text_llm": "6.3 6.1 9.1\n89 43 60\nBa\n0.00 0.00 0.25\nBa\n0.00 0.00 0.75\nCo\n0.74 0.50 0.63\nCo\n0.26 0.50 0.37\nCo\n0.26 0.24 0.87\nCo\n0.74 0.76 0.13\nN\n0.67 0.50 0.16\nN\n0.33 0.50 0.84\nN\n0.33 0.17 0.34\nN\n0.67 0.83 0.66", + "slices": "Ba Ba Co Co Co Co N N N N 0 7 o - - 0 7 - o o 0 5 - - o 0 5 o - o 0 3 o - o 0 3 - o o 0 9 - - o 0 9 o - - 0 8 - o o 0 8 o o o 0 4 - o o 0 4 o o - 0 2 o - - 0 2 - o o 0 6 o - o 0 6 - o o 1 3 o - o 1 3 - o + 1 9 - - o 1 9 o - o 1 7 o - o 1 7 - o o 1 5 - - + 1 5 o - o 1 4 - o o 1 4 o o o 1 8 - o + 1 8 o o o 1 6 o - o 1 6 - o + 1 2 o - o 1 2 - o o 2 7 o o o 2 8 + o o 2 9 o o o 3 8 o o o 3 9 - o o 3 6 o o o 4 9 o - o 4 6 - o + 4 7 o o o 5 6 o o o 5 7 + o - 5 8 o + o " + }, + { + "local_env": "P4/nmm\nCd (2a) [K][Cd]1[Sb]2[Cd][Sb]3[Cd]42([Sb]1[Cd][Sb]4[Cd]3([K])[K])[K]\nSb (2c) [K][Cd][Sb]([Cd]([K])[K])[Cd].[K][Cd].[K]\nK (2c) [K][Sb]1[Cd][Sb][Cd][Sb][Cd][Sb][Cd]1.[K][Sb]([K])[K].[K]", + "composition": "Cd2K2Sb2", + "cif_symmetrized": "data_KCdSb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 8.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KCdSb\n_chemical_formula_sum 'K2 Cd2 Sb2'\n_cell_volume 197.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.79 1.0\n", + "cif_p1": "data_KCdSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 8.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCdSb\n_chemical_formula_sum 'K2 Cd2 Sb2'\n_cell_volume 197.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.34 1.0\n K K1 1 0.25 0.25 0.66 1.0\n Cd Cd2 1 0.75 0.25 0.0 1.0\n Cd Cd3 1 0.25 0.75 0.0 1.0\n Sb Sb4 1 0.75 0.75 0.79 1.0\n Sb Sb5 1 0.25 0.25 0.21 1.0\n", + "zmatrix": "K\nK 1 4.3\nCd 1 3.8 2 96\nCd 3 3.4 1 63 2 93\nSb 2 3.6 1 55 3 153\nSb 3 3.0 4 55 1 75", + "mbid": "mb-log-kvrh-03642", + "atom_sequences": "K K Cd Cd Sb Sb", + "atom_sequences_plusplus": "K K Cd Cd Sb Sb 4.85 4.85 8.41 90 90 90", + "crystal_text_llm": "4.9 4.9 8.4\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nCd\n0.75 0.25 0.00\nCd\n0.25 0.75 0.00\nSb\n0.75 0.75 0.79\nSb\n0.25 0.25 0.21", + "slices": "K K Cd Cd Sb Sb 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Tm@]123[Tm@]45[Tm@]63[Tm]378[Tm@]92[Tm@]21[Tm@]14[Tm]4%105[Tm]567[Al]6784[Tm]421[Tm]396[Tm]%10574\nN (1b) [Tm][N]([Tm]1[Tm][Tm]1)([Tm])[Tm]\nTm (3c) [N][Tm][N]", + "composition": "AlNTm3", + "cif_symmetrized": "data_Tm3AlN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Tm3AlN\n_chemical_formula_sum 'Tm3 Al1 N1'\n_cell_volume 102.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Tm3AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm3AlN\n_chemical_formula_sum 'Tm3 Al1 N1'\n_cell_volume 102.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.0 1.0\n Tm Tm1 1 0.5 0.0 0.5 1.0\n Tm Tm2 1 0.0 0.5 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Tm\nTm 1 3.3\nTm 1 3.3 2 60\nAl 1 3.3 2 60 3 -71\nN 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-03643", + "atom_sequences": "Tm Tm Tm Al N", + "atom_sequences_plusplus": "Tm Tm Tm Al N 4.69 4.69 4.69 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nTm\n0.50 0.50 0.00\nTm\n0.50 0.00 0.50\nTm\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Tm Tm Tm Al N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O]\nO (1b) O=[Ti]\nTi (1b) [O][Ti]([O])([O])([O])[O]\nO (2c) [Pb]1O[Ti]2O[Pb]O[Ti](O1)O2", + "composition": "O3PbTi", + "cif_symmetrized": "data_TiPbO3\n_symmetry_space_group_name_H-M P4mm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 99\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 68.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.52 1.0\n Pb Pb1 1 0.0 0.0 0.97 1.0\n O O2 2 0.0 0.5 0.63 1.0\n O O3 1 0.5 0.5 0.14 1.0\n", + "cif_p1": "data_TiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 68.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.52 1.0\n Pb Pb1 1 0.0 0.0 0.97 1.0\n O O2 1 0.5 0.5 0.14 1.0\n O O3 1 0.0 0.5 0.63 1.0\n O O4 1 0.5 0.0 0.63 1.0\n", + "zmatrix": "Ti\nPb 1 3.4\nO 1 1.8 2 127\nO 1 2.0 2 46 3 72\nO 1 2.0 2 46 4 -145", + "mbid": "mb-log-kvrh-03647", + "atom_sequences": "Ti Pb O O O", + "atom_sequences_plusplus": "Ti Pb O O O 3.86 3.86 4.63 90 90 90", + "crystal_text_llm": "3.9 3.9 4.6\n90 90 90\nTi\n0.50 0.50 0.52\nPb\n0.00 0.00 0.97\nO\n0.50 0.50 0.14\nO\n0.00 0.50 0.63\nO\n0.50 0.00 0.63", + "slices": "Ti Pb O O O 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 o o o 1 2 - - + 1 2 - o + 1 2 o - + 1 2 o o + 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Fdd2\nPt (2a) F[Pt](F)(F)(F)(F)F\nF (4b) F[Pt]\nF (4b) F[Pt](F)F.F[Pt]", + "composition": "F8Pt2", + "cif_symmetrized": "data_PtF4\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 9.48\n_cell_length_b 9.68\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt8 F32'\n_cell_volume 548.94\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x+1/2, y+1/2, z'\n 14 '-x+1/2, -y+1/2, z'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 8 0.0 0.0 0.25 1.0\n F F1 16 0.11 0.41 0.49 1.0\n F F2 16 0.11 0.41 0.96 1.0\n", + "cif_p1": "data_PtF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 5.6\n_cell_length_c 5.69\n_cell_angle_alpha 106.28\n_cell_angle_beta 106.28\n_cell_angle_gamma 115.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt2 F8'\n_cell_volume 137.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt8 1 0.75 0.25 0.5 1.0\n Pt Pt9 1 0.0 0.0 0.0 1.0\n F F0 1 0.99 0.76 0.18 1.0\n F F1 1 0.58 0.81 0.82 1.0\n F F2 1 0.03 0.31 0.32 1.0\n F F3 1 0.99 0.72 0.68 1.0\n F F4 1 0.06 0.28 0.82 1.0\n F F5 1 0.47 0.24 0.18 1.0\n F F6 1 0.56 0.83 0.32 1.0\n F F7 1 0.51 0.24 0.68 1.0\n", + "zmatrix": "Pt\nPt 1 3.7\nF 1 3.8 2 82\nF 1 3.8 2 73 3 81\nF 2 2.0 4 32 1 156\nF 1 2.1 4 47 3 46\nF 5 2.9 4 66 2 118\nF 1 2.0 2 25 6 -54\nF 4 2.9 3 33 8 -90\nF 1 1.9 8 90 6 91", + "mbid": "mb-log-kvrh-03663", + "atom_sequences": "Pt Pt F F F F F F F F", + "atom_sequences_plusplus": "Pt Pt F F F F F F F F 5.6 5.6 5.69 106 106 115", + "crystal_text_llm": "5.6 5.6 5.7\n106 106 115\nPt\n0.75 0.25 0.50\nPt\n0.00 0.00 0.00\nF\n0.99 0.76 0.18\nF\n0.58 0.81 0.82\nF\n0.03 0.31 0.32\nF\n0.99 0.72 0.68\nF\n0.06 0.28 0.82\nF\n0.47 0.24 0.18\nF\n0.56 0.83 0.32\nF\n0.51 0.24 0.68", + "slices": "Pt Pt F F F F F F F F 0 7 o o o 0 9 o o o 0 5 o o o 0 8 o - o 0 4 + o o 0 6 + o o 1 3 - - - 1 6 o o - 1 4 o o o 1 5 - - - 1 2 - - o 1 7 o o o " + }, + { + "local_env": "R3c\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (6b) [Li]O[Nb].[Li][Nb]", + "composition": "Li2Nb2O6", + "cif_symmetrized": "data_LiNbO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 14.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li6 Nb6 O18'\n_cell_volume 333.8\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.28 1.0\n Nb Nb1 6 0.0 0.0 0.0 1.0\n O O2 18 0.05 0.34 0.06 1.0\n", + "cif_p1": "data_LiNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 55.68\n_cell_angle_beta 55.68\n_cell_angle_gamma 55.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li2 Nb2 O6'\n_cell_volume 111.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.28 0.28 1.0\n Li Li1 1 0.78 0.78 0.78 1.0\n Nb Nb8 1 0.0 0.0 0.0 1.0\n Nb Nb9 1 0.5 0.5 0.5 1.0\n O O2 1 0.11 0.36 0.72 1.0\n O O3 1 0.72 0.11 0.36 1.0\n O O4 1 0.36 0.72 0.11 1.0\n O O5 1 0.86 0.61 0.22 1.0\n O O6 1 0.22 0.86 0.61 1.0\n O O7 1 0.61 0.22 0.86 1.0\n", + "zmatrix": "Li\nLi 1 7.1\nNb 1 4.0 2 180\nNb 1 3.1 2 0 3 90\nO 4 2.2 1 47 2 20\nO 4 2.2 1 47 5 120\nO 4 2.2 1 47 6 120\nO 4 1.9 7 89 6 90\nO 4 1.9 5 89 7 90\nO 4 1.9 6 89 5 90", + "mbid": "mb-log-kvrh-03664", + "atom_sequences": "Li Li Nb Nb O O O O O O", + "atom_sequences_plusplus": "Li Li Nb Nb O O O O O O 5.59 5.59 5.59 55 55 55", + "crystal_text_llm": "5.6 5.6 5.6\n55 55 55\nLi\n0.28 0.28 0.28\nLi\n0.78 0.78 0.78\nNb\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.11 0.36 0.72\nO\n0.72 0.11 0.36\nO\n0.36 0.72 0.11\nO\n0.86 0.61 0.22\nO\n0.22 0.86 0.61\nO\n0.61 0.22 0.86", + "slices": "Li Li Nb Nb O O O O O O 0 8 o - o 0 7 - o o 0 4 o o o 0 9 o o - 0 5 o o o 0 6 o o o 1 6 o o + 1 9 o + o 1 4 + o o 1 7 o o + 1 5 o + o 1 8 + o o 2 7 - - o 2 9 - o - 2 5 - o o 2 8 o - - 2 6 o - o 2 4 o o - 3 4 o o o 3 6 o o o 3 8 o o o 3 5 o o o 3 9 o o o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nAs (1a) [Ca][As]([Ca])[Ca].[Ca].[Ca].[Ca]\nBr (3c) [Ca]Br.[Ca].[Ca].[Ca]\nCa (3d) [As][Ca]Br.[As].[Br].[Br].[Br]", + "composition": "AsBr3Ca3", + "cif_symmetrized": "data_Ca3AsBr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ca3AsBr3\n_chemical_formula_sum 'Ca3 As1 Br3'\n_cell_volume 212.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n Br Br2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3AsBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3AsBr3\n_chemical_formula_sum 'Ca3 As1 Br3'\n_cell_volume 212.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.5 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n As As3 1 0.0 0.0 0.0 1.0\n Br Br4 1 0.0 0.5 0.5 1.0\n Br Br5 1 0.5 0.0 0.5 1.0\n Br Br6 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 4.2\nCa 1 4.2 2 60\nAs 1 3.0 2 45 3 55\nBr 2 3.0 3 45 4 180\nBr 1 3.0 3 45 4 180\nBr 1 3.0 2 45 5 -90", + "mbid": "mb-log-kvrh-03665", + "atom_sequences": "Ca Ca Ca As Br Br Br", + "atom_sequences_plusplus": "Ca Ca Ca As Br Br Br 5.97 5.97 5.97 90 90 90", + "crystal_text_llm": "6.0 6.0 6.0\n90 90 90\nCa\n0.50 0.00 0.00\nCa\n0.00 0.50 0.00\nCa\n0.00 0.00 0.50\nAs\n0.00 0.00 0.00\nBr\n0.00 0.50 0.50\nBr\n0.50 0.00 0.50\nBr\n0.50 0.50 0.00", + "slices": "Ca Ca Ca As Br Br Br 0 3 o o o 0 3 + o o 0 6 o - o 0 6 o o o 0 5 o o - 0 5 o o o 1 6 - o o 1 6 o o o 1 3 o o o 1 3 o + o 1 4 o o - 1 4 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P6_3/mmc\nS (2b) [Hf@@]123[Hf@@]45[Hf@@]62S2734[Hf@@]31[Hf@@]52[Hf@@]673\nHf (4f) [S@@]12[Hf@]34[Hf@@]51[Hf@@]16[Hf]785[Hf]59%102[Hf]247[Hf@@]43[S@]9[Hf@]34[Hf]8%102[Hf@]63[S@@]15", + "composition": "Hf4S2", + "cif_symmetrized": "data_Hf2S\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 11.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Hf2S\n_chemical_formula_sum 'Hf4 S2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.4 1.0\n S S1 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Hf2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 11.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2S\n_chemical_formula_sum 'Hf4 S2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.67 0.33 0.9 1.0\n Hf Hf3 1 0.33 0.67 0.4 1.0\n Hf Hf4 1 0.67 0.33 0.6 1.0\n Hf Hf5 1 0.33 0.67 0.1 1.0\n S S0 1 0.0 0.0 0.75 1.0\n S S1 1 0.0 0.0 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 6.2\nHf 2 3.1 1 21\nHf 2 3.5 3 140 1 180\nS 3 2.6 1 48 2 -60\nS 4 2.6 2 48 3 60", + "mbid": "mb-log-kvrh-03671", + "atom_sequences": "Hf Hf Hf Hf S S", + "atom_sequences_plusplus": "Hf Hf Hf Hf S S 3.39 3.39 11.79 90 90 120", + "crystal_text_llm": "3.4 3.4 11.8\n90 90 120\nHf\n0.67 0.33 0.90\nHf\n0.33 0.67 0.40\nHf\n0.67 0.33 0.60\nHf\n0.33 0.67 0.10\nS\n0.00 0.00 0.75\nS\n0.00 0.00 0.25", + "slices": "Hf Hf Hf Hf S S 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 o - + 0 3 + o + 1 2 - o o 1 2 o o o 1 2 o + o 1 5 o + o 1 5 o o o 1 5 + + o 2 4 o o o 2 4 + o o 2 4 + + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "I4/mmm\nBe (1a) [Be]1[Pd]234[Be][Pd@]56[Pd]781[Be][Pd@@]4([Pd@@]17[Pd@]36[Be]1)[Pd@]18[Pd@@]25[Be]1\nPd (2e) [Be]1[Pd@@]23[Be][Pd]456[Pd]71([Pd@@]12[Pd@@]23[Pd@]3([Pd@@]71[Pd]3)[Pd@]52[Be]6)[Be]4", + "composition": "BePd2", + "cif_symmetrized": "data_BePd2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.77\n_cell_length_b 2.77\n_cell_length_c 9.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BePd2\n_chemical_formula_sum 'Be2 Pd4'\n_cell_volume 76.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_BePd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 2.77\n_cell_length_c 5.34\n_cell_angle_alpha 105.06\n_cell_angle_beta 105.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePd2\n_chemical_formula_sum 'Be1 Pd2'\n_cell_volume 38.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.36 0.36 0.71 1.0\n Pd Pd2 1 0.64 0.64 0.29 1.0\n", + "zmatrix": "Be\nPd 1 3.5\nPd 1 2.4 2 54", + "mbid": "mb-log-kvrh-03676", + "atom_sequences": "Be Pd Pd", + "atom_sequences_plusplus": "Be Pd Pd 2.77 2.77 5.34 105 105 90", + "crystal_text_llm": "2.8 2.8 5.3\n105 105 90\nBe\n0.00 0.00 0.00\nPd\n0.36 0.36 0.71\nPd\n0.64 0.64 0.29", + "slices": "Be Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nO (2c) [B]O[B].[B]\nB (6h) [B][B]12B3[B]B2B1[B]3\nB (6h) [O][B]12B3[B]B2B1[B]3", + "composition": "B12O2", + "cif_symmetrized": "data_B6O\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 5.39\n_cell_length_b 5.39\n_cell_length_c 12.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural B6O\n_chemical_formula_sum 'B36 O6'\n_cell_volume 310.35\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 18 0.02 0.51 0.31 1.0\n B B1 18 0.11 0.22 0.89 1.0\n O O2 6 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_B6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 63.11\n_cell_angle_beta 63.11\n_cell_angle_gamma 63.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6O\n_chemical_formula_sum 'B12 O2'\n_cell_volume 103.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.8 0.32 0.8 1.0\n B B1 1 0.8 0.8 0.32 1.0\n B B2 1 0.32 0.8 0.8 1.0\n B B3 1 0.68 0.2 0.2 1.0\n B B4 1 0.2 0.68 0.2 1.0\n B B5 1 0.2 0.2 0.68 1.0\n B B6 1 1.0 0.67 1.0 1.0\n B B7 1 1.0 1.0 0.67 1.0\n B B8 1 0.67 1.0 1.0 1.0\n B B9 1 0.33 0.0 0.0 1.0\n B B10 1 0.0 0.33 0.0 1.0\n B B11 1 0.0 0.0 0.33 1.0\n O O12 1 0.38 0.38 0.38 1.0\n O O13 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "B\nB 1 2.6\nB 2 2.6 1 60\nB 2 3.8 1 70 3 -102\nB 4 2.6 2 70 3 58\nB 4 2.6 5 60 3 67\nB 1 3.1 2 83 3 -86\nB 7 1.8 2 55 3 -113\nB 8 1.8 7 60 3 57\nB 4 3.1 6 83 5 -86\nB 10 1.8 5 55 6 113\nB 10 1.8 11 60 6 57\nO 6 1.5 4 31 5 -17\nO 3 1.5 2 31 1 -17", + "mbid": "mb-log-kvrh-03680", + "atom_sequences": "B B B B B B B B B B B B O O", + "atom_sequences_plusplus": "B B B B B B B B B B B B O O 5.15 5.15 5.15 63 63 63", + "crystal_text_llm": "5.2 5.2 5.2\n63 63 63\nB\n0.80 0.32 0.80\nB\n0.80 0.80 0.32\nB\n0.32 0.80 0.80\nB\n0.68 0.20 0.20\nB\n0.20 0.68 0.20\nB\n0.20 0.20 0.68\nB\n1.00 0.67 1.00\nB\n1.00 1.00 0.67\nB\n0.67 1.00 1.00\nB\n0.33 0.00 0.00\nB\n0.00 0.33 0.00\nB\n0.00 0.00 0.33\nO\n0.38 0.38 0.38\nO\n0.62 0.62 0.62", + "slices": "B B B B B B B B B B B B O O 0 8 o - o 0 3 o o + 0 13 o o o 0 7 o - o 0 5 + o o 0 10 + o + 1 13 o o o 1 8 o o - 1 6 o o - 1 4 + o o 1 11 + + o 1 3 o + o 2 6 - o o 2 4 o o + 2 7 - o o 2 13 o o o 2 9 o + + 2 5 o + o 3 8 o - - 3 12 o o o 3 11 + o o 3 10 + o o 4 6 - o - 4 11 o + o 4 12 o o o 4 9 o + o 5 7 - - o 5 10 o o + 5 9 o o + 5 12 o o o 6 10 + o + 6 8 o o o 6 7 o o o 7 8 o o o 7 11 + + o 8 9 o + + 9 11 o o o 9 10 o o o 10 11 o o o " + }, + { + "local_env": "I4/mmm\nTa (1a) [Ni]1[Ni]2[Ni]34[Ni][Ni]5[Ni]61[Ni]1[Ta]725([Ni]6[Ni]37)[Ni]41\nNi (2e) [Ni]1[Ta]23[Ni][Ta]456[Ta]781[Ni]19%104[Ni]2[Ta]289[Ni]57[Ta]6%102[Ni]31", + "composition": "Ni2Ta", + "cif_symmetrized": "data_TaNi2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TaNi2\n_chemical_formula_sum 'Ta2 Ni4'\n_cell_volume 79.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_TaNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 4.54\n_cell_angle_alpha 110.44\n_cell_angle_beta 110.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNi2\n_chemical_formula_sum 'Ta1 Ni2'\n_cell_volume 39.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.33 0.33 0.67 1.0\n Ni Ni1 1 0.67 0.67 0.33 1.0\n", + "zmatrix": "Ta\nNi 1 2.6\nNi 1 2.6 2 60", + "mbid": "mb-log-kvrh-03691", + "atom_sequences": "Ta Ni Ni", + "atom_sequences_plusplus": "Ta Ni Ni 3.17 3.17 4.54 110 110 90", + "crystal_text_llm": "3.2 3.2 4.5\n110 110 89\nTa\n0.00 0.00 0.00\nNi\n0.33 0.33 0.67\nNi\n0.67 0.67 0.33", + "slices": "Ta Ni Ni 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P-62m\nTe (1b) [Te]1[Lu@]23[Lu@]41[Lu@@]12[Lu]2[Lu]1[Lu@@]12[Lu]2[Lu@]34[Lu]12\nLu (2c) [Lu]12[Lu]345[Lu]678[Lu@@]91[Lu]1%10%11[Lu@@]%122[Lu]2%134[Lu]436[Lu]5712[Lu]%11%12%13[Lu]4[Lu@]89%10\nLu (3f) [Te]1[Lu]23[Lu]4[Lu]567[Lu]89%101[Lu]135[Lu]359[Lu]2[Lu]5[Lu]([Te]8)([Lu]6%1013)[Lu]47\nLu (3g) [Te]1[Lu@@]23[Lu@@]41[Lu]156[Lu]782[Lu]293[Lu@@]37[Lu]7%109[Lu]958[Lu]563[Lu]341[Lu]([Lu]27)[Lu]%10953", + "composition": "Lu8Te", + "cif_symmetrized": "data_Lu8Te\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 9.03\n_cell_length_b 9.03\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Lu8Te\n_chemical_formula_sum 'Lu8 Te1'\n_cell_volume 261.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.28 0.0 1.0\n Lu Lu1 3 0.0 0.61 0.5 1.0\n Lu Lu2 2 0.33 0.67 0.0 1.0\n Te Te3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Lu8Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03\n_cell_length_b 9.03\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu8Te\n_chemical_formula_sum 'Lu8 Te1'\n_cell_volume 261.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.72 0.72 0.0 1.0\n Lu Lu2 1 0.0 0.28 0.0 1.0\n Lu Lu3 1 0.61 0.0 0.5 1.0\n Lu Lu4 1 0.39 0.39 0.5 1.0\n Lu Lu5 1 0.0 0.61 0.5 1.0\n Lu Lu6 1 0.33 0.67 0.0 1.0\n Lu Lu7 1 0.67 0.33 0.0 1.0\n Lu Lu8 1 0.28 0.0 0.0 1.0\n Te Te0 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 5.7\nLu 1 6.4 2 75\nLu 1 3.6 2 38 3 -40\nLu 2 3.6 4 85 1 -86\nLu 2 3.3 1 30 4 122\nLu 1 3.3 3 17 4 -119\nLu 7 3.3 3 65 4 -62\nTe 2 3.1 8 46 4 -85", + "mbid": "mb-log-kvrh-03703", + "atom_sequences": "Lu Lu Lu Lu Lu Lu Lu Lu Te", + "atom_sequences_plusplus": "Lu Lu Lu Lu Lu Lu Lu Lu Te 9.03 9.03 3.69 90 90 120", + "crystal_text_llm": "9.0 9.0 3.7\n90 90 119\nLu\n0.72 0.72 0.00\nLu\n0.00 0.28 0.00\nLu\n0.61 0.00 0.50\nLu\n0.39 0.39 0.50\nLu\n0.00 0.61 0.50\nLu\n0.33 0.67 0.00\nLu\n0.67 0.33 0.00\nLu\n0.28 0.00 0.00\nTe\n0.00 0.00 0.50", + "slices": "Lu Lu Lu Lu Lu Lu Lu Lu Te 0 3 o o - 0 3 o o o 0 5 o o o 0 2 o + - 0 2 o + o 0 4 + o - 0 4 + o o 0 6 o o o 0 8 + + - 0 8 + + o 0 0 o o + 1 2 - o - 1 2 - o o 1 4 o o - 1 4 o o o 1 6 - o o 1 8 o o - 1 8 o o o 1 3 o o - 1 3 o o o 1 1 o o + 1 5 o o o 2 5 o - o 2 5 o - + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 2 o o + 2 8 + o o 3 8 o o o 3 5 o o o 3 5 o o + 3 6 o o o 3 6 o o + 3 7 o o o 3 7 o o + 3 3 o o + 4 6 - o o 4 6 - o + 4 8 o + o 4 7 o + o 4 7 o + + 4 5 o o o 4 5 o o + 4 4 o o + 5 7 o + o 5 5 o o + 6 7 o o o 6 6 o o + 7 8 o o - 7 8 o o o 7 7 o o + 8 8 o o + " + }, + { + "local_env": "Cmcm\nGe (2c) [Ca]1[Ni]234[Ca][Ni]561[Ge]14[Ni]4([Ge]2)([Ge]6)[Ca][Ni]1([Ge]3)([Ge]5)[Ca]4\nGe (2c) [Ca][Ge@]12[Ge][Ca][Ni@]32[Ca][Ge]1[Ca]3\nNi (2c) [Ca][Ge]1[Ca][Ge@@]2([Ni]1([Ge])([Ge])[Ge][Ca]2)[Ca]\nCa (2c) [Ge]1=[Ge][Ni]2=[Ge][Ni](=[Ge]1)[Ge][Ni]1[Ge][Ni]([Ge]2)[Ge]2[Ca][Ge]1[Ge]2", + "composition": "Ca2Ge4Ni2", + "cif_symmetrized": "data_CaNiGe2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.23\n_cell_length_b 17.34\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural CaNiGe2\n_chemical_formula_sum 'Ca4 Ni4 Ge8'\n_cell_volume 299.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.11 0.75 1.0\n Ni Ni1 4 0.0 0.32 0.75 1.0\n Ge Ge2 4 0.0 0.25 0.25 1.0\n Ge Ge3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_CaNiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.23\n_cell_length_c 8.92\n_cell_angle_alpha 103.71\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiGe2\n_chemical_formula_sum 'Ca2 Ni2 Ge4'\n_cell_volume 149.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.89 0.78 1.0\n Ca Ca1 1 0.75 0.11 0.22 1.0\n Ni Ni2 1 0.75 0.32 0.64 1.0\n Ni Ni3 1 0.25 0.68 0.36 1.0\n Ge Ge4 1 0.75 0.75 0.5 1.0\n Ge Ge5 1 0.25 0.25 0.5 1.0\n Ge Ge6 1 0.25 0.54 0.09 1.0\n Ge Ge7 1 0.75 0.46 0.91 1.0\n", + "zmatrix": "Ca\nCa 1 5.7\nNi 1 3.2 2 37\nNi 2 3.2 1 37 3 -180\nGe 4 2.4 3 38 1 88\nGe 3 2.4 4 38 5 -180\nGe 4 2.3 2 68 5 139\nGe 3 2.3 1 68 6 -139", + "mbid": "mb-log-kvrh-03705", + "atom_sequences": "Ca Ca Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ca Ca Ni Ni Ge Ge Ge Ge 4.08 4.23 8.92 103 90 90", + "crystal_text_llm": "4.1 4.2 8.9\n103 90 90\nCa\n0.25 0.89 0.78\nCa\n0.75 0.11 0.22\nNi\n0.75 0.32 0.64\nNi\n0.25 0.68 0.36\nGe\n0.75 0.75 0.50\nGe\n0.25 0.25 0.50\nGe\n0.25 0.54 0.09\nGe\n0.75 0.46 0.91", + "slices": "Ca Ca Ni Ni Ge Ge Ge Ge 0 4 - o o 0 4 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 7 - o o 0 7 - + o 0 7 o o o 0 7 o + o 0 5 o o o 0 5 o + o 0 3 o o o 0 6 o o + 0 6 o + + 1 6 o - o 1 6 o o o 1 6 + - o 1 6 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 5 o o o 1 5 + o o 1 7 o - - 1 7 o o - 1 4 o - o 1 4 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 2 7 o o o 3 4 - o o 3 4 o o o 3 6 o o o 3 5 o o o 3 5 o + o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o 6 7 - o - 6 7 o o - " + }, + { + "local_env": "Cmcm\nSr (2c) [Ge]1=[Ge][Ni]2=[Ge][Ni](=[Ge]1)[Ge]1[Sr][Ge]2[Ni]2=[Ge][Ge]=[Ge][Ni]1=[Ge]2\nNi (2c) [Ge][Ni]([Ge])([Ge])([Ge])[Ge]\nGe (2c) [Sr]1[Ni]2[Sr][Ni]1[Ge]12[Ni]2[Sr][Ni]1[Sr]2\nGe (2c) [Sr][Ge@]12[Ge][Sr][Ni@]32[Sr][Ge]1[Sr]3", + "composition": "Ge4Ni2Sr2", + "cif_symmetrized": "data_SrNiGe2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.43\n_cell_length_b 17.35\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrNiGe2\n_chemical_formula_sum 'Sr4 Ni4 Ge8'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.11 0.75 1.0\n Ni Ni1 4 0.0 0.32 0.75 1.0\n Ge Ge2 4 0.0 0.25 0.25 1.0\n Ge Ge3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_SrNiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.43\n_cell_length_c 8.96\n_cell_angle_alpha 104.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiGe2\n_chemical_formula_sum 'Sr2 Ni2 Ge4'\n_cell_volume 161.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.11 0.22 1.0\n Sr Sr7 1 0.25 0.89 0.78 1.0\n Ni Ni0 1 0.75 0.32 0.64 1.0\n Ni Ni1 1 0.25 0.68 0.36 1.0\n Ge Ge2 1 0.75 0.46 0.91 1.0\n Ge Ge3 1 0.25 0.54 0.09 1.0\n Ge Ge4 1 0.75 0.75 0.5 1.0\n Ge Ge5 1 0.25 0.25 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 5.8\nNi 2 3.3 1 36\nNi 1 3.3 2 36 3 -180\nGe 3 2.4 2 67 4 180\nGe 4 2.4 1 67 3 -180\nGe 4 2.4 3 39 2 88\nGe 3 2.4 4 39 7 180", + "mbid": "mb-log-kvrh-03707", + "atom_sequences": "Sr Sr Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sr Sr Ni Ni Ge Ge Ge Ge 4.21 4.43 8.96 104 90 90", + "crystal_text_llm": "4.2 4.4 9.0\n104 90 90\nSr\n0.75 0.11 0.22\nSr\n0.25 0.89 0.78\nNi\n0.75 0.32 0.64\nNi\n0.25 0.68 0.36\nGe\n0.75 0.46 0.91\nGe\n0.25 0.54 0.09\nGe\n0.75 0.75 0.50\nGe\n0.25 0.25 0.50", + "slices": "Sr Sr Ni Ni Ge Ge Ge Ge 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 7 o o o 0 7 + o o 0 4 o - - 0 4 o o - 0 6 o - o 0 6 o o o 0 2 o o o 1 6 - o o 1 6 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 7 o o o 1 7 o + o 1 3 o o o 1 5 o o + 1 5 o + + 2 7 o o o 2 7 + o o 2 6 o - o 2 6 o o o 2 4 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 7 o o o 3 7 o + o 4 5 o o + 4 5 + o + " + }, + { + "local_env": "P4mm\nNd (1a) B12[Pt@]34[Pt@]56[Pt@]73[Pt@]38[Pt@]95[Pt@@]56[Nd]6%10%114[Pt]4%12%13[Pt@@]1([Pt@@]12B5[Pt]6%121B%13[Pt@]89%11)B4[Pt@]73%10\nPt (1b) [Nd][Pt]1234[B@]56[Nd]789[Pt]%10%113[Pt@@]2([Pt@@]21[Pt]47%10[Nd@]692)[Nd@]58%11\nB (1b) [Pt][B]12[Pt]3[Pt]1[Pt][Pt]23\nPt (2c) [Pt]1[Pt]2B3[Pt]1[Pt]1423[Pt]2B4[Pt]1[Pt]2", + "composition": "BNdPt3", + "cif_symmetrized": "data_NdBPt3\n_symmetry_space_group_name_H-M P4mm\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 99\n_chemical_formula_structural NdBPt3\n_chemical_formula_sum 'Nd1 B1 Pt3'\n_cell_volume 83.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.98 1.0\n B B1 1 0.5 0.5 0.69 1.0\n Pt Pt2 2 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.1 1.0\n", + "cif_p1": "data_NdBPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdBPt3\n_chemical_formula_sum 'Nd1 B1 Pt3'\n_cell_volume 83.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.0 0.0 0.98 1.0\n B B0 1 0.5 0.5 0.69 1.0\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.1 1.0\n Pt Pt4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Nd\nB 1 3.2\nPt 2 2.2 1 68\nPt 3 2.9 2 70 1 -138\nPt 2 2.2 3 80 4 -67", + "mbid": "mb-log-kvrh-03708", + "atom_sequences": "Nd B Pt Pt Pt", + "atom_sequences_plusplus": "Nd B Pt Pt Pt 4.05 4.05 5.1 90 90 90", + "crystal_text_llm": "4.1 4.1 5.1\n90 90 90\nNd\n0.00 0.00 0.98\nB\n0.50 0.50 0.69\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.10\nPt\n0.50 0.00 0.50", + "slices": "Nd B Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 - - + 0 3 - o + 0 3 o - + 0 3 o o + 0 4 - o o 0 4 - o + 0 4 o o o 0 4 o o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o + " + }, + { + "local_env": "P-62m\nNi (1a) [Zn]12[Tb]34[Zn]5[Tb]61[Zn]1[Ni]7825[Zn]3[Tb]1([Zn]47)[Zn]68\nNi (2d) [Tb]1234[Tb]567[Zn]891[Tb]1%104[Tb]4%11%123[Zn]325[Tb]2574[Tb]4681[Ni]9%1132[Zn]%10%1254\nTb (3f) [Zn]1[Ni]2[Zn][Ni]345[Tb]672([Ni]1[Zn]3)[Ni]([Zn]7[Ni]6[Zn]4)[Zn]5\nZn (3g) [Zn]12345[Ni]678[Tb]9%10%112[Ni]2%121[Tb]1369[Tb]367[Ni]795[Tb]521[Tb]1%11%12[Ni]24([Tb]8%103[Zn]692)[Zn]751", + "composition": "Ni3Tb3Zn3", + "cif_symmetrized": "data_TbZnNi\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural TbZnNi\n_chemical_formula_sum 'Tb3 Zn3 Ni3'\n_cell_volume 162.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 3 0.0 0.59 0.0 1.0\n Zn Zn1 3 0.0 0.24 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbZnNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbZnNi\n_chemical_formula_sum 'Tb3 Zn3 Ni3'\n_cell_volume 162.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.0 0.59 0.0 1.0\n Tb Tb7 1 0.41 0.41 0.0 1.0\n Tb Tb8 1 0.59 0.0 0.0 1.0\n Zn Zn3 1 0.24 0.0 0.5 1.0\n Zn Zn4 1 0.76 0.76 0.5 1.0\n Zn Zn5 1 0.0 0.24 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.33 0.5 1.0\n Ni Ni2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Tb\nTb 1 3.7\nTb 2 3.7 1 155\nZn 3 3.1 2 54 1 -49\nZn 2 3.1 4 98 3 -96\nZn 4 2.9 1 24 2 160\nNi 6 2.5 4 55 2 71\nNi 5 2.7 4 30 3 -38\nNi 6 2.7 5 30 2 -112", + "mbid": "mb-log-kvrh-03714", + "atom_sequences": "Tb Tb Tb Zn Zn Zn Ni Ni Ni", + "atom_sequences_plusplus": "Tb Tb Tb Zn Zn Zn Ni Ni Ni 7.03 7.03 3.78 90 90 120", + "crystal_text_llm": "7.0 7.0 3.8\n90 90 119\nTb\n0.00 0.59 0.00\nTb\n0.41 0.41 0.00\nTb\n0.59 0.00 0.00\nZn\n0.24 0.00 0.50\nZn\n0.76 0.76 0.50\nZn\n0.00 0.24 0.50\nNi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.50\nNi\n0.33 0.67 0.50", + "slices": "Tb Tb Tb Zn Zn Zn Ni Ni Ni 0 7 - o - 0 7 - o o 0 4 - o - 0 4 - o o 0 6 o + o 0 5 o o - 0 5 o o o 0 3 o + - 0 3 o + o 0 8 o o - 0 8 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 8 o o - 1 8 o o o 1 7 o o - 1 7 o o o 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 2 8 o - - 2 8 o - o 2 7 o o - 2 7 o o o 2 3 o o - 2 3 o o o 2 4 o - - 2 4 o - o 2 5 + o - 2 5 + o o 2 6 + o o 3 4 - - o 3 6 o o o 3 6 o o + 3 5 o o o 3 8 o - o 3 7 o o o 4 8 o o o 4 7 o o o 4 6 + + o 4 6 + + + 4 5 + + o 5 7 - o o 5 6 o o o 5 6 o o + 5 8 o o o " + }, + { + "local_env": "Fddd\nMg (4f) [Mg][Cu]123([Mg])[Mg][Cu]45([Mg])([Mg])[Mg][Cu]5([Mg][Cu]3([Mg]1)([Mg]2)[Mg])([Mg]4)[Mg]\nMg (4g) [Mg][Cu]123[Mg][Cu]456([Mg][Cu]73([Mg]1)([Mg]2)[Mg][Mg][Cu]6([Mg]7)([Mg]4)[Mg]5)[Mg].[Mg]\nCu (4g) [Mg][Cu]123[Mg][Mg][Cu]45([Cu]3([Mg]1)([Mg]2)([Mg]4)[Mg]5)[Mg]", + "composition": "Cu4Mg8", + "cif_symmetrized": "data_Mg2Cu\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.24\n_cell_length_b 9.05\n_cell_length_c 18.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg32 Cu16'\n_cell_volume 868.85\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 16 0.0 0.0 0.08 1.0\n Mg Mg1 16 0.0 0.17 0.5 1.0\n Cu Cu2 16 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Mg2Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 9.53\n_cell_angle_alpha 97.93\n_cell_angle_beta 97.93\n_cell_angle_gamma 119.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg8 Cu4'\n_cell_volume 217.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.46 0.71 0.42 1.0\n Mg Mg1 1 0.29 0.54 0.08 1.0\n Mg Mg2 1 0.54 0.29 0.58 1.0\n Mg Mg3 1 0.71 0.46 0.92 1.0\n Mg Mg4 1 0.29 0.71 0.75 1.0\n Mg Mg5 1 0.96 0.04 0.75 1.0\n Mg Mg6 1 0.71 0.29 0.25 1.0\n Mg Mg7 1 0.04 0.96 0.25 1.0\n Cu Cu8 1 0.0 0.25 0.5 1.0\n Cu Cu9 1 0.75 1.0 1.0 1.0\n Cu Cu10 1 1.0 0.75 0.5 1.0\n Cu Cu11 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 120\nMg 3 3.1 1 120 2 180\nMg 3 3.4 4 63 1 -30\nMg 4 3.4 3 63 5 180\nMg 1 3.4 2 63 3 30\nMg 2 3.4 1 63 5 60\nCu 3 2.7 5 52 1 -67\nCu 4 2.7 5 52 3 142\nCu 1 2.7 7 52 3 67\nCu 2 2.7 7 52 1 -142", + "mbid": "mb-log-kvrh-03718", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu 5.23 5.23 9.53 97 97 119", + "crystal_text_llm": "5.2 5.2 9.5\n97 97 119\nMg\n0.46 0.71 0.42\nMg\n0.29 0.54 0.08\nMg\n0.54 0.29 0.58\nMg\n0.71 0.46 0.92\nMg\n0.29 0.71 0.75\nMg\n0.96 0.04 0.75\nMg\n0.71 0.29 0.25\nMg\n0.04 0.96 0.25\nCu\n0.00 0.25 0.50\nCu\n0.75 1.00 1.00\nCu\n1.00 0.75 0.50\nCu\n0.25 0.00 0.00", + "slices": "Mg Mg Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu 0 1 o o o 0 7 o - o 0 7 o o o 0 7 + o o 0 6 - o o 0 6 o + o 0 6 o o o 0 8 o o o 0 8 + + o 0 2 o + o 0 2 o o o 0 4 o o o 0 10 - o o 0 10 o o o 0 5 o + o 1 5 - o - 1 3 - o - 1 3 o o - 1 9 - - - 1 9 o o - 1 6 - o o 1 6 o o o 1 6 o + o 1 11 o + o 1 11 o o o 1 4 o o - 1 7 o o o 1 7 o - o 1 7 + o o 2 8 o o o 2 8 + o o 2 7 o - o 2 10 - - o 2 10 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o - o 2 4 + o o 2 6 o o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + o o 3 5 - o o 3 5 o + o 3 5 o o o 3 11 o o + 3 11 + + + 3 9 o o o 3 9 o - o 3 6 o o + 3 7 + o + 4 8 o o o 4 10 - o o 4 11 o + + 4 5 - + o 4 5 - o o 4 5 o + o 4 9 o o o 5 9 o - o 5 8 + o o 5 10 o - o 5 11 + o + 6 11 o o o 6 7 o - o 6 7 + o o 6 7 + - o 6 9 o - - 6 8 + o o 6 10 o o o 7 9 - o - 7 8 o + o 7 10 - o o 7 11 o + o 8 10 - o o 8 10 - - o 9 11 o + + 9 11 + + + " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Ga]2[Sc]3[Sc]4[Ga]1[Sc@]15[Sc]2[Sc]2[Sc]1[Ga]5[Sc@@]14[Sc]3[Ga]21\nGa (4g) [Sc]1[Sc][Sc]1[Ga]1[Ga]2[Mg][Sc]3[Sc@@]1([Mg]2)[Sc]3\nSc (4h) [Mg]1[Ga]2[Mg][Ga]3[Ga]1[Sc]1423[Ga]2[Mg][Ga]4[Ga]1[Mg]2", + "composition": "Ga4Mg2Sc4", + "cif_symmetrized": "data_Mg(ScGa)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.15\n_cell_length_b 7.15\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Mg(ScGa)2\n_chemical_formula_sum 'Mg2 Sc4 Ga4'\n_cell_volume 202.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n Sc Sc1 4 0.17 0.67 0.5 1.0\n Ga Ga2 4 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_Mg(ScGa)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 7.15\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(ScGa)2\n_chemical_formula_sum 'Mg2 Sc4 Ga4'\n_cell_volume 202.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Sc Sc2 1 0.5 0.33 0.17 1.0\n Sc Sc3 1 0.5 0.83 0.33 1.0\n Sc Sc4 1 0.5 0.67 0.83 1.0\n Sc Sc5 1 0.5 0.17 0.67 1.0\n Ga Ga6 1 0.0 0.87 0.63 1.0\n Ga Ga7 1 0.0 0.63 0.13 1.0\n Ga Ga8 1 0.0 0.37 0.87 1.0\n Ga Ga9 1 0.0 0.13 0.37 1.0\n", + "zmatrix": "Mg\nMg 1 5.1\nSc 1 3.3 2 40\nSc 1 3.3 3 69 2 -149\nSc 1 3.3 4 69 3 118\nSc 1 3.3 5 69 3 59\nGa 1 2.8 5 55 4 -63\nGa 1 2.8 4 55 3 -63\nGa 1 2.8 6 55 5 -63\nGa 1 2.8 2 26 3 -112", + "mbid": "mb-log-kvrh-03722", + "atom_sequences": "Mg Mg Sc Sc Sc Sc Ga Ga Ga Ga", + "atom_sequences_plusplus": "Mg Mg Sc Sc Sc Sc Ga Ga Ga Ga 3.95 7.15 7.15 90 90 90", + "crystal_text_llm": "4.0 7.2 7.2\n90 90 90\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nSc\n0.50 0.33 0.17\nSc\n0.50 0.83 0.33\nSc\n0.50 0.67 0.83\nSc\n0.50 0.17 0.67\nGa\n0.00 0.87 0.63\nGa\n0.00 0.63 0.13\nGa\n0.00 0.37 0.87\nGa\n0.00 0.13 0.37", + "slices": "Mg Mg Sc Sc Sc Sc Ga Ga Ga Ga 0 2 - o o 0 2 o o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o o o 0 9 o o o 0 8 o o o 0 7 o o o 0 6 o o o 1 4 - - - 1 4 o - - 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 - o o 1 2 o o o 1 6 o - - 1 7 o - o 1 8 o o - 1 9 o o o 2 9 o o o 2 9 + o o 2 7 o o o 2 7 + o o 2 8 o o - 2 8 + o - 2 4 o o - 3 7 o o o 3 7 + o o 3 9 o + o 3 9 + + o 3 6 o o o 3 6 + o o 3 5 o + o 4 7 o o + 4 7 + o + 4 8 o o o 4 8 + o o 4 6 o o o 4 6 + o o 5 9 o o o 5 9 + o o 5 6 o - o 5 6 + - o 5 8 o o o 5 8 + o o 6 9 o + o 7 8 o o - " + }, + { + "local_env": "P6_3/mmc\nCa (2a) [Au]1=[Sb][Au]2[Ca][Sb]1[Au]=[Sb]2.[Au]1=[Sb][Au]=[Sb][Au]=[Sb]1\nAu (2c) [Ca][Sb]1[Ca][Sb]2[Au]1([Ca])([Ca])[Sb]([Ca]2)[Ca]\nSb (2d) [Ca]1[Au]234[Ca][Au]561[Sb]4[Au]([Ca]2)([Ca]3)([Ca]5)[Ca]6", + "composition": "Au2Ca2Sb2", + "cif_symmetrized": "data_CaSbAu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaSbAu\n_chemical_formula_sum 'Ca2 Sb2 Au2'\n_cell_volume 157.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.75 1.0\n Au Au2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CaSbAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbAu\n_chemical_formula_sum 'Ca2 Sb2 Au2'\n_cell_volume 157.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.75 1.0\n Sb Sb3 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.33 0.67 0.25 1.0\n Au Au5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nSb 2 3.4 1 127\nSb 2 3.4 1 53 3 -60\nAu 4 2.7 2 67 1 71\nAu 3 2.7 2 67 4 -66", + "mbid": "mb-log-kvrh-03727", + "atom_sequences": "Ca Ca Sb Sb Au Au", + "atom_sequences_plusplus": "Ca Ca Sb Sb Au Au 4.7 4.7 8.24 90 90 120", + "crystal_text_llm": "4.7 4.7 8.2\n90 90 119\nCa\n0.00 0.00 0.00\nCa\n0.00 0.00 0.50\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", + "slices": "Ca Ca Sb Sb Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "Pm-3m\nPb (1a) [Sc@@]123[Sc@]45[Sc@@]61[Sc@@]17[Sc]892[Sc]2%103[Sc@@]34[Sc@]45[Sc@@]61[Sc@@]14[Sc]479[Pb@@]82[Sc]%10314\nB (1b) [Sc]12[Sc@@]34[Sc]562[B@@]21[Sc]145[Sc]3[Sc@@]621\nSc (3c) [B][Sc][B]", + "composition": "BPbSc3", + "cif_symmetrized": "data_Sc3BPb\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3BPb\n_chemical_formula_sum 'Sc3 B1 Pb1'\n_cell_volume 103.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Pb Pb2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc3BPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3BPb\n_chemical_formula_sum 'Sc3 B1 Pb1'\n_cell_volume 103.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.3\nSc 1 3.3 2 60\nB 1 2.3 2 45 3 55\nPb 1 3.3 2 60 3 -71", + "mbid": "mb-log-kvrh-03734", + "atom_sequences": "Sc Sc Sc B Pb", + "atom_sequences_plusplus": "Sc Sc Sc B Pb 4.69 4.69 4.69 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nB\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00", + "slices": "Sc Sc Sc B Pb 0 3 o - o 0 3 o o o 0 4 + o + 0 4 + o o 0 4 o o + 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o + + 1 4 o + o 1 4 o o + 1 4 o o o 2 3 o o - 2 3 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o " + }, + { + "local_env": "P6_3/mmc\nBa (2a) [Sb]1=[Cu][Sb]2[Ba][Cu]1[Sb]=[Cu]2.[Sb]1=[Cu][Sb]=[Cu][Sb]=[Cu]1\nCu (2c) [Ba][Sb]1[Ba][Sb]2[Cu]31([Ba])[Ba][Ba][Sb]3[Ba]2\nSb (2d) [Ba]1[Cu]234[Ba][Cu]561[Sb]4[Cu]([Ba]2)([Ba]3)([Ba]5)[Ba]6", + "composition": "Ba2Cu2Sb2", + "cif_symmetrized": "data_BaCuSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural BaCuSb\n_chemical_formula_sum 'Ba2 Cu2 Sb2'\n_cell_volume 178.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n Sb Sb2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_BaCuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuSb\n_chemical_formula_sum 'Ba2 Cu2 Sb2'\n_cell_volume 178.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.5 1.0\n Ba Ba5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.67 0.33 0.75 1.0\n Cu Cu1 1 0.33 0.67 0.25 1.0\n Sb Sb2 1 0.33 0.67 0.75 1.0\n Sb Sb3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ba\nBa 1 4.8\nCu 1 3.6 2 132\nCu 1 3.6 2 48 3 60\nSb 3 2.7 1 68 4 70\nSb 4 2.7 1 68 2 -69", + "mbid": "mb-log-kvrh-03752", + "atom_sequences": "Ba Ba Cu Cu Sb Sb", + "atom_sequences_plusplus": "Ba Ba Cu Cu Sb Sb 4.63 4.63 9.59 90 90 120", + "crystal_text_llm": "4.6 4.6 9.6\n90 90 119\nBa\n0.00 0.00 0.50\nBa\n0.00 0.00 0.00\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25", + "slices": "Ba Ba Cu Cu Sb Sb 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 4 - - - 1 4 o - - 1 4 o o - 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - 1 5 - o o 1 5 - - o 1 5 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "R-3c\nPd (2b) F[Pd](F)(F)(F)(F)F\nF (6e) F[Pd].[Pd]", + "composition": "F6Pd2", + "cif_symmetrized": "data_PdF3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 14.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd6 F18'\n_cell_volume 331.91\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 6 0.0 0.0 0.0 1.0\n F F1 18 0.0 0.36 0.75 1.0\n", + "cif_p1": "data_PdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 54.96\n_cell_angle_beta 54.96\n_cell_angle_gamma 54.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd2 F6'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.75 0.11 0.39 1.0\n F F1 1 0.11 0.39 0.75 1.0\n F F2 1 0.61 0.25 0.89 1.0\n F F3 1 0.89 0.61 0.25 1.0\n F F4 1 0.25 0.89 0.61 1.0\n F F5 1 0.39 0.75 0.11 1.0\n", + "zmatrix": "Pd\nPd 1 7.1\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", + "mbid": "mb-log-kvrh-03758", + "atom_sequences": "Pd Pd F F F F F F", + "atom_sequences_plusplus": "Pd Pd F F F F F F 5.62 5.62 5.62 54 54 54", + "crystal_text_llm": "5.6 5.6 5.6\n54 54 54\nPd\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.75 0.11 0.39\nF\n0.11 0.39 0.75\nF\n0.61 0.25 0.89\nF\n0.89 0.61 0.25\nF\n0.25 0.89 0.61\nF\n0.39 0.75 0.11", + "slices": "Pd Pd F F F F F F 0 3 o o o 0 7 o o o 0 6 o o o 0 2 o o o 0 4 o o o 0 5 o o o 1 5 - - o 1 4 - o - 1 2 - o o 1 6 o - - 1 7 o - o 1 3 o o - " + }, + { + "local_env": "Pm-3m\nSn (1a) [Sc@@]123[Sc@]45[Sc@@]61[Sc@]17[Sc]892[Sc]2%103[Sc@@]34[Sc@]45[Sc@@]61[Sc@@]14[Sc]479[Sn@@]82[Sc]%10314\nC (1b) [Sc][C@]12[Sc@@]34[Sc@]51[Sc]123[Sc]4[Sc]51\nSc (3c) [C][Sc][C]", + "composition": "CSc3Sn", + "cif_symmetrized": "data_Sc3SnC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3SnC\n_chemical_formula_sum 'Sc3 Sn1 C1'\n_cell_volume 93.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3SnC\n_chemical_formula_sum 'Sc3 Sn1 C1'\n_cell_volume 93.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sc Sc3 1 0.5 0.0 0.5 1.0\n Sn Sn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nSn 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-03763", + "atom_sequences": "Sc Sc Sc Sn C", + "atom_sequences_plusplus": "Sc Sc Sc Sn C 4.54 4.54 4.54 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc Sn C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Lu]345[Lu]671[Lu@]15[Lu@]58[Lu@@]94[Lu]423[Lu@@]26[Lu@]37[Lu@]18[Lu@]13[Lu@]42[Lu@]591\nN (1b) [Lu][N@]12[Lu@@]34[Lu@]51[Lu]123[Lu]4[Lu]51\nLu (3c) [N][Lu][N]", + "composition": "InLu3N", + "cif_symmetrized": "data_Lu3InN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Lu3InN\n_chemical_formula_sum 'Lu3 In1 N1'\n_cell_volume 102.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Lu3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu3InN\n_chemical_formula_sum 'Lu3 In1 N1'\n_cell_volume 102.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.5 0.5 0.0 1.0\n Lu Lu3 1 0.0 0.5 0.5 1.0\n Lu Lu4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Lu\nLu 1 3.3\nLu 1 3.3 2 60\nIn 1 3.3 2 60 3 71\nN 1 2.3 2 45 3 -55", + "mbid": "mb-log-kvrh-03766", + "atom_sequences": "Lu Lu Lu In N", + "atom_sequences_plusplus": "Lu Lu Lu In N 4.68 4.68 4.68 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nLu\n0.50 0.50 0.00\nLu\n0.00 0.50 0.50\nLu\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Lu Lu Lu In N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "I4/mmm\nTb (1a) [B]1[Fe]2345[Fe]671[B][Fe]1897[Tb]7%10%114[Fe]51([B]3)([Tb][Fe]134[Fe]57([Tb]2)([Fe]2%11([Tb]6)([Fe]%101([Tb]9)([B]4)[B]2)[B]5)[B]3)[B]8\nFe (2d) [B][Fe]([B])([B])[B]\nB (2e) [Fe]12[Fe]3[B]42[Fe]1[Fe]34", + "composition": "B2Fe2Tb", + "cif_symmetrized": "data_Tb(FeB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 9.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tb(FeB)2\n_chemical_formula_sum 'Tb2 Fe4 B4'\n_cell_volume 124.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Tb(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 5.37\n_cell_angle_alpha 109.76\n_cell_angle_beta 109.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(FeB)2\n_chemical_formula_sum 'Tb1 Fe2 B2'\n_cell_volume 62.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.32 1.0\n B B1 1 0.34 0.34 0.68 1.0\n", + "zmatrix": "Tb\nFe 1 3.0\nFe 2 2.6 1 64\nB 2 2.0 3 50 1 -86\nB 2 2.0 3 50 4 180", + "mbid": "mb-log-kvrh-03767", + "atom_sequences": "Tb Fe Fe B B", + "atom_sequences_plusplus": "Tb Fe Fe B B 3.63 3.63 5.37 109 109 90", + "crystal_text_llm": "3.6 3.6 5.4\n109 109 90\nTb\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.66 0.66 0.32\nB\n0.34 0.34 0.68", + "slices": "Tb Fe Fe B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P-1\nO (2i) [Li]O[Si]([Li])[Li].[Li].[Li]\nO (2i) [Li]O[Si].[Li].[Li]\nLi (2i) [Li][O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]\nO (2i) [Li][Si]O[Li].[Li].[Li]\nO (2i) [Li][Si]O[Li].[Li][Li].[Li]\nSi (2i) [O][Si]([O])([O])[O]", + "composition": "Li8O8Si2", + "cif_symmetrized": "data_Li4SiO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.06\n_cell_length_b 5.07\n_cell_length_c 7.6\n_cell_angle_alpha 82.74\n_cell_angle_beta 71.01\n_cell_angle_gamma 68.36\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Li4SiO4\n_chemical_formula_sum 'Li8 Si2 O8'\n_cell_volume 171.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.08 0.25 0.41 1.0\n Li Li1 2 0.24 0.26 0.99 1.0\n Li Li2 2 0.39 0.79 0.81 1.0\n Li Li3 2 0.49 0.24 0.56 1.0\n Si Si4 2 0.16 0.78 0.24 1.0\n O O5 2 0.15 0.66 0.05 1.0\n O O6 2 0.18 0.03 0.63 1.0\n O O7 2 0.3 0.52 0.37 1.0\n O O8 2 0.36 0.99 0.19 1.0\n", + "cif_p1": "data_Li4SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.07\n_cell_length_c 7.6\n_cell_angle_alpha 82.74\n_cell_angle_beta 71.01\n_cell_angle_gamma 68.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4SiO4\n_chemical_formula_sum 'Li8 Si2 O8'\n_cell_volume 171.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.76 0.74 0.01 1.0\n Li Li1 1 0.24 0.26 0.99 1.0\n Li Li2 1 0.51 0.76 0.44 1.0\n Li Li3 1 0.49 0.24 0.56 1.0\n Li Li4 1 0.08 0.25 0.41 1.0\n Li Li5 1 0.92 0.75 0.59 1.0\n Li Li6 1 0.61 0.21 0.19 1.0\n Li Li7 1 0.39 0.79 0.81 1.0\n Si Si16 1 0.84 0.22 0.76 1.0\n Si Si17 1 0.16 0.78 0.24 1.0\n O O8 1 0.64 0.01 0.81 1.0\n O O9 1 0.36 0.99 0.19 1.0\n O O10 1 0.3 0.52 0.37 1.0\n O O11 1 0.7 0.48 0.63 1.0\n O O12 1 0.82 0.97 0.37 1.0\n O O13 1 0.18 0.03 0.63 1.0\n O O14 1 0.15 0.66 0.05 1.0\n O O15 1 0.85 0.34 0.95 1.0\n", + "zmatrix": "Li\nLi 1 7.5\nLi 1 3.1 2 21\nLi 3 2.7 2 40 1 0\nLi 4 2.7 3 98 2 114\nLi 3 2.7 4 98 1 -114\nLi 5 2.6 4 60 1 34\nLi 6 2.6 3 60 2 -34\nSi 4 2.7 8 56 2 -73\nSi 3 2.7 7 56 1 73\nO 9 1.7 2 45 4 -65\nO 10 1.7 1 45 3 65\nO 10 1.7 5 41 7 -57\nO 9 1.7 6 41 8 57\nO 6 2.0 3 51 12 1\nO 5 2.0 4 51 11 -1\nO 10 1.6 12 113 13 -124\nO 9 1.6 11 113 14 124", + "mbid": "mb-log-kvrh-03772", + "atom_sequences": "Li Li Li Li Li Li Li Li Si Si O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Si Si O O O O O O O O 5.06 5.07 7.6 82 71 68", + "crystal_text_llm": "5.1 5.1 7.6\n82 71 68\nLi\n0.76 0.74 0.01\nLi\n0.24 0.26 0.99\nLi\n0.51 0.76 0.44\nLi\n0.49 0.24 0.56\nLi\n0.08 0.25 0.41\nLi\n0.92 0.75 0.59\nLi\n0.61 0.21 0.19\nLi\n0.39 0.79 0.81\nSi\n0.84 0.22 0.76\nSi\n0.16 0.78 0.24\nO\n0.64 0.01 0.81\nO\n0.36 0.99 0.19\nO\n0.30 0.52 0.37\nO\n0.70 0.48 0.63\nO\n0.82 0.97 0.37\nO\n0.18 0.03 0.63\nO\n0.15 0.66 0.05\nO\n0.85 0.34 0.95", + "slices": "Li Li Li Li Li Li Li Li Si Si O O O O O O O O 0 17 o o - 0 10 o + - 0 11 o o o 0 16 + o o 1 17 - o o 1 10 o o o 1 11 o - + 1 16 o o + 2 12 o o o 2 11 o o o 2 15 o + o 2 13 o o o 2 14 o o o 3 15 o o o 3 12 o o o 3 14 o - o 3 10 o o o 3 13 o o o 4 14 - - o 4 13 - o o 4 11 o - o 4 15 o o o 4 12 o o o 5 13 o o o 5 14 o o o 5 10 o + o 5 12 + o o 5 15 + + o 6 11 o - o 6 12 o o o 6 14 o - o 6 17 o o - 7 16 o o + 7 15 o + o 7 13 o o o 7 10 o + o 8 10 o o o 8 13 o o o 8 15 + o o 8 17 o o o 9 16 o o o 9 14 - o o 9 12 o o o 9 11 o o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Au]234[Au@]56[Au@@]74[Au@@]48[Au@@]93[Au@@]32[Au@@]26[Au@@]65[Au@]5%10[Au]%11%121[Au@]15[Au@]78[Au@]51[Au@]%11([Au@]1%12[Au@@]32[Au@@]6%101)[Au@]495\nAu (2c) [Sr]1[Au@]23[Sr][Au@]45[Sr][Au@@]61[Au@]17[Au@]83[Au]391([Au@]12[Au@]63[Au@]491)[Au@]578\nAu (3g) [Sr]1[Au@]23[Sr][Au]451[Au@]16[Au@]74[Au]4851[Au@]12[Au@]34[Au]281[Sr][Au@]67[Sr]2", + "composition": "Au5Sr", + "cif_symmetrized": "data_SrAu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrAu5\n_chemical_formula_sum 'Sr1 Au5'\n_cell_volume 132.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Au Au1 3 0.0 0.5 0.5 1.0\n Au Au2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrAu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAu5\n_chemical_formula_sum 'Sr1 Au5'\n_cell_volume 132.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.67 0.33 0.0 1.0\n Au Au2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n Au Au4 1 0.0 0.5 0.5 1.0\n Au Au5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nAu 1 3.3\nAu 2 2.9 1 73\nAu 3 2.9 2 60 1 -80\nAu 4 2.9 1 67 3 -140\nAu 4 2.9 5 60 2 39", + "mbid": "mb-log-kvrh-03777", + "atom_sequences": "Sr Au Au Au Au Au", + "atom_sequences_plusplus": "Sr Au Au Au Au Au 5.73 5.73 4.68 90 90 120", + "crystal_text_llm": "5.7 5.7 4.7\n90 90 119\nSr\n0.00 0.00 0.00\nAu\n0.67 0.33 0.00\nAu\n0.50 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.50\nAu\n0.33 0.67 0.00", + "slices": "Sr Au Au Au Au Au 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "P6_3/mmc\nSr (2a) P1=[Cu]P=[Cu](P=[Cu]1)[Sr]P1[Cu]P=[Cu]P=[Cu]1\nP (2c) [Sr][Cu]12([Sr])[Sr][Cu]3[Sr][Cu]([P]1)([Sr]2)[Sr]3\nCu (2d) [Sr][Cu@]12P3[Sr][P@]2([Sr]3)[Sr][P]1([Sr])[Sr]", + "composition": "Cu2P2Sr2", + "cif_symmetrized": "data_SrCuP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrCuP\n_chemical_formula_sum 'Sr2 Cu2 P2'\n_cell_volume 125.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrCuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuP\n_chemical_formula_sum 'Sr2 Cu2 P2'\n_cell_volume 125.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Sr Sr5 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.25 1.0\n Cu Cu3 1 0.33 0.67 0.75 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.3\nCu 2 3.2 1 48\nCu 2 3.2 3 100 1 -139\nP 4 2.4 2 68 3 -70\nP 3 2.4 2 68 1 69", + "mbid": "mb-log-kvrh-03781", + "atom_sequences": "Sr Sr Cu Cu P P", + "atom_sequences_plusplus": "Sr Sr Cu Cu P P 4.13 4.13 8.52 90 90 120", + "crystal_text_llm": "4.1 4.1 8.5\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.67 0.33 0.25\nCu\n0.33 0.67 0.75\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", + "slices": "Sr Sr Cu Cu P P 0 3 - - - 0 3 o - - 0 3 o o - 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "Pm-3m\nPd (1a) [Fe]1234[Fe]567[Fe]891[Pd]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nN (1b) [N@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [N][Fe][N]", + "composition": "Fe3NPd", + "cif_symmetrized": "data_Fe3PdN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe3PdN\n_chemical_formula_sum 'Fe3 Pd1 N1'\n_cell_volume 57.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 3 0.0 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe3PdN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3PdN\n_chemical_formula_sum 'Fe3 Pd1 N1'\n_cell_volume 57.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.0 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nFe 1 2.7 2 60\nPd 3 2.7 1 60 2 -71\nN 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-03786", + "atom_sequences": "Fe Fe Fe Pd N", + "atom_sequences_plusplus": "Fe Fe Fe Pd N 3.87 3.87 3.87 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Fe Fe Fe Pd N 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nZn (2c) [Zn@@]123[Zn@]45[Ru]673[Zn]389%10[Ru]%11%122[Zn@@]21[Zn]143[Ru]358[Zn@]47[Zn]6%10%12[Zn@@]5%11[Ru]921[Zn@]345\nZn (2d) [Zn@@]123[Ru@]45[Zn]673[Zn]389[Ru@]%101[Zn]1%112[Zn]2%125[Zn]5%134[Zn]68%11%12[Zn]43%10[Ru@@]12[Zn@]%134[Ru@@]795\nRu (2e) [Zn@@]123[Zn@]45[Zn@]63[Zn]378[Zn@]92[Zn@]21[Zn@@]14[Zn]4%105[Zn]567[Ru]6784[Zn]421[Zn]396[Zn]%10574\nZn (2e) [Zn@]123[Zn@]45[Ru@@]63[Zn]378[Ru@@]92[Zn@@]21[Zn@@]14[Ru]4%105[Zn]567[Zn]6784[Ru]421[Zn]396[Zn]%10574", + "composition": "Ru2Zn6", + "cif_symmetrized": "data_Zn3Ru\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 15.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zn3Ru\n_chemical_formula_sum 'Zn12 Ru4'\n_cell_volume 224.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.37 1.0\n Zn Zn1 4 0.0 0.5 0.0 1.0\n Zn Zn2 4 0.0 0.5 0.25 1.0\n Ru Ru3 4 0.0 0.0 0.12 1.0\n", + "cif_p1": "data_Zn3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 8.25\n_cell_angle_alpha 103.3\n_cell_angle_beta 103.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Ru\n_chemical_formula_sum 'Zn6 Ru2'\n_cell_volume 112.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.63 0.63 0.26 1.0\n Zn Zn1 1 0.37 0.37 0.74 1.0\n Zn Zn2 1 0.5 0.0 0.0 1.0\n Zn Zn3 1 0.0 0.5 0.0 1.0\n Zn Zn4 1 0.75 0.25 0.5 1.0\n Zn Zn5 1 0.25 0.75 0.5 1.0\n Ru Ru6 1 0.88 0.88 0.77 1.0\n Ru Ru7 1 0.12 0.12 0.23 1.0\n", + "zmatrix": "Zn\nZn 1 4.6\nZn 1 2.8 2 108\nZn 3 2.7 1 61 2 100\nZn 2 2.7 1 30 3 59\nZn 1 2.7 2 30 5 180\nRu 2 2.7 5 63 6 -73\nRu 3 2.6 4 59 1 70", + "mbid": "mb-log-kvrh-03791", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Ru Ru", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Ru Ru 3.79 3.79 8.25 103 103 90", + "crystal_text_llm": "3.8 3.8 8.2\n103 103 90\nZn\n0.63 0.63 0.26\nZn\n0.37 0.37 0.74\nZn\n0.50 0.00 0.00\nZn\n0.00 0.50 0.00\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nRu\n0.88 0.88 0.77\nRu\n0.12 0.12 0.23", + "slices": "Zn Zn Zn Zn Zn Zn Ru Ru 0 2 o o o 0 2 o + o 0 3 o o o 0 3 + o o 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 5 o o o 0 5 + o o 0 4 o o o 0 4 o + o 1 5 o - o 1 5 o o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 3 o o + 1 3 + o + 1 2 o o + 1 2 o + + 2 6 - - - 2 6 o - - 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 7 o o o 2 7 + o o 3 6 - - - 3 6 - o - 3 7 o o o 3 7 o + o 4 7 o o o 4 7 + o o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o 4 6 o - o 4 6 o o o 5 7 o o o 5 7 o + o 5 6 - o o 5 6 o o o " + }, + { + "local_env": "Cmcm\nHo (2c) [Ge][Ho]123[Ge]4[Ge@]56[Ge]3[Ho]376[Ge]2[Ge@]27[Ge]1[Ho]4532\nGe (2c) [Ho]12[Ho@]34[Ho@@]51[Ho]162[Ho]275[Ge@@]54[Ge@]41[Ge@@]13[Ho]624[Ho@@]751", + "composition": "Ge2Ho2", + "cif_symmetrized": "data_HoGe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.27\n_cell_length_b 10.69\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural HoGe\n_chemical_formula_sum 'Ho4 Ge4'\n_cell_volume 180.3\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.14 0.75 1.0\n Ge Ge1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_HoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 4.27\n_cell_length_c 5.76\n_cell_angle_alpha 111.79\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGe\n_chemical_formula_sum 'Ho2 Ge2'\n_cell_volume 90.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.25 0.86 0.72 1.0\n Ho Ho3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", + "zmatrix": "Ho\nHo 1 3.8\nGe 1 2.9 2 51\nGe 2 2.9 1 51 3 180", + "mbid": "mb-log-kvrh-03799", + "atom_sequences": "Ho Ho Ge Ge", + "atom_sequences_plusplus": "Ho Ho Ge Ge 3.95 4.27 5.76 111 90 90", + "crystal_text_llm": "3.9 4.3 5.8\n111 90 90\nHo\n0.25 0.86 0.72\nHo\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", + "slices": "Ho Ho Ge Ge 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Immm\nZr (1d) [Cu]12[Cu]3[Si]452[Zr]2678[Si]1[Cu]1[Cu]([Si]32)[Si]261[Cu]1[Si]8[Cu]4[Cu]5[Si]7[Cu]21\nSi (2h) [Zr]12345[Zr]678[Zr]9%101[Cu]1%112[Si]2%12%134[Cu]436[Zr]3512[Zr]184[Si]79%12[Zr]%10%11%1331\nZr (2i) [Cu]12[Cu]345[Si@@]62[Cu]275[Si@@]54[Cu]3[Si@@]34[Zr]89%10%11[Si@@]%121[Zr@]3([Si@@]8%12[Cu@@]629)[Si@@]4%11[Cu@@]75%10\nSi (2j) [Zr][Cu]123[Cu@]45[Si]6781[Cu]193[Zr]324[Cu]256[Cu@@]47[Cu@@]81[Zr]9324\nCu (4l) [Zr]12[Si]3[Cu@@]42[Si]1[Cu]1234[Si]3[Zr@@]42[Si]1[Zr]34", + "composition": "Cu4Si4Zr3", + "cif_symmetrized": "data_Zr3(CuSi)4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.95\n_cell_length_b 6.42\n_cell_length_c 13.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Zr3(CuSi)4\n_chemical_formula_sum 'Zr6 Cu8 Si8'\n_cell_volume 332.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.12 1.0\n Zr Zr1 2 0.0 0.5 0.0 1.0\n Cu Cu2 8 0.0 0.19 0.33 1.0\n Si Si3 4 0.0 0.31 0.5 1.0\n Si Si4 4 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_Zr3(CuSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.42\n_cell_length_c 7.57\n_cell_angle_alpha 115.08\n_cell_angle_beta 105.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3(CuSi)4\n_chemical_formula_sum 'Zr3 Cu4 Si4'\n_cell_volume 166.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr8 1 0.88 0.88 0.75 1.0\n Zr Zr9 1 0.12 0.12 0.25 1.0\n Zr Zr10 1 0.0 0.5 0.0 1.0\n Cu Cu4 1 0.33 0.52 0.66 1.0\n Cu Cu5 1 0.67 0.86 0.34 1.0\n Cu Cu6 1 0.33 0.14 0.66 1.0\n Cu Cu7 1 0.67 0.48 0.34 1.0\n Si Si0 1 0.5 0.81 0.0 1.0\n Si Si1 1 0.5 0.19 0.0 1.0\n Si Si2 1 0.78 0.28 0.57 1.0\n Si Si3 1 0.22 0.72 0.43 1.0\n", + "zmatrix": "Zr\nZr 1 5.0\nZr 2 3.6 1 74\nCu 1 2.9 2 31 3 125\nCu 1 3.0 3 32 4 180\nCu 4 2.5 2 66 1 -128\nCu 5 2.5 2 25 1 65\nSi 5 2.4 3 58 7 132\nSi 7 2.4 3 58 2 71\nSi 4 2.4 6 59 7 -30\nSi 7 2.4 5 59 4 30", + "mbid": "mb-log-kvrh-03808", + "atom_sequences": "Zr Zr Zr Cu Cu Cu Cu Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Cu Cu Cu Cu Si Si Si Si 3.95 6.42 7.57 115 105 90", + "crystal_text_llm": "3.9 6.4 7.6\n115 105 89\nZr\n0.88 0.88 0.75\nZr\n0.12 0.12 0.25\nZr\n0.00 0.50 0.00\nCu\n0.33 0.52 0.66\nCu\n0.67 0.86 0.34\nCu\n0.33 0.14 0.66\nCu\n0.67 0.48 0.34\nSi\n0.50 0.81 0.00\nSi\n0.50 0.19 0.00\nSi\n0.78 0.28 0.57\nSi\n0.22 0.72 0.43", + "slices": "Zr Zr Zr Cu Cu Cu Cu Si Si Si Si 0 10 o o o 0 10 + o o 0 6 o o o 0 4 o o o 0 7 o o + 0 7 + o + 0 3 o o o 0 3 + o o 0 5 o + o 0 5 + + o 0 8 o + + 0 8 + + + 0 1 + + + 1 7 - - o 1 7 o - o 1 4 - - o 1 4 o - o 1 8 - o o 1 8 o o o 1 9 - o o 1 9 o o o 1 6 - o o 1 6 o o o 1 5 o o o 1 3 o o o 2 9 - o - 2 5 - o - 2 5 o o - 2 8 - o o 2 8 o o o 2 6 - o o 2 6 o o o 2 7 - o o 2 7 o o o 2 3 - o - 2 3 o o - 2 4 - o o 2 4 o o o 2 10 o o o 3 9 - o o 3 9 o o o 3 10 o o o 3 5 o o o 3 7 o o + 4 7 o o o 4 10 o o o 4 10 + o o 4 6 o o o 4 9 o + o 5 10 o - o 5 9 - o o 5 9 o o o 5 8 o o + 6 8 o o o 6 10 o o o 6 10 + o o 6 9 o o o 7 8 o + o " + }, + { + "local_env": "Pnma\nGe (4c) [Ni]1234[Ti@@]56[Ti@@]71[Ti@@]12[Ni]284[Ge@]43[Ni]352[Ti@]26[Ni]714[Ti@]832\nTi (4c) [Ni]1[Ge]2[Ni]3[Ge@@]45[Ti]6782[Ge]1[Ni]1[Ni]346[Ge@@]81[Ni][Ge]7[Ni]5\nNi (4c) [Ti]12[Ni]345[Ti]6[Ti]7[Ti]892[Ge@]37[Ni]2375[Ni]5%101[Ge@]42[Ti@@]15[Ti@]9([Ge@]83%10)[Ge@@]671", + "composition": "Ge4Ni4Ti4", + "cif_symmetrized": "data_TiNiGe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.26\n_cell_length_b 3.75\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiNiGe\n_chemical_formula_sum 'Ti4 Ni4 Ge4'\n_cell_volume 167.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.03 0.25 0.81 1.0\n Ni Ni1 4 0.14 0.25 0.44 1.0\n Ge Ge2 4 0.24 0.75 0.62 1.0\n", + "cif_p1": "data_TiNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 6.26\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiGe\n_chemical_formula_sum 'Ti4 Ni4 Ge4'\n_cell_volume 167.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.47 0.69 1.0\n Ti Ti1 1 0.25 0.53 0.31 1.0\n Ti Ti2 1 0.25 0.03 0.19 1.0\n Ti Ti3 1 0.75 0.97 0.81 1.0\n Ni Ni4 1 0.75 0.86 0.44 1.0\n Ni Ni5 1 0.75 0.36 0.06 1.0\n Ni Ni6 1 0.25 0.14 0.56 1.0\n Ni Ni7 1 0.25 0.64 0.94 1.0\n Ge Ge8 1 0.75 0.24 0.38 1.0\n Ge Ge9 1 0.25 0.76 0.62 1.0\n Ge Ge10 1 0.75 0.74 0.12 1.0\n Ge Ge11 1 0.25 0.26 0.88 1.0\n", + "zmatrix": "Ti\nTi 1 3.3\nTi 2 3.3 1 98\nTi 1 3.3 2 98 3 180\nNi 4 2.8 2 32 1 111\nNi 2 2.8 3 58 5 47\nNi 3 2.8 1 32 2 -111\nNi 1 2.8 4 58 7 -47\nGe 7 2.4 6 27 2 -117\nGe 5 2.4 8 27 1 117\nGe 5 2.4 6 31 2 -110\nGe 7 2.4 8 31 1 110", + "mbid": "mb-log-kvrh-03810", + "atom_sequences": "Ti Ti Ti Ti Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ni Ni Ni Ni Ge Ge Ge Ge 3.75 6.26 7.17 90 90 90", + "crystal_text_llm": "3.7 6.3 7.2\n90 90 90\nTi\n0.75 0.47 0.69\nTi\n0.25 0.53 0.31\nTi\n0.25 0.03 0.19\nTi\n0.75 0.97 0.81\nNi\n0.75 0.86 0.44\nNi\n0.75 0.36 0.06\nNi\n0.25 0.14 0.56\nNi\n0.25 0.64 0.94\nGe\n0.75 0.24 0.38\nGe\n0.25 0.76 0.62\nGe\n0.75 0.74 0.12\nGe\n0.25 0.26 0.88", + "slices": "Ti Ti Ti Ti Ni Ni Ni Ni Ge Ge Ge Ge 0 6 o o o 0 6 + o o 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 7 o o o 0 7 + o o 0 8 o o o 0 5 o o + 0 3 o - o 0 3 o o o 0 4 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 10 - o o 1 10 o o o 1 4 - o o 1 4 o o o 1 2 o o o 1 2 o + o 1 6 o o o 1 7 o o - 1 9 o o o 2 10 - - o 2 10 o - o 2 4 - - o 2 4 o - o 2 5 - o o 2 5 o o o 2 8 - o o 2 8 o o o 2 7 o - - 2 11 o o - 2 6 o o o 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 6 o + o 3 6 + + o 3 11 o + o 3 11 + + o 3 4 o o o 3 10 o o + 3 5 o + + 4 9 o o o 4 9 + o o 4 6 o + o 4 6 + + o 4 10 o o o 4 8 o + o 5 11 o o - 5 11 + o - 5 7 o o - 5 7 + o - 5 8 o o o 5 10 o o o 6 8 - o o 6 8 o o o 6 9 o - o 6 11 o o o 7 10 - o + 7 10 o o + 7 11 o o o 7 9 o o o " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ca]1[Pd]2345[Pd@]67[Pd]89%101[Pd@]12[Pd@@]23[Pd]3%11%125[Pd@]46[Pd@@]4%11[Pd]56%11%12[Pd@@]23[Pd@@]26[Pd@@]36[Pd@]81[Pd]18%103[Pd@@]79[Pd@@]31[Pd]5268[Pd@@]4%113\nPd (2c) [Ca]1[Pd@]23[Ca][Pd@]45[Ca][Pd@@]61[Pd@@]17[Pd@@]83[Pd]391([Pd@@]12[Pd@@]63[Pd@@]491)[Pd@@]578\nPd (3g) [Ca]1[Pd]234[Pd]561([Ca]2)[Pd@]12[Pd@]75[Pd]5861[Pd@]13[Pd@]45[Pd]341[Pd]278([Ca]3)[Ca]4", + "composition": "CaPd5", + "cif_symmetrized": "data_CaPd5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaPd5\n_chemical_formula_sum 'Ca1 Pd5'\n_cell_volume 111.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CaPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPd5\n_chemical_formula_sum 'Ca1 Pd5'\n_cell_volume 111.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.0 1.0\n Pd Pd2 1 0.67 0.33 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.5 0.5 0.5 1.0\n Pd Pd5 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ca\nPd 1 3.1\nPd 1 3.1 2 60\nPd 3 2.7 1 74 2 121\nPd 4 2.7 2 31 3 123\nPd 5 2.7 2 61 1 -80", + "mbid": "mb-log-kvrh-03817", + "atom_sequences": "Ca Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ca Pd Pd Pd Pd Pd 5.35 5.35 4.49 90 90 120", + "crystal_text_llm": "5.3 5.3 4.5\n90 90 120\nCa\n0.00 0.00 0.00\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50", + "slices": "Ca Pd Pd Pd Pd Pd 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 5 o o - 1 5 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Cu@]123[Tb]4567[Tb]89%101[Tb]1%11%123[Tb]3%1324[Cu]2581[Tb]1458[Cu@@]63[Tb]365[Cu@]%12%13[Tb@]53[Cu@]%10%11[Tb]24([Cu@]791)[Cu@]865\nTb (1b) [Cu]12[Tb@]34[Cu]5[Tb@]61[Cu@]17[Tb@@]85[Cu@]53[Tb]39%101[Cu@]14[Tb@@]42[Cu@]63[Tb@]27[Cu@]94[Tb@]51[Cu@@]8%102", + "composition": "CuTb", + "cif_symmetrized": "data_TbCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbCu\n_chemical_formula_sum 'Tb1 Cu1'\n_cell_volume 42.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCu\n_chemical_formula_sum 'Tb1 Cu1'\n_cell_volume 42.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tb\nCu 1 3.0", + "mbid": "mb-log-kvrh-03821", + "atom_sequences": "Tb Cu", + "atom_sequences_plusplus": "Tb Cu 3.48 3.48 3.48 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nTb\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", + "slices": "Tb Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@]79[Ag@@]451)[Ge]%10[Ge]68\nAg (2d) [Ba][Ag@]12[Ge@]34[Ag]5672[Ge@@]21[Ag][Ge@]6([Ba]4)[Ag]5[Ge@]7([Ag]3)[Ba]2.[Ba]\nGe (2e) [Ba]1[Ge@]23[Ba][Ag@]45[Ge@]63[Ag]31([Ag]4)[Ba][Ag]563[Ba]2", + "composition": "Ag2BaGe2", + "cif_symmetrized": "data_Ba(AgGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AgGe)2\n_chemical_formula_sum 'Ba2 Ag4 Ge4'\n_cell_volume 237.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ba(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 6.37\n_cell_angle_alpha 111.48\n_cell_angle_beta 111.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AgGe)2\n_chemical_formula_sum 'Ba1 Ag2 Ge2'\n_cell_volume 118.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ag Ag2 1 0.75 0.25 0.5 1.0\n Ag Ag3 1 0.25 0.75 0.5 1.0\n Ge Ge0 1 0.62 0.62 0.23 1.0\n Ge Ge1 1 0.38 0.38 0.77 1.0\n", + "zmatrix": "Ba\nAg 1 3.6\nAg 2 3.3 1 63\nGe 3 2.7 2 53 1 -80\nGe 2 2.7 3 53 1 -100", + "mbid": "mb-log-kvrh-03841", + "atom_sequences": "Ba Ag Ag Ge Ge", + "atom_sequences_plusplus": "Ba Ag Ag Ge Ge 4.67 4.67 6.37 111 111 90", + "crystal_text_llm": "4.7 4.7 6.4\n111 111 89\nBa\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nGe\n0.62 0.62 0.23\nGe\n0.38 0.38 0.77", + "slices": "Ba Ag Ag Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P4/mmm\nHg (2a) [Zr]1234[Zr]567[Hg@@]83[Zr]39%10[Hg@]%112[Zr@@]21[Zr@@]16[Hg@@]67[Zr]78%10[Hg]8453[Zr]39%11[Hg@@]21[Zr]6783\nZr (2d) [Hg]1[Zr@@]23[Hg][Zr@]45[Hg]2[Zr]2678[Hg]3[Zr@@]31[Hg]2[Zr@@]([Hg]63)([Hg]47)[Hg]58", + "composition": "Hg2Zr2", + "cif_symmetrized": "data_ZrHg\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZrHg\n_chemical_formula_sum 'Zr1 Hg1'\n_cell_volume 43.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrHg\n_chemical_formula_sum 'Zr2 Hg2'\n_cell_volume 86.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.2\nHg 1 3.1 2 59\nHg 1 3.1 2 59 3 -73", + "mbid": "mb-log-kvrh-03845", + "atom_sequences": "Zr Zr Hg Hg", + "atom_sequences_plusplus": "Zr Zr Hg Hg 4.31 4.48 4.48 90 90 90", + "crystal_text_llm": "4.3 4.5 4.5\n90 90 90\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Hg Zr 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Pm-3m\nEr (1a) [Ir]12[Er@]34[Ir]5[Er@@]61[Ir@@]17[Er@]85[Ir@@]53[Er]39%101[Ir@@]14[Er@@]42[Ir@@]63[Er@@]27[Ir@@]94[Er@@]51[Ir@]8%102\nIr (1b) [Ir@@]123[Er]4567[Er]89%101[Er]1%11%122[Er]2%1334[Ir@]36[Er]46%14[Ir@]58[Er]584[Ir@@]%10%11[Er]4%10%115[Ir]7912[Er]36%10([Ir@]%12%134)[Ir@@]%148%11", + "composition": "ErIr", + "cif_symmetrized": "data_ErIr\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ErIr\n_chemical_formula_sum 'Er1 Ir1'\n_cell_volume 39.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_ErIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErIr\n_chemical_formula_sum 'Er1 Ir1'\n_cell_volume 39.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Er\nIr 1 2.9", + "mbid": "mb-log-kvrh-03855", + "atom_sequences": "Er Ir", + "atom_sequences_plusplus": "Er Ir 3.4 3.4 3.4 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nEr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50", + "slices": "Er Ir 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nMg (1a) [N]1[Be][N][Be]N([Be]1)[Mg]N1[Be][N][Be][N][Be]1\nN (2d) [Be][N]1([Be])[Be][Be]1.[Mg][Mg].[Mg]\nBe (2d) [N][Be]N1[Be][N][Be][N][Be]1", + "composition": "Be2MgN2", + "cif_symmetrized": "data_Mg(BeN)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(BeN)2\n_chemical_formula_sum 'Mg1 Be2 N2'\n_cell_volume 38.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 2 0.33 0.67 0.63 1.0\n N N2 2 0.33 0.67 0.28 1.0\n", + "cif_p1": "data_Mg(BeN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BeN)2\n_chemical_formula_sum 'Mg1 Be2 N2'\n_cell_volume 38.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.0 0.0 0.0 1.0\n Be Be0 1 0.67 0.33 0.37 1.0\n Be Be1 1 0.33 0.67 0.63 1.0\n N N2 1 0.67 0.33 0.72 1.0\n N N3 1 0.33 0.67 0.28 1.0\n", + "zmatrix": "Mg\nBe 1 2.6\nBe 2 2.1 1 101\nN 3 1.8 2 53 1 144\nN 2 1.8 3 53 1 36", + "mbid": "mb-log-kvrh-03859", + "atom_sequences": "Mg Be Be N N", + "atom_sequences_plusplus": "Mg Be Be N N 2.96 2.96 5.1 90 90 120", + "crystal_text_llm": "3.0 3.0 5.1\n90 90 120\nMg\n0.00 0.00 0.00\nBe\n0.67 0.33 0.37\nBe\n0.33 0.67 0.63\nN\n0.67 0.33 0.72\nN\n0.33 0.67 0.28", + "slices": "Mg Be Be N N 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nRu (1a) [Ru@@]123[V]4567[V]89%101[V]1%11%122[V]2%1334[Ru@]36[V]46%14[Ru@@]58[V]584[Ru@@]%10%11[V]4%10%115[Ru]7912[V]36%10([Ru@]%12%134)[Ru@@]%148%11\nV (1b) [V@]123[Ru]4567[Ru]89%101[Ru]1%11%122[Ru]2%1334[V@]35[Ru]45%14%15[V@@]68[Ru]68%14([V]79124)[V@@]%10%11[Ru]126[V@@]%12%13[Ru]351[V@@]%1582", + "composition": "RuV", + "cif_symmetrized": "data_VRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VRu\n_chemical_formula_sum 'V1 Ru1'\n_cell_volume 27.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_VRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRu\n_chemical_formula_sum 'V1 Ru1'\n_cell_volume 27.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "V\nRu 1 2.6", + "mbid": "mb-log-kvrh-03862", + "atom_sequences": "V Ru", + "atom_sequences_plusplus": "V Ru 3.01 3.01 3.02 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nV\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "V Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Zn]12[Y@]34[Zn]5[Y@@]61[Zn@@]17[Y@]85[Zn@@]53[Y]39%101[Zn@@]14[Y@@]42[Zn@@]63[Y@@]27[Zn@@]94[Y@@]51[Zn@]8%102\nZn (1b) [Y]12345[Y]6789[Zn@@]%103[Y]3%11%121[Zn@@]12[Y]2%13%14%15[Zn]%16463[Y]31%13[Zn@]1%12[Y]49%10%11[Zn@@]68[Y]8%14%16([Zn@@]572)[Y]146[Zn@]%1538", + "composition": "YZn", + "cif_symmetrized": "data_YZn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YZn\n_chemical_formula_sum 'Y1 Zn1'\n_cell_volume 46.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn\n_chemical_formula_sum 'Y1 Zn1'\n_cell_volume 46.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nZn 1 3.1", + "mbid": "mb-log-kvrh-03868", + "atom_sequences": "Y Zn", + "atom_sequences_plusplus": "Y Zn 3.59 3.59 3.59 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nY\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", + "slices": "Y Zn 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nSi (2a) [Nb]1234[Nb]567[Co]89%102[Nb]2%111[Co]1%12%133[Co]3%1445[Nb]456[Co]6%1578[Co]789%11[Nb]921[Co]%13%144([Si]%10%12367)[Nb]5%1589\nNb (4f) [Co]12345[Co]6789[Nb]%10%11%121[Si]1%135[Nb]5%14%152[Co]2%1647[Nb]4736[Co]36%111[Co]1%11%124[Si]49%10[Nb]9%1082[Si]25%16[Co]58%14[Co]%13%1573[Nb]36%118[Co]149[Co]%10253\nCo (6h) [Co]12345[Co]6789[Co]%10%11%121[Si]1%1326[Nb]269[Co]9%14%155[Co]5%16%174[Nb]4%11([Si]%1137%10[Nb]829[Nb]%15%174%11)[Nb]%1215[Nb]%136%14%16", + "composition": "Co6Nb4Si2", + "cif_symmetrized": "data_Nb2Co3Si\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb2Co3Si\n_chemical_formula_sum 'Nb4 Co6 Si2'\n_cell_volume 154.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.33 0.67 0.44 1.0\n Co Co1 6 0.17 0.34 0.75 1.0\n Si Si2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb2Co3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2Co3Si\n_chemical_formula_sum 'Nb4 Co6 Si2'\n_cell_volume 154.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb8 1 0.67 0.33 0.94 1.0\n Nb Nb9 1 0.33 0.67 0.44 1.0\n Nb Nb10 1 0.67 0.33 0.56 1.0\n Nb Nb11 1 0.33 0.67 0.06 1.0\n Co Co2 1 0.17 0.83 0.75 1.0\n Co Co3 1 0.66 0.83 0.75 1.0\n Co Co4 1 0.83 0.17 0.25 1.0\n Co Co5 1 0.17 0.34 0.75 1.0\n Co Co6 1 0.83 0.66 0.25 1.0\n Co Co7 1 0.34 0.17 0.25 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 4.7\nNb 1 2.9 2 37\nNb 2 2.9 3 108 1 180\nCo 2 2.7 1 67 3 180\nCo 5 2.4 2 64 1 34\nCo 3 2.7 2 103 4 0\nCo 5 2.4 6 60 2 74\nCo 7 2.4 3 64 2 34\nCo 7 2.4 9 60 3 74\nSi 8 2.4 10 32 2 129\nSi 10 2.4 4 66 11 97", + "mbid": "mb-log-kvrh-03879", + "atom_sequences": "Nb Nb Nb Nb Co Co Co Co Co Co Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Nb Co Co Co Co Co Co Si Si 4.87 4.87 7.55 90 90 120", + "crystal_text_llm": "4.9 4.9 7.6\n90 90 119\nNb\n0.67 0.33 0.94\nNb\n0.33 0.67 0.44\nNb\n0.67 0.33 0.56\nNb\n0.33 0.67 0.06\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.17 0.25\nCo\n0.17 0.34 0.75\nCo\n0.83 0.66 0.25\nCo\n0.34 0.17 0.25\nSi\n0.00 0.00 0.50\nSi\n0.00 0.00 0.00", + "slices": "Nb Nb Nb Nb Co Co Co Co Co Co Si Si 0 4 o - o 0 4 + o o 0 11 o o + 0 11 + o + 0 11 + + + 0 9 o o + 0 7 o o o 0 7 + o o 0 5 o o o 0 5 o - o 0 3 o o + 0 3 o - + 0 3 + o + 0 6 o o + 0 2 o o o 0 8 o o + 1 8 - o o 1 8 o o o 1 6 - o o 1 6 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 9 o + o 1 9 o o o 1 10 o + o 1 10 o o o 1 10 + + o 1 4 o o o 1 7 o o o 1 3 o o o 1 5 o o o 2 10 o o o 2 10 + o o 2 10 + + o 2 9 o o o 2 4 o - o 2 4 + o o 2 7 o o o 2 7 + o o 2 5 o o o 2 5 o - o 2 6 o o o 2 8 o o o 3 8 - o o 3 8 o o o 3 6 - o o 3 6 o + o 3 11 o + o 3 11 o o o 3 11 + + o 3 4 o o - 3 9 o + o 3 9 o o o 3 7 o o - 3 5 o o - 4 10 o + o 4 11 o + + 4 7 o + o 4 7 o o o 4 5 - o o 4 5 o o o 5 7 o o o 5 7 + + o 5 10 + + o 5 11 + + + 6 9 o o o 6 9 + o o 6 8 o o o 6 8 o - o 6 11 + o o 6 10 + o o 7 10 o o o 7 11 o o + 8 9 o o o 8 9 + + o 8 11 + + o 8 10 + + o 9 11 o o o 9 10 o o o " + }, + { + "local_env": "P-62m\nCu (1b) [Cu]1234[Cu]567[Cu]891[Hf]12[Cu]2%10%11[Cu]%12468[Cu]41%10[Hf]35[Cu]%11%124[Hf]792\nGe (2c) [Hf@]123[Hf@]45[Hf@@]61[Cu]172[Hf@@]28[Cu]956[Ge@]51[Cu]134[Hf]725[Hf@]891\nCu (3f) [Hf]12[Hf@]34[Hf]5[Cu]671[Cu]1892[Cu]2%1056[Cu]5671[Ge@@]13[Hf@]39[Cu]826[Hf@]2%10[Ge@@]45[Hf@]132\nHf (3g) [Hf]12[Cu@@]34[Cu@]56[Cu]784[Cu@@]41[Cu@]17[Hf]796[Ge@]65[Cu]5%10%11[Hf]%12%132[Ge@@]35[Hf]286%10[Ge@]4%12[Cu@@]%13([Ge@]172)[Hf]9%11", + "composition": "Cu4Ge2Hf3", + "cif_symmetrized": "data_Hf3(Cu2Ge)2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Hf3(Cu2Ge)2\n_chemical_formula_sum 'Hf3 Cu4 Ge2'\n_cell_volume 141.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 3 0.0 0.59 0.5 1.0\n Cu Cu1 3 0.0 0.24 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Ge Ge3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Hf3(Cu2Ge)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3(Cu2Ge)2\n_chemical_formula_sum 'Hf3 Cu4 Ge2'\n_cell_volume 141.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.0 0.59 0.5 1.0\n Hf Hf7 1 0.41 0.41 0.5 1.0\n Hf Hf8 1 0.59 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.0 0.0 1.0\n Cu Cu2 1 0.76 0.76 0.0 1.0\n Cu Cu3 1 0.0 0.24 0.0 1.0\n Ge Ge4 1 0.67 0.33 0.0 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 3.3\nHf 2 3.3 1 154\nCu 2 2.6 1 77 3 0\nCu 4 2.5 3 52 2 90\nCu 2 3.0 5 91 3 101\nCu 4 2.5 5 64 1 29\nGe 5 2.5 6 30 3 -43\nGe 7 2.5 6 30 1 43", + "mbid": "mb-log-kvrh-03891", + "atom_sequences": "Hf Hf Hf Cu Cu Cu Cu Ge Ge", + "atom_sequences_plusplus": "Hf Hf Hf Cu Cu Cu Cu Ge Ge 6.39 6.39 3.99 90 90 120", + "crystal_text_llm": "6.4 6.4 4.0\n90 90 120\nHf\n0.00 0.59 0.50\nHf\n0.41 0.41 0.50\nHf\n0.59 0.00 0.50\nCu\n0.00 0.00 0.50\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nCu\n0.00 0.24 0.00\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00", + "slices": "Hf Hf Hf Cu Cu Cu Cu Ge Ge 0 7 - o o 0 7 - o + 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 5 - o o 0 5 - o + 0 3 o + o 0 6 o o o 0 6 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 6 o o o 1 6 o o + 1 3 o o o 1 8 o o o 1 8 o o + 1 2 o + o 1 2 o o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 5 o o o 1 5 o o + 2 8 o - o 2 8 o - + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 5 o - o 2 5 o - + 2 6 + o o 2 6 + o + 2 3 + o o 3 5 - - o 3 5 - - + 3 6 o o o 3 6 o o + 3 4 o o o 3 4 o o + 4 5 - - o 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + o 6 7 - o o 6 8 o o o " + }, + { + "local_env": "R-3m\nLi (1a) [Li][Al][Al]([Al]([Li])[Li])[Al].[Li][Al][Al]([Al]([Li])[Li])[Al].[Li]\nLi (2c) [Li][Al]1[Al][Al][Al]([Al][Al]1)[Li].[Li][Al]([Li])[Li].[Li].[Li].[Li]\nAl (2c) [Li][Al][Al]([Al]([Li])[Li])([Al])([Li])([Li])[Li].[Li][Li].[Li].[Li].[Li]", + "composition": "Al2Li3", + "cif_symmetrized": "data_Li3Al2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 14.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Li3Al2\n_chemical_formula_sum 'Li9 Al6'\n_cell_volume 242.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.4 1.0\n Li Li1 3 0.0 0.0 0.0 1.0\n Al Al2 6 0.0 0.0 0.2 1.0\n", + "cif_p1": "data_Li3Al2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.37\n_cell_angle_alpha 48.86\n_cell_angle_beta 48.86\n_cell_angle_gamma 48.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Al2\n_chemical_formula_sum 'Li3 Al2'\n_cell_volume 80.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6 0.6 0.6 1.0\n Li Li1 1 0.4 0.4 0.4 1.0\n Li Li2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.2 0.2 0.2 1.0\n Al Al4 1 0.8 0.8 0.8 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 2 5.7 1 180\nAl 3 2.8 2 0 1 -90\nAl 1 2.9 2 180 4 -90", + "mbid": "mb-log-kvrh-03899", + "atom_sequences": "Li Li Li Al Al", + "atom_sequences_plusplus": "Li Li Li Al Al 5.37 5.37 5.37 48 48 48", + "crystal_text_llm": "5.4 5.4 5.4\n48 48 48\nLi\n0.60 0.60 0.60\nLi\n0.40 0.40 0.40\nLi\n0.00 0.00 0.00\nAl\n0.20 0.20 0.20\nAl\n0.80 0.80 0.80", + "slices": "Li Li Li Al Al 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 1 4 - o o 1 4 o - o 1 4 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 2 4 - - - 2 4 - - o 2 4 o - - 2 4 - o - 3 4 - - o 3 4 - o - 3 4 o - - " + }, + { + "local_env": "P6/mmm\nHo (1a) [Ni@@]123[Ni@]45[B@]63[Ni]378[B@@]92[Ni@]21[Ni@@]1%10[B@@]%112[Ni]239[Ni]39%11[B@@]%11%10[Ni@]%101[Ni@@]14[B@@]45[Ni]567[Ni]674[B@]%101[Ni]9%117[Ho]82356.[Ho].[Ho]\nHo (1b) [Ho]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Ho]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Ho]%10%1714[Ni]9%13%15%16\nB (2c) [Ni]12[Ni]3[Ni]4[Ni]3[B]34[Ni]1[Ni]23\nNi (2d) [Ni]123[Ni]4567[Ho]89%102[Ni]2%11%121[Ho]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ho]%14%1531[Ni]%1342\nNi (6i) [Ni]12[Ni]3[Ni@]45[Ni@]63[Ni]374([Ni@@]41[Ni@@]23B74)B56", + "composition": "B2Ho2Ni8", + "cif_symmetrized": "data_HoNi4B\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoNi4B\n_chemical_formula_sum 'Ho2 Ni8 B2'\n_cell_volume 147.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ho Ho1 1 0.0 0.0 0.5 1.0\n Ni Ni2 6 0.0 0.5 0.21 1.0\n Ni Ni3 2 0.33 0.67 0.5 1.0\n B B4 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNi4B\n_chemical_formula_sum 'Ho2 Ni8 B2'\n_cell_volume 147.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.0 0.0 0.5 1.0\n Ho Ho11 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.0 0.5 0.21 1.0\n Ni Ni3 1 0.5 0.0 0.79 1.0\n Ni Ni4 1 0.5 0.5 0.79 1.0\n Ni Ni5 1 0.0 0.5 0.79 1.0\n Ni Ni6 1 0.33 0.67 0.5 1.0\n Ni Ni7 1 0.67 0.33 0.5 1.0\n Ni Ni8 1 0.5 0.0 0.21 1.0\n Ni Ni9 1 0.5 0.5 0.21 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 3.5\nNi 2 2.9 1 60\nNi 1 3.2 3 134 2 110\nNi 4 2.5 1 67 3 40\nNi 5 2.5 1 67 3 68\nNi 6 2.5 3 35 5 30\nNi 4 2.5 5 60 1 66\nNi 8 2.5 2 35 1 121\nNi 3 2.5 9 30 8 59\nB 3 2.0 10 53 2 -82\nB 9 2.0 10 53 2 82", + "mbid": "mb-log-kvrh-03901", + "atom_sequences": "Ho Ho Ni Ni Ni Ni Ni Ni Ni Ni B B", + "atom_sequences_plusplus": "Ho Ho Ni Ni Ni Ni Ni Ni Ni Ni B B 4.95 4.95 6.95 90 90 120", + "crystal_text_llm": "5.0 5.0 6.9\n90 90 120\nHo\n0.00 0.00 0.50\nHo\n0.00 0.00 0.00\nNi\n0.00 0.50 0.21\nNi\n0.50 0.00 0.79\nNi\n0.50 0.50 0.79\nNi\n0.00 0.50 0.79\nNi\n0.33 0.67 0.50\nNi\n0.67 0.33 0.50\nNi\n0.50 0.00 0.21\nNi\n0.50 0.50 0.21\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00", + "slices": "Ho Ho Ni Ni Ni Ni Ni Ni Ni Ni B B 0 9 - - o 0 9 o o o 0 6 - - o 0 6 o - o 0 6 o o o 0 4 - - o 0 4 o o o 0 2 o o o 0 2 o - o 0 8 - o o 0 8 o o o 0 5 o o o 0 5 o - o 0 7 - o o 0 7 - - o 0 7 o o o 0 3 - o o 0 3 o o o 0 1 o o o 0 1 o o + 1 4 - - - 1 4 o o - 1 10 - - o 1 10 o - o 1 10 o o o 1 9 - - o 1 9 o o o 1 5 o o - 1 5 o - - 1 3 - o - 1 3 o o - 1 2 o o o 1 2 o - o 1 11 - o o 1 11 - - o 1 11 o o o 1 8 - o o 1 8 o o o 2 11 - o o 2 8 - o o 2 8 o + o 2 7 - o o 2 9 - o o 2 9 o o o 2 10 o o o 2 6 o o o 3 5 o - o 3 5 + o o 3 4 o o o 3 4 o - o 3 6 o - o 3 10 o - + 3 7 o o o 3 11 o o + 4 6 o o o 4 10 o o + 4 5 o o o 4 5 + o o 4 7 o o o 4 11 o o + 5 7 - o o 5 11 - o + 5 6 o o o 5 10 o o + 6 7 - o o 6 7 o o o 6 7 o + o 6 9 o o o 6 8 o + o 7 9 o o o 7 8 o o o 8 9 o o o 8 9 o - o 8 10 o - o 8 11 o o o 9 10 o o o 9 11 o o o " + }, + { + "local_env": "Cmcm\nTb (2c) [Ni]1234[Al]5[Al]3[Tb@@]36[Al]2[Al]1[Tb@@]15[Al@]25[Tb]7894[Al@@]43[Ni]3%108[Al]1[Al]153[Ni]329[Al@@]67[Al]4%1013\nNi (2c) [Tb]123[Al]456[Al]783[Tb]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Tb]3%10%111\nAl (4f) [Tb]1234[Tb]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Tb]68%10[Ni]%1031[Tb]132[Al]45[Tb]271[Al]%116%103[Ni]%12982", + "composition": "Al4Ni2Tb2", + "cif_symmetrized": "data_TbAl2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 10.32\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TbAl2Ni\n_chemical_formula_sum 'Tb4 Al8 Ni4'\n_cell_volume 287.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.06 0.75 1.0\n Al Al1 8 0.0 0.34 0.55 1.0\n Ni Ni2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_TbAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.54\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbAl2Ni\n_chemical_formula_sum 'Tb2 Al4 Ni2'\n_cell_volume 143.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.06 0.12 0.75 1.0\n Tb Tb7 1 0.94 0.88 0.25 1.0\n Al Al0 1 0.34 0.68 0.95 1.0\n Al Al1 1 0.66 0.32 0.05 1.0\n Al Al2 1 0.66 0.32 0.45 1.0\n Al Al3 1 0.34 0.68 0.55 1.0\n Ni Ni4 1 0.78 0.57 0.75 1.0\n Ni Ni5 1 0.22 0.43 0.25 1.0\n", + "zmatrix": "Tb\nTb 1 5.6\nAl 1 3.2 2 68\nAl 2 3.2 1 68 3 -180\nAl 4 2.7 1 25 2 56\nAl 3 2.7 5 39 2 42\nNi 5 2.5 3 27 6 124\nNi 6 2.5 4 27 5 -124", + "mbid": "mb-log-kvrh-03908", + "atom_sequences": "Tb Tb Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Tb Tb Al Al Al Al Ni Ni 4.05 5.54 6.88 90 90 111", + "crystal_text_llm": "4.1 5.5 6.9\n90 90 111\nTb\n0.06 0.12 0.75\nTb\n0.94 0.88 0.25\nAl\n0.34 0.68 0.95\nAl\n0.66 0.32 0.05\nAl\n0.66 0.32 0.45\nAl\n0.34 0.68 0.55\nNi\n0.78 0.57 0.75\nNi\n0.22 0.43 0.25", + "slices": "Tb Tb Al Al Al Al Ni Ni 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 - o o 0 4 o o o 0 3 - o + 0 3 o o + 0 6 - o o 0 6 - - o 0 6 o o o 0 1 - - o 0 1 - - + 1 2 o o - 1 2 + o - 1 7 o o o 1 7 + o o 1 7 + + o 1 5 o o o 1 5 + o o 1 3 o + o 1 3 o o o 1 3 + + o 1 4 o + o 1 4 o o o 1 4 + + o 2 6 - o o 2 6 o o o 2 3 - o + 2 3 o o + 2 7 o o + 2 5 o o o 3 6 o o - 3 7 o o o 3 7 + o o 3 4 o o o 4 7 o o o 4 7 + o o 4 6 o o o 4 5 o o o 4 5 + o o 5 6 - o o 5 6 o o o 5 7 o o o " + }, + { + "local_env": "Pnma\nS (4c) S1[Sm]234[Sm]561[S]173[Sm]384[Sm]61([S@@]5[Sm@]7(S2)S8)S3\nS (4c) S1[Sm][S]234[Sm]1[S]([Sm]3)[Sm]4S[Sm]2\nSm (4c) [S][Sm]([S])([S])([S])([S])[S].[S]\nSm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]\nS (4c) [Sm][S]12([Sm])[Sm]3S[Sm]452([Sm]1(S4)S5)S3", + "composition": "S12Sm8", + "cif_symmetrized": "data_Sm2S3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.44\n_cell_length_b 4.0\n_cell_length_c 15.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Sm2S3\n_chemical_formula_sum 'Sm8 S12'\n_cell_volume 460.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.14 0.25 0.8 1.0\n Sm Sm1 4 0.23 0.75 0.54 1.0\n S S2 4 0.01 0.25 0.61 1.0\n S S3 4 0.12 0.75 0.93 1.0\n S S4 4 0.15 0.25 0.22 1.0\n", + "cif_p1": "data_Sm2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 7.44\n_cell_length_c 15.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2S3\n_chemical_formula_sum 'Sm8 S12'\n_cell_volume 460.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm12 1 0.25 0.64 0.3 1.0\n Sm Sm13 1 0.75 0.36 0.7 1.0\n Sm Sm14 1 0.25 0.14 0.2 1.0\n Sm Sm15 1 0.75 0.86 0.8 1.0\n Sm Sm16 1 0.25 0.27 0.96 1.0\n Sm Sm17 1 0.75 0.73 0.04 1.0\n Sm Sm18 1 0.25 0.77 0.54 1.0\n Sm Sm19 1 0.75 0.23 0.46 1.0\n S S0 1 0.25 0.88 0.93 1.0\n S S1 1 0.75 0.12 0.07 1.0\n S S2 1 0.25 0.38 0.57 1.0\n S S3 1 0.75 0.62 0.43 1.0\n S S4 1 0.25 0.65 0.72 1.0\n S S5 1 0.75 0.35 0.28 1.0\n S S6 1 0.25 0.15 0.78 1.0\n S S7 1 0.75 0.85 0.22 1.0\n S S8 1 0.75 0.99 0.61 1.0\n S S9 1 0.25 0.01 0.39 1.0\n S S10 1 0.75 0.49 0.89 1.0\n S S11 1 0.25 0.51 0.11 1.0\n", + "zmatrix": "Sm\nSm 1 7.0\nSm 1 4.0 2 92\nSm 2 4.0 1 92 3 -180\nSm 2 4.4 4 80 1 -136\nSm 1 4.4 3 80 2 136\nSm 1 3.9 2 36 4 -24\nSm 2 3.9 1 36 3 24\nS 4 2.9 5 57 2 159\nS 3 2.9 6 57 1 -159\nS 8 2.8 2 48 7 -43\nS 7 2.8 1 48 8 43\nS 4 2.8 7 39 2 -55\nS 3 2.8 8 39 1 55\nS 2 2.8 5 39 11 -45\nS 1 2.8 6 39 12 45\nS 7 2.8 4 43 13 179\nS 8 2.8 3 43 14 -179\nS 5 2.8 2 43 4 -34\nS 6 2.8 1 43 3 34", + "mbid": "mb-log-kvrh-03910", + "atom_sequences": "Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S", + "atom_sequences_plusplus": "Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S 4.0 7.44 15.5 90 90 90", + "crystal_text_llm": "4.0 7.4 15.5\n90 90 90\nSm\n0.25 0.64 0.30\nSm\n0.75 0.36 0.70\nSm\n0.25 0.14 0.20\nSm\n0.75 0.86 0.80\nSm\n0.25 0.27 0.96\nSm\n0.75 0.73 0.04\nSm\n0.25 0.77 0.54\nSm\n0.75 0.23 0.46\nS\n0.25 0.88 0.93\nS\n0.75 0.12 0.07\nS\n0.25 0.38 0.57\nS\n0.75 0.62 0.43\nS\n0.25 0.65 0.72\nS\n0.75 0.35 0.28\nS\n0.25 0.15 0.78\nS\n0.75 0.85 0.22\nS\n0.75 0.99 0.61\nS\n0.25 0.01 0.39\nS\n0.75 0.49 0.89\nS\n0.25 0.51 0.11", + "slices": "Sm Sm Sm Sm Sm Sm Sm Sm S S S S S S S S S S S S 0 13 - o o 0 13 o o o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 19 o o o 0 17 o + o 1 14 o o o 1 14 + o o 1 10 o o o 1 10 + o o 1 12 o o o 1 12 + o o 1 16 o - o 1 18 o o o 2 9 - o o 2 9 o o o 2 15 - - o 2 15 o - o 2 13 - o o 2 13 o o o 2 17 o o o 2 19 o o o 3 12 o o o 3 12 + o o 3 14 o + o 3 14 + + o 3 8 o o o 3 8 + o o 3 18 o o o 3 16 o o o 4 9 - o + 4 9 o o + 4 18 - o o 4 18 o o o 4 14 o o o 4 8 o - o 4 19 o o + 5 19 o o o 5 19 + o o 5 8 o o - 5 8 + o - 5 18 o o - 5 9 o + o 5 15 o o o 6 11 - o o 6 11 o o o 6 16 - o o 6 16 o o o 6 12 o o o 6 10 o o o 6 17 o + o 7 17 o o o 7 17 + o o 7 10 o o o 7 10 + o o 7 16 o - o 7 13 o o o 7 11 o o o 8 9 - + + 8 9 o + + 8 14 o + o 8 18 o o o 8 18 - o o 9 15 o - o 9 19 + o o 9 19 o o o 10 11 - o o 10 11 o o o 10 12 o o o 10 16 o - o 10 16 - - o 11 13 o o o 11 17 + + o 11 17 o + o 12 18 o o o 12 18 - o o 13 19 + o o 13 19 o o o 14 16 o - o 14 16 - - o 15 17 + + o 15 17 o + o " + }, + { + "local_env": "Cmcm\nRu (2c) [Al]1[Al][Ru]2341[Al]1[Al]5[Al]64[Al]43[Al]1[Al]4[Al]2[Al]56\nAl (4e) [Al][Ru]12([Al])[Al][Al]342[Al]251([Al][Al]2)[Al][Ru]35([Al]4)[Al]\nAl (4f) [Al]1[Al][Al]2[Al]3[Al]1[Al]1423[Al][Ru]2354[Al@@]1([Al]2)[Al]3[Al]5\nAl (4g) [Al]1[Ru@]23[Al]451[Al@]16[Ru]785[Al@]4([Al@]7([Al]2)[Al@]18[Al]3)[Al][Al]6", + "composition": "Al12Ru2", + "cif_symmetrized": "data_Al6Ru\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.5\n_cell_length_b 6.56\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Al6Ru\n_chemical_formula_sum 'Al24 Ru4'\n_cell_volume 444.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.0 0.14 0.1 1.0\n Al Al1 8 0.18 0.2 0.75 1.0\n Al Al2 8 0.18 0.5 0.0 1.0\n Ru Ru3 4 0.0 0.46 0.25 1.0\n", + "cif_p1": "data_Al6Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al6Ru\n_chemical_formula_sum 'Al12 Ru2'\n_cell_volume 222.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.32 0.68 0.0 1.0\n Al Al1 1 0.68 0.32 0.5 1.0\n Al Al2 1 0.68 0.32 0.0 1.0\n Al Al3 1 0.32 0.68 0.5 1.0\n Al Al4 1 0.14 0.14 0.1 1.0\n Al Al5 1 0.86 0.86 0.6 1.0\n Al Al6 1 0.14 0.14 0.4 1.0\n Al Al7 1 0.86 0.86 0.9 1.0\n Al Al8 1 0.62 0.98 0.25 1.0\n Al Al9 1 0.38 0.02 0.75 1.0\n Al Al10 1 0.98 0.62 0.25 1.0\n Al Al11 1 0.02 0.38 0.75 1.0\n Ru Ru12 1 0.46 0.46 0.25 1.0\n Ru Ru13 1 0.54 0.54 0.75 1.0\n", + "zmatrix": "Al\nAl 1 5.3\nAl 1 2.7 2 59\nAl 2 2.7 1 59 3 -180\nAl 1 2.9 3 62 2 -69\nAl 2 2.9 4 62 1 111\nAl 5 2.7 4 37 2 65\nAl 6 2.7 2 108 4 100\nAl 1 3.0 4 41 6 -30\nAl 2 3.0 7 72 4 100\nAl 9 2.7 2 48 3 -52\nAl 10 2.7 4 48 7 -100\nRu 7 2.5 5 57 9 -17\nRu 6 2.5 8 57 10 17", + "mbid": "mb-log-kvrh-03911", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru 4.98 4.98 9.04 90 90 97", + "crystal_text_llm": "5.0 5.0 9.0\n90 90 97\nAl\n0.32 0.68 0.00\nAl\n0.68 0.32 0.50\nAl\n0.68 0.32 0.00\nAl\n0.32 0.68 0.50\nAl\n0.14 0.14 0.10\nAl\n0.86 0.86 0.60\nAl\n0.14 0.14 0.40\nAl\n0.86 0.86 0.90\nAl\n0.62 0.98 0.25\nAl\n0.38 0.02 0.75\nAl\n0.98 0.62 0.25\nAl\n0.02 0.38 0.75\nRu\n0.46 0.46 0.25\nRu\n0.54 0.54 0.75", + "slices": "Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru 0 11 o o - 0 4 o o o 0 4 o + o 0 10 - o o 0 7 - o - 0 7 o o - 0 13 o o - 0 12 o o o 0 2 o o o 0 9 o + - 0 8 o o o 1 6 o o o 1 6 + o o 1 8 o - o 1 9 o o o 1 12 o o o 1 13 o o o 1 3 o o o 1 5 o - o 1 5 o o o 1 10 o o o 1 11 + o o 2 9 o o - 2 4 o o o 2 4 + o o 2 8 o - o 2 13 o o - 2 12 o o o 2 7 o - - 2 7 o o - 2 11 + o - 2 10 o o o 3 6 o o o 3 6 o + o 3 10 - o o 3 11 o o o 3 5 - o o 3 5 o o o 3 12 o o o 3 13 o o o 3 8 o o o 3 9 o + o 4 7 - - - 4 10 - - o 4 10 - o o 4 8 - - o 4 8 o - o 4 12 o o o 4 6 o o o 5 13 o o o 5 9 o + o 5 9 + + o 5 11 + o o 5 11 + + o 5 6 + + o 5 7 o o o 6 10 - - o 6 10 - o o 6 8 - - o 6 8 o - o 6 12 o o o 7 13 o o o 7 9 o + o 7 9 + + o 7 11 + o o 7 11 + + o 8 12 o o o 8 12 o + o 8 10 o o o 9 11 o o o 9 13 o - o 9 13 o o o 10 12 o o o 10 12 + o o 11 13 - o o 11 13 o o o " + }, + { + "local_env": "P6_3/mmc\nCu (2b) [P][Cu]([P])[P].[Li][Li].[Li][Li].[Li][Li]\nP (2d) [Li][P][Cu].[Li][Li].[Li][Li].[Li][Li].[Li].[Cu].[Cu]\nLi (4f) [Li]P1[Cu]P([Li])[Cu]P([Cu]1)[Li].[Li][Li].[P]", + "composition": "Cu2Li4P2", + "cif_symmetrized": "data_Li2CuP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li2CuP\n_chemical_formula_sum 'Li4 Cu2 P2'\n_cell_volume 108.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.42 1.0\n Cu Cu1 2 0.0 0.0 0.25 1.0\n P P2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Li2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuP\n_chemical_formula_sum 'Li4 Cu2 P2'\n_cell_volume 108.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.92 1.0\n Li Li1 1 0.33 0.67 0.42 1.0\n Li Li2 1 0.67 0.33 0.58 1.0\n Li Li3 1 0.33 0.67 0.08 1.0\n Cu Cu6 1 0.0 0.0 0.75 1.0\n Cu Cu7 1 0.0 0.0 0.25 1.0\n P P4 1 0.67 0.33 0.25 1.0\n P P5 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.5\nLi 1 2.6 2 31\nLi 2 2.6 3 119 1 180\nCu 3 2.7 1 61 2 -60\nCu 4 2.7 2 61 3 60\nP 6 2.3 3 48 2 90\nP 5 2.3 2 48 1 49", + "mbid": "mb-log-kvrh-03913", + "atom_sequences": "Li Li Li Li Cu Cu P P", + "atom_sequences_plusplus": "Li Li Li Li Cu Cu P P 4.03 4.03 7.72 90 90 120", + "crystal_text_llm": "4.0 4.0 7.7\n90 90 120\nLi\n0.67 0.33 0.92\nLi\n0.33 0.67 0.42\nLi\n0.67 0.33 0.58\nLi\n0.33 0.67 0.08\nCu\n0.00 0.00 0.75\nCu\n0.00 0.00 0.25\nP\n0.67 0.33 0.25\nP\n0.33 0.67 0.75", + "slices": "Li Li Li Li Cu Cu P P 0 4 o o o 0 4 + o o 0 4 + + o 0 7 o o o 0 7 o - o 0 7 + o o 0 3 o o + 0 3 o - + 0 3 + o + 0 2 o o o 0 6 o o + 1 6 - o o 1 6 o o o 1 6 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 5 o + o 1 5 o o o 1 5 + + o 1 3 o o o 1 7 o o o 2 4 o o o 2 4 + o o 2 4 + + o 2 7 o o o 2 7 o - o 2 7 + o o 2 6 o o o 3 6 - o o 3 6 o o o 3 6 o + o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o - 4 7 - - o 4 7 o - o 4 7 o o o 5 6 - o o 5 6 - - o 5 6 o o o " + }, + { + "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Yb]4567[Yb]89%101[Yb]1%11%123[Yb]3%1324[Cd]2581[Yb]1458[Cd@@]63[Yb]365[Cd@]%12%13[Yb@@]53[Cd@]%10%11[Yb]24([Cd@]791)[Cd@]865\nYb (1b) [Cd]12[Yb@]34[Cd]5[Yb@]61[Cd@@]17[Yb@]85[Cd@@]53[Yb]39%101[Cd@@]14[Yb@@]42[Cd@@]63[Yb@@]27[Cd@@]94[Yb@]51[Cd@]8%102", + "composition": "CdYb", + "cif_symmetrized": "data_YbCd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YbCd\n_chemical_formula_sum 'Yb1 Cd1'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.5 0.5 0.5 1.0\n Cd Cd1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YbCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCd\n_chemical_formula_sum 'Yb1 Cd1'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Yb\nCd 1 3.3", + "mbid": "mb-log-kvrh-03926", + "atom_sequences": "Yb Cd", + "atom_sequences_plusplus": "Yb Cd 3.81 3.81 3.81 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nYb\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", + "slices": "Yb Cd 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1[Ir]234[B][Ir]564[Ir]47([Ir]83([B]2)([B]4)[Ba][Ir]234[Ir]91([B]2)[B][Ir]19([Ba]8)([Ba]6)[B][Ir]31([B]4)[Ba]7)[B]5\nIr (2d) [B][Ir]([B])([B])[B]\nB (2e) [Ir]12[Ir]3[B]42[Ir]1[Ir]34", + "composition": "B2BaIr2", + "cif_symmetrized": "data_Ba(BIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 11.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(BIr)2\n_chemical_formula_sum 'Ba2 B4 Ir4'\n_cell_volume 181.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.0 0.32 1.0\n Ir Ir2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(BIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 6.41\n_cell_angle_alpha 107.99\n_cell_angle_beta 107.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BIr)2\n_chemical_formula_sum 'Ba1 B2 Ir2'\n_cell_volume 90.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.0 0.0 0.0 1.0\n B B0 1 0.68 0.68 0.36 1.0\n B B1 1 0.32 0.32 0.64 1.0\n Ir Ir3 1 0.75 0.25 0.5 1.0\n Ir Ir4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nB 1 3.5\nB 2 3.2 1 66\nIr 3 2.1 2 41 1 90\nIr 2 2.1 3 41 4 -180", + "mbid": "mb-log-kvrh-03928", + "atom_sequences": "Ba B B Ir Ir", + "atom_sequences_plusplus": "Ba B B Ir Ir 3.96 3.96 6.41 107 107 90", + "crystal_text_llm": "4.0 4.0 6.4\n107 107 90\nBa\n0.00 0.00 0.00\nB\n0.68 0.68 0.36\nB\n0.32 0.32 0.64\nIr\n0.75 0.25 0.50\nIr\n0.25 0.75 0.50", + "slices": "Ba B B Ir Ir 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P-62m\nFe (1a) [Sc]1234[Sc]567[Sc]891[Sc]12[Sc]2%10%11[Fe]%12468[Sc]41%10[Sc]35[Sc]%11%124[Sc]792\nTe (2d) [Te]1[Sc]234[Sc]5[Sc]2[Sc]25[Sc]5[Sc]61([Sc]3[Sc]46)[Sc]25\nSc (3f) [Te]1[Sc]2[Te][Sc]3[Sc]1[Fe]143[Sc][Sc@]34[Te][Sc]2[Te][Sc]13\nSc (3g) [Sc]1[Sc][Te][Sc]234([Te]1)[Fe]156[Sc]7893[Fe]32([Sc]2417[Sc]5[Sc]32)[Sc]9[Sc]68", + "composition": "FeSc6Te2", + "cif_symmetrized": "data_Sc6FeTe2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Sc6FeTe2\n_chemical_formula_sum 'Sc6 Fe1 Te2'\n_cell_volume 196.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.23 0.5 1.0\n Sc Sc1 3 0.0 0.62 0.0 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Te Te3 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_Sc6FeTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc6FeTe2\n_chemical_formula_sum 'Sc6 Fe1 Te2'\n_cell_volume 196.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.23 0.0 0.5 1.0\n Sc Sc1 1 0.77 0.77 0.5 1.0\n Sc Sc2 1 0.0 0.23 0.5 1.0\n Sc Sc3 1 0.62 0.0 0.0 1.0\n Sc Sc4 1 0.38 0.38 0.0 1.0\n Sc Sc5 1 0.0 0.62 0.0 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n Te Te7 1 0.33 0.67 0.5 1.0\n Te Te8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 5.3\nSc 1 3.1 2 73\nSc 1 3.5 2 79 3 147\nSc 1 3.2 3 61 2 -43\nSc 3 3.5 5 76 2 89\nFe 3 2.6 1 53 5 73\nTe 3 3.0 2 30 5 -115\nTe 2 3.0 1 30 4 -33", + "mbid": "mb-log-kvrh-03929", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Fe Te Te", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Fe Te Te 7.72 7.72 3.81 90 90 120", + "crystal_text_llm": "7.7 7.7 3.8\n90 90 119\nSc\n0.23 0.00 0.50\nSc\n0.77 0.77 0.50\nSc\n0.00 0.23 0.50\nSc\n0.62 0.00 0.00\nSc\n0.38 0.38 0.00\nSc\n0.00 0.62 0.00\nFe\n0.00 0.00 0.00\nTe\n0.33 0.67 0.50\nTe\n0.67 0.33 0.50", + "slices": "Sc Sc Sc Sc Sc Sc Fe Te Te 0 5 o - o 0 5 o - + 0 1 - - o 0 6 o o o 0 6 o o + 0 4 o o o 0 4 o o + 0 2 o o o 0 7 o - o 0 8 o o o 0 3 o o + 0 3 o o o 1 7 o o o 1 3 o + o 1 3 o + + 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + + o 1 6 + + + 1 2 + + o 1 4 o o + 1 4 o o o 2 3 - o o 2 3 - o + 2 8 - o o 2 6 o o o 2 6 o o + 2 4 o o o 2 4 o o + 2 7 o o o 2 5 o o + 2 5 o o o 3 7 o - - 3 7 o - o 3 8 o o - 3 8 o o o 3 6 + o o 4 6 o o o 4 7 o o - 4 7 o o o 4 8 o o - 4 8 o o o 5 8 - o - 5 8 - o o 5 6 o + o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "Pnnm\nSb (4g) [Hf]1[Sb][Hf@]23[Hf@@]4([Sb]1)[Sb]3[Hf]([Sb][Sb]2)[Sb][Sb]4\nSb (4g) [Sb]1[Hf@]23[Sb][Hf]451[Sb][Hf@]1([Sb]3)[Sb]5[Hf@]1([Sb]2)[Sb]4\nSb (4g) [Sb]1[Hf]2[Hf]3[Sb]2[Hf@@]24[Hf][Hf@@]51[Sb]2[Hf@@]45[Sb]3\nHf (4g) [Sb][Hf]123([Sb][Sb][Sb]1)[Sb]1[Sb][Hf@@]41[Sb]2[Sb]34\nSb (4g) [Sb][Sb]1[Hf@@]2([Hf@@]1([Sb])[Sb][Hf]([Sb]2)([Sb])[Sb])[Sb]\nHf (4g) [Sb][Sb]1[Sb][Hf]21([Sb])([Sb])[Sb]1[Sb][Sb]2[Sb]1", + "composition": "Hf8Sb16", + "cif_symmetrized": "data_HfSb2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 9.99\n_cell_length_b 15.12\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf8 Sb16'\n_cell_volume 589.63\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.02 0.25 0.0 1.0\n Hf Hf1 4 0.17 0.51 0.0 1.0\n Sb Sb2 4 0.01 0.4 0.5 1.0\n Sb Sb3 4 0.12 0.06 0.0 1.0\n Sb Sb4 4 0.16 0.84 0.5 1.0\n Sb Sb5 4 0.23 0.2 0.5 1.0\n", + "cif_p1": "data_HfSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 9.99\n_cell_length_c 15.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf8 Sb16'\n_cell_volume 589.63\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf16 1 0.5 0.52 0.25 1.0\n Hf Hf17 1 0.5 0.48 0.75 1.0\n Hf Hf18 1 0.0 0.02 0.25 1.0\n Hf Hf19 1 0.0 0.98 0.75 1.0\n Hf Hf20 1 0.0 0.83 0.49 1.0\n Hf Hf21 1 0.0 0.17 0.51 1.0\n Hf Hf22 1 0.5 0.33 0.01 1.0\n Hf Hf23 1 0.5 0.67 0.99 1.0\n Sb Sb0 1 0.0 0.51 0.1 1.0\n Sb Sb1 1 0.0 0.49 0.9 1.0\n Sb Sb2 1 0.5 0.01 0.4 1.0\n Sb Sb3 1 0.5 0.99 0.6 1.0\n Sb Sb4 1 0.0 0.73 0.3 1.0\n Sb Sb5 1 0.0 0.27 0.7 1.0\n Sb Sb6 1 0.5 0.23 0.2 1.0\n Sb Sb7 1 0.5 0.77 0.8 1.0\n Sb Sb8 1 0.0 0.88 0.94 1.0\n Sb Sb9 1 0.0 0.12 0.06 1.0\n Sb Sb10 1 0.5 0.38 0.56 1.0\n Sb Sb11 1 0.5 0.62 0.44 1.0\n Sb Sb12 1 0.0 0.66 0.66 1.0\n Sb Sb13 1 0.0 0.34 0.34 1.0\n Sb Sb14 1 0.5 0.16 0.84 1.0\n Sb Sb15 1 0.5 0.84 0.16 1.0\n", + "zmatrix": "Hf\nHf 1 7.5\nHf 1 5.4 2 88\nHf 2 5.4 1 88 3 -137\nHf 4 4.2 1 16 2 -149\nHf 3 4.2 2 16 1 -149\nHf 1 4.2 3 65 6 177\nHf 2 4.2 4 65 5 177\nSb 1 3.0 7 47 3 -92\nSb 2 3.0 8 47 4 -92\nSb 3 3.0 6 46 1 91\nSb 4 3.0 5 46 2 91\nSb 1 3.0 5 31 9 17\nSb 2 3.0 6 31 10 17\nSb 3 3.0 1 26 7 43\nSb 4 3.0 2 26 8 43\nSb 8 3.0 4 31 16 179\nSb 7 3.0 3 31 15 179\nSb 6 3.0 2 31 14 179\nSb 19 2.9 5 33 1 29\nSb 5 3.0 2 22 16 -80\nSb 6 3.0 1 22 15 -80\nSb 14 3.1 2 70 10 -78\nSb 13 3.1 1 70 9 -78", + "mbid": "mb-log-kvrh-03931", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 3.9 9.99 15.12 90 90 90", + "crystal_text_llm": "3.9 10.0 15.1\n90 90 90\nHf\n0.50 0.52 0.25\nHf\n0.50 0.48 0.75\nHf\n0.00 0.02 0.25\nHf\n0.00 0.98 0.75\nHf\n0.00 0.83 0.49\nHf\n0.00 0.17 0.51\nHf\n0.50 0.33 0.01\nHf\n0.50 0.67 0.99\nSb\n0.00 0.51 0.10\nSb\n0.00 0.49 0.90\nSb\n0.50 0.01 0.40\nSb\n0.50 0.99 0.60\nSb\n0.00 0.73 0.30\nSb\n0.00 0.27 0.70\nSb\n0.50 0.23 0.20\nSb\n0.50 0.77 0.80\nSb\n0.00 0.88 0.94\nSb\n0.00 0.12 0.06\nSb\n0.50 0.38 0.56\nSb\n0.50 0.62 0.44\nSb\n0.00 0.66 0.66\nSb\n0.00 0.34 0.34\nSb\n0.50 0.16 0.84\nSb\n0.50 0.84 0.16", + "slices": "Hf Hf Hf Hf Hf Hf Hf Hf Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb 0 8 o o o 0 8 + o o 0 21 o o o 0 21 + o o 0 12 o o o 0 12 + o o 0 14 o o o 0 23 o o o 0 19 o o o 1 13 o o o 1 13 + o o 1 20 o o o 1 20 + o o 1 9 o o o 1 9 + o o 1 18 o o o 1 22 o o o 1 15 o o o 2 23 - - o 2 23 o - o 2 10 - o o 2 10 o o o 2 14 - o o 2 14 o o o 2 12 o - o 2 17 o o o 2 21 o o o 3 15 - o o 3 15 o o o 3 11 - o o 3 11 o o o 3 22 - + o 3 22 o + o 3 20 o o o 3 16 o o o 3 13 o + o 4 19 - o o 4 19 o o o 4 10 - + o 4 10 o + o 4 11 - o o 4 11 o o o 4 12 o o o 4 20 o o o 4 5 o + o 5 10 - o o 5 10 o o o 5 11 - - o 5 11 o - o 5 18 - o o 5 18 o o o 5 21 o o o 5 13 o o o 6 17 o o o 6 17 + o o 6 9 o o - 6 9 + o - 6 8 o o o 6 8 + o o 6 22 o o - 6 14 o o o 6 7 o o - 7 9 o o o 7 9 + o o 7 8 o o + 7 8 + o + 7 16 o o o 7 16 + o o 7 15 o o o 7 23 o o + 8 9 o o - 10 11 o - o 12 19 - o o 12 19 o o o 12 23 - o o 12 23 o o o 13 22 - o o 13 22 o o o 13 18 - o o 13 18 o o o 14 17 o o o 14 17 + o o 14 21 o o o 14 21 + o o 15 20 o o o 15 20 + o o 15 16 o o o 15 16 + o o 16 17 o + + 16 22 o + o 16 22 - + o 17 23 o - o 17 23 - - o 18 19 o o o 18 20 + o o 18 20 o o o 19 21 + o o 19 21 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Hf]1234[Hf]567[Pd]891[Hf]1%104[Pd]4%113[Pd]325[Pd]256[Hf]78([Si]91432)[Hf]%10%115\nPd (4c) [Pd]1234[Hf]567[Si]892[Pd]2%10%114[Si]4%123[Hf@@]31[Hf]1%139[Hf]968[Si]67%10[Pd]524[Hf@]2%12[Si]%1131[Hf]%13962\nHf (4c) [Pd]12[Hf@]34[Si]562[Hf]2789[Si@@]%101[Pd]1[Si@@]42[Pd@]23[Hf@]36[Pd]5[Si@]49[Pd@]%101[Pd@@]84[Si@]723", + "composition": "Hf4Pd4Si4", + "cif_symmetrized": "data_HfSiPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.61\n_cell_length_b 3.89\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural HfSiPd\n_chemical_formula_sum 'Hf4 Si4 Pd4'\n_cell_volume 195.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.03 0.25 0.82 1.0\n Si Si1 4 0.24 0.75 0.62 1.0\n Pd Pd2 4 0.14 0.25 0.44 1.0\n", + "cif_p1": "data_HfSiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 6.61\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiPd\n_chemical_formula_sum 'Hf4 Si4 Pd4'\n_cell_volume 195.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.25 0.53 0.32 1.0\n Hf Hf9 1 0.75 0.47 0.68 1.0\n Hf Hf10 1 0.25 0.03 0.18 1.0\n Hf Hf11 1 0.75 0.97 0.82 1.0\n Si Si0 1 0.25 0.26 0.88 1.0\n Si Si1 1 0.75 0.74 0.12 1.0\n Si Si2 1 0.25 0.76 0.62 1.0\n Si Si3 1 0.75 0.24 0.38 1.0\n Pd Pd4 1 0.75 0.86 0.44 1.0\n Pd Pd5 1 0.25 0.14 0.56 1.0\n Pd Pd6 1 0.75 0.36 0.06 1.0\n Pd Pd7 1 0.25 0.64 0.94 1.0\n", + "zmatrix": "Hf\nHf 1 3.4\nHf 1 3.5 2 99\nHf 2 3.5 1 99 3 -180\nSi 2 2.8 1 95 4 109\nSi 1 2.8 2 95 3 -109\nSi 2 2.7 1 53 4 27\nSi 1 2.7 2 53 3 -27\nPd 7 2.5 6 31 4 3\nPd 8 2.5 5 31 3 -3\nPd 8 2.5 6 42 1 107\nPd 7 2.5 5 42 2 -107", + "mbid": "mb-log-kvrh-03937", + "atom_sequences": "Hf Hf Hf Hf Si Si Si Si Pd Pd Pd Pd", + "atom_sequences_plusplus": "Hf Hf Hf Hf Si Si Si Si Pd Pd Pd Pd 3.89 6.61 7.62 90 90 90", + "crystal_text_llm": "3.9 6.6 7.6\n90 90 90\nHf\n0.25 0.53 0.32\nHf\n0.75 0.47 0.68\nHf\n0.25 0.03 0.18\nHf\n0.75 0.97 0.82\nSi\n0.25 0.26 0.88\nSi\n0.75 0.74 0.12\nSi\n0.25 0.76 0.62\nSi\n0.75 0.24 0.38\nPd\n0.75 0.86 0.44\nPd\n0.25 0.14 0.56\nPd\n0.75 0.36 0.06\nPd\n0.25 0.64 0.94", + "slices": "Hf Hf Hf Hf Si Si Si Si Pd Pd Pd Pd 0 10 - o o 0 10 o o o 0 7 - o o 0 7 o o o 0 1 - o o 0 1 o o o 0 5 - o o 0 5 o o o 0 8 - o o 0 8 o o o 0 9 o o o 0 11 o o - 0 6 o o o 1 9 o o o 1 9 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 11 o o o 1 11 + o o 1 7 o o o 1 10 o o + 1 8 o o o 2 5 - - o 2 5 o - o 2 3 - - - 2 3 o - - 2 8 - - o 2 8 o - o 2 10 - o o 2 10 o o o 2 7 - o o 2 7 o o o 2 11 o - - 2 4 o o - 2 9 o o o 3 6 o o o 3 6 + o o 3 11 o o o 3 11 + o o 3 9 o + o 3 9 + + o 3 4 o + o 3 4 + + o 3 8 o o o 3 5 o o + 3 10 o + + 4 10 - o + 4 10 o o + 4 9 o o o 4 11 o o o 5 11 o o - 5 11 + o - 5 10 o o o 5 8 o o o 6 8 - o o 6 8 o o o 6 11 o o o 6 9 o + o 7 9 o o o 7 9 + o o 7 8 o - o 7 10 o o o 8 9 o + o 8 9 + + o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "Pnma\nSi (4c) [Nb@]123[Rh]456[Nb]781[Rh]193[Si]3%1068[Rh]624[Nb@]21[Rh]1%106[Nb]573[Nb@]921\nNb (4c) [Rh]12[Nb@@]34[Si]562[Nb]2789[Si@]%101[Rh]1[Si@]42[Rh@]23[Nb@]36[Rh]5[Si@@]49[Rh@@]%101[Rh@]84[Si@@]723\nRh (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Rh]5%1343[Si]321[Rh]8%105[Nb]%11%123[Rh]796%13", + "composition": "Nb4Rh4Si4", + "cif_symmetrized": "data_NbSiRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.45\n_cell_length_b 3.78\n_cell_length_c 7.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbSiRh\n_chemical_formula_sum 'Nb4 Si4 Rh4'\n_cell_volume 179.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.25 0.83 1.0\n Si Si1 4 0.23 0.75 0.62 1.0\n Rh Rh2 4 0.15 0.25 0.44 1.0\n", + "cif_p1": "data_NbSiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 6.45\n_cell_length_c 7.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiRh\n_chemical_formula_sum 'Nb4 Si4 Rh4'\n_cell_volume 179.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.47 0.67 1.0\n Nb Nb5 1 0.25 0.03 0.17 1.0\n Nb Nb6 1 0.75 0.97 0.83 1.0\n Nb Nb7 1 0.25 0.53 0.33 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n Rh Rh8 1 0.25 0.65 0.94 1.0\n Rh Rh9 1 0.25 0.15 0.56 1.0\n Rh Rh10 1 0.75 0.85 0.44 1.0\n Rh Rh11 1 0.75 0.35 0.06 1.0\n", + "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.4 2 141\nNb 1 3.2 2 42 3 0\nSi 1 2.7 4 94 3 107\nSi 4 2.7 1 54 3 -25\nSi 4 2.7 6 99 1 -89\nSi 1 2.7 4 54 2 25\nRh 6 2.4 5 41 1 -108\nRh 8 2.4 5 31 1 -157\nRh 6 2.4 7 31 4 157\nRh 8 2.4 7 41 4 108", + "mbid": "mb-log-kvrh-03941", + "atom_sequences": "Nb Nb Nb Nb Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Nb Nb Nb Nb Si Si Si Si Rh Rh Rh Rh 3.78 6.45 7.37 90 90 90", + "crystal_text_llm": "3.8 6.5 7.4\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38\nRh\n0.25 0.65 0.94\nRh\n0.25 0.15 0.56\nRh\n0.75 0.85 0.44\nRh\n0.75 0.35 0.06", + "slices": "Nb Nb Nb Nb Si Si Si Si Rh Rh Rh Rh 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 8 o o o 0 8 + o o 0 7 o o o 0 11 o o + 0 10 o o o 1 6 - - o 1 6 o - o 1 2 - - - 1 2 o - - 1 10 - - o 1 10 o - o 1 11 - o o 1 11 o o o 1 7 - o o 1 7 o o o 1 8 o - - 1 4 o o - 1 9 o o o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 9 o + o 2 9 + + o 2 4 o + o 2 4 + + o 2 10 o o o 2 6 o o + 2 11 o + + 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 6 - o o 3 6 o o o 3 10 - o o 3 10 o o o 3 9 o o o 3 8 o o - 3 5 o o o 4 11 - o + 4 11 o o + 4 9 o o o 4 8 o o o 5 10 - o o 5 10 o o o 5 8 o o o 5 9 o + o 6 8 o o - 6 8 + o - 6 11 o o o 6 10 o o o 7 9 o o o 7 9 + o o 7 10 o - o 7 11 o o o 8 11 - o + 8 11 o o + 9 10 - - o 9 10 o - o " + }, + { + "local_env": "I4/mmm\nLu (1a) [Si]12[Si]3[Os]456[Os]783[Lu]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Lu]1[Os@]23[Lu][Os]456[Si]2[Os]2784[Os]41([Si]32)[Lu][Os@]([Si]74)([Si]58)[Lu]6\nSi (2e) [Lu]1[Os]234[Os]561[Si]172[Os]284[Lu@@]43[Si@@]37[Lu@@]75[Os]612[Lu]8437", + "composition": "LuOs2Si2", + "cif_symmetrized": "data_Lu(SiOs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 9.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(SiOs)2\n_chemical_formula_sum 'Lu2 Si4 Os4'\n_cell_volume 165.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.37 1.0\n Os Os2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Lu(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.6\n_cell_angle_alpha 111.84\n_cell_angle_beta 111.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiOs)2\n_chemical_formula_sum 'Lu1 Si2 Os2'\n_cell_volume 82.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.25 1.0\n Si Si1 1 0.37 0.37 0.75 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n Os Os4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Lu\nSi 1 3.2\nSi 1 3.6 2 68\nOs 3 2.4 2 38 1 -90\nOs 2 2.4 3 38 4 -180", + "mbid": "mb-log-kvrh-03943", + "atom_sequences": "Lu Si Si Os Os", + "atom_sequences_plusplus": "Lu Si Si Os Os 4.17 4.17 5.6 111 111 90", + "crystal_text_llm": "4.2 4.2 5.6\n111 111 89\nLu\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nOs\n0.25 0.75 0.50\nOs\n0.75 0.25 0.50", + "slices": "Lu Si Si Os Os 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[U]\nU (4c) [O][U][O]\nO (4c) [U]O[U]\nCl (8d) [O][U](Cl)([O])[O].[O][U](Cl)(Cl)[O].[O].[O].[Cl].[Cl]", + "composition": "Cl8O8U4", + "cif_symmetrized": "data_U(ClO)2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.09\n_cell_length_b 8.49\n_cell_length_c 8.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural U(ClO)2\n_chemical_formula_sum 'U4 Cl8 O8'\n_cell_volume 452.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.07 0.25 0.07 1.0\n Cl Cl1 8 0.18 0.56 0.12 1.0\n O O2 4 0.15 0.75 0.78 1.0\n O O3 4 0.22 0.75 0.43 1.0\n", + "cif_p1": "data_U(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 8.49\n_cell_length_c 8.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(ClO)2\n_chemical_formula_sum 'U4 Cl8 O8'\n_cell_volume 452.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.57 0.25 0.43 1.0\n U U1 1 0.93 0.75 0.93 1.0\n U U2 1 0.43 0.75 0.57 1.0\n U U3 1 0.07 0.25 0.07 1.0\n Cl Cl4 1 0.82 0.44 0.88 1.0\n Cl Cl5 1 0.82 0.06 0.88 1.0\n Cl Cl6 1 0.68 0.94 0.38 1.0\n Cl Cl7 1 0.32 0.06 0.62 1.0\n Cl Cl8 1 0.18 0.56 0.12 1.0\n Cl Cl9 1 0.18 0.94 0.12 1.0\n Cl Cl10 1 0.32 0.44 0.62 1.0\n Cl Cl11 1 0.68 0.56 0.38 1.0\n O O12 1 0.22 0.75 0.43 1.0\n O O13 1 0.35 0.25 0.28 1.0\n O O14 1 0.85 0.25 0.22 1.0\n O O15 1 0.72 0.75 0.07 1.0\n O O16 1 0.78 0.25 0.57 1.0\n O O17 1 0.15 0.75 0.78 1.0\n O O18 1 0.65 0.75 0.72 1.0\n O O19 1 0.28 0.25 0.93 1.0\n", + "zmatrix": "U\nU 1 6.5\nU 2 4.4 1 44\nU 1 4.4 3 94 2 180\nCl 2 2.7 3 73 1 -23\nCl 5 3.3 1 69 2 -168\nCl 3 2.8 2 93 1 -107\nCl 1 2.8 6 57 5 -120\nCl 4 2.7 1 73 3 23\nCl 9 3.3 7 49 3 116\nCl 3 2.7 1 36 8 -5\nCl 1 2.7 3 36 11 -180\nO 3 1.8 11 86 9 31\nO 1 1.9 4 1 9 94\nO 1 2.5 14 89 12 -73\nO 12 3.2 7 59 9 58\nO 1 1.8 15 90 12 -86\nO 3 2.5 13 90 11 -73\nO 3 1.9 2 1 18 180\nO 8 3.2 11 59 5 58", + "mbid": "mb-log-kvrh-03944", + "atom_sequences": "U U U U Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O", + "atom_sequences_plusplus": "U U U U Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O 6.09 8.49 8.75 90 90 90", + "crystal_text_llm": "6.1 8.5 8.7\n90 90 90\nU\n0.57 0.25 0.43\nU\n0.93 0.75 0.93\nU\n0.43 0.75 0.57\nU\n0.07 0.25 0.07\nCl\n0.82 0.44 0.88\nCl\n0.82 0.06 0.88\nCl\n0.68 0.94 0.38\nCl\n0.32 0.06 0.62\nCl\n0.18 0.56 0.12\nCl\n0.18 0.94 0.12\nCl\n0.32 0.44 0.62\nCl\n0.68 0.56 0.38\nO\n0.22 0.75 0.43\nO\n0.35 0.25 0.28\nO\n0.85 0.25 0.22\nO\n0.72 0.75 0.07\nO\n0.78 0.25 0.57\nO\n0.15 0.75 0.78\nO\n0.65 0.75 0.72\nO\n0.28 0.25 0.93", + "slices": "U U U U Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O 0 13 o o o 0 16 o o o 0 6 o - o 0 7 o o o 0 10 o o o 0 11 o o o 1 15 o o + 1 17 + o o 1 4 o o o 1 5 o + o 1 8 + o + 1 9 + o + 2 12 o o o 2 18 o o o 2 6 o o o 2 7 o + o 2 10 o o o 2 11 o o o 3 14 - o o 3 19 o o - 3 4 - o - 3 5 - o - 3 8 o o o 3 9 o - o 4 16 o o o 4 18 o o o 4 15 o o + 4 19 + o o 4 14 o o + 4 5 o o o 4 17 + o o 4 8 + o + 5 18 o - o 5 15 o - + 5 16 o o o 5 17 + - o 5 9 + - + 5 19 + o o 5 14 o o + 6 18 o o o 6 12 o o o 6 13 o + o 6 7 o + o 6 15 o o o 6 11 o o o 6 14 o + o 6 16 o + o 7 12 o - o 7 17 o - o 7 19 o o o 7 18 o - o 7 16 o o o 7 13 o o o 7 10 o o o 8 14 - o o 8 17 o o - 8 15 - o o 8 19 o o - 8 13 o o o 8 12 o o o 8 9 o o o 9 17 o o - 9 15 - o o 9 14 - + o 9 12 o o o 9 19 o + - 9 13 o + o 10 19 o o o 10 12 o o o 10 17 o o o 10 16 o o o 10 13 o o o 10 11 o o o 10 18 o o o 11 13 o o o 11 18 o o o 11 12 o o o 11 14 o o o 11 16 o o o 11 15 o o o " + }, + { + "local_env": "I4/mmm\nW (1a) [Si]1[Si]2[Si@@]34[Si][Si]5[Si@@]61[Si]1[W]725([Si]6[Si]37)[Si]41\nSi (2e) [Si]1[W]234[Si][W]567[W]891[Si]1%1045[W]48([Si]2)[Si]691[W]7%104[Si]3", + "composition": "Si2W", + "cif_symmetrized": "data_Si2W\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 7.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si4 W2'\n_cell_volume 82.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.0 0.0 0.33 1.0\n W W1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Si2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 4.55\n_cell_angle_alpha 110.81\n_cell_angle_beta 110.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si2 W1'\n_cell_volume 41.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.33 0.67 1.0\n Si Si1 1 0.67 0.67 0.33 1.0\n W W2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSi 1 2.6\nW 2 2.6 1 60", + "mbid": "mb-log-kvrh-03955", + "atom_sequences": "Si Si W", + "atom_sequences_plusplus": "Si Si W 3.23 3.23 4.55 110 110 90", + "crystal_text_llm": "3.2 3.2 4.5\n110 110 90\nSi\n0.33 0.33 0.67\nSi\n0.67 0.67 0.33\nW\n0.00 0.00 0.00", + "slices": "Si Si W 0 2 o o o 0 2 o o + 0 2 o + + 0 2 + o + 0 2 + + + 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 1 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 2 + + + " + }, + { + "local_env": "Pm-3m\nU (1a) [Si][U]([Si])([Si])([Si])([Si])[Si].[Si].[Si].[Si].[Si].[Si].[Si]\nSi (3c) [Si]1[U]234[Si][U]561[Si]14[U]47([Si]2)([Si]3)[U]1([Si]5)([Si]6)([Si]4)[Si]7", + "composition": "Si3U", + "cif_symmetrized": "data_USi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural USi3\n_chemical_formula_sum 'U1 Si3'\n_cell_volume 65.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Si Si1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_USi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USi3\n_chemical_formula_sum 'U1 Si3'\n_cell_volume 65.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.0 0.5 0.5 1.0\n Si Si1 1 0.5 0.5 0.0 1.0\n Si Si2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "U\nSi 1 2.8\nSi 1 2.8 2 60\nSi 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-03974", + "atom_sequences": "U Si Si Si", + "atom_sequences_plusplus": "U Si Si Si 4.02 4.02 4.02 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nU\n0.00 0.00 0.00\nSi\n0.00 0.50 0.50\nSi\n0.50 0.50 0.00\nSi\n0.50 0.00 0.50", + "slices": "U Si Si Si 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nTh (1a)", + "composition": "B6Th", + "cif_symmetrized": "data_ThB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThB6\n_chemical_formula_sum 'Th1 B6'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_ThB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThB6\n_chemical_formula_sum 'Th1 B6'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th6 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.5 0.5 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.5 0.8 1.0\n B B3 1 0.5 0.5 0.2 1.0\n B B4 1 0.5 0.2 0.5 1.0\n B B5 1 0.5 0.8 0.5 1.0\n", + "zmatrix": "Th\nB 1 4.4\nB 2 2.5 1 41\nB 2 1.8 3 45 1 -135\nB 3 1.8 2 45 4 180\nB 5 1.8 3 60 2 55\nB 3 1.8 4 60 5 -55", + "mbid": "mb-log-kvrh-03988", + "atom_sequences": "Th B B B B B B", + "atom_sequences_plusplus": "Th B B B B B B 4.11 4.11 4.11 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTh\n0.00 0.00 0.00\nB\n0.80 0.50 0.50\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50", + "slices": "Th B B B B B B 0 6 - - - 0 6 - - o 0 6 o - - 0 6 o - o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 5 o o o 1 4 o o o 1 6 o o o 1 3 o o o 1 2 + o o 2 5 o o o 2 4 o o o 2 6 o o o 2 3 o o o 3 5 o o o 3 6 o o o 3 4 o o + 4 5 o o o 4 6 o o o 5 6 o - o " + }, + { + "local_env": "P-3m1\nTi (1a) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se][Ti]1([Se])[Ti]2([Ti]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Se2Ti", + "cif_symmetrized": "data_TiSe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural TiSe2\n_chemical_formula_sum 'Ti1 Se2'\n_cell_volume 72.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_TiSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSe2\n_chemical_formula_sum 'Ti1 Se2'\n_cell_volume 72.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.33 0.67 0.23 1.0\n Se Se2 1 0.67 0.33 0.77 1.0\n", + "zmatrix": "Ti\nSe 1 2.6\nSe 2 4.1 1 109", + "mbid": "mb-log-kvrh-04001", + "atom_sequences": "Ti Se Se", + "atom_sequences_plusplus": "Ti Se Se 3.54 3.54 6.69 90 90 120", + "crystal_text_llm": "3.5 3.5 6.7\n90 90 119\nTi\n0.00 0.00 0.00\nSe\n0.33 0.67 0.23\nSe\n0.67 0.33 0.77", + "slices": "Ti Se Se 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "Cmcm\nSi (2c) [Yb]123[Yb]456[Yb]783[Yb]34[Si]496[Yb]6%101[Yb]1%112[Si]5746[Si]83%11[Yb]9%101\nYb (2c) [Yb]12[Yb]3[Si]451[Yb]1[Yb]4[Si@]46[Yb]7895[Si@@]52[Si@@]2%10[Si@@]37[Yb]37%10[Yb]452[Si]697[Si@]183", + "composition": "Si2Yb2", + "cif_symmetrized": "data_YbSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.54\n_cell_length_b 10.62\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YbSi\n_chemical_formula_sum 'Yb4 Si4'\n_cell_volume 187.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.14 0.75 1.0\n Si Si1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_YbSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 4.54\n_cell_length_c 5.77\n_cell_angle_alpha 113.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSi\n_chemical_formula_sum 'Yb2 Si2'\n_cell_volume 93.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb2 1 0.25 0.86 0.72 1.0\n Yb Yb3 1 0.75 0.14 0.28 1.0\n Si Si0 1 0.25 0.57 0.14 1.0\n Si Si1 1 0.75 0.43 0.86 1.0\n", + "zmatrix": "Yb\nYb 1 3.8\nSi 2 3.1 1 52\nSi 1 3.1 2 52 3 180", + "mbid": "mb-log-kvrh-04005", + "atom_sequences": "Yb Yb Si Si", + "atom_sequences_plusplus": "Yb Yb Si Si 3.88 4.54 5.77 113 90 90", + "crystal_text_llm": "3.9 4.5 5.8\n113 90 90\nYb\n0.25 0.86 0.72\nYb\n0.75 0.14 0.28\nSi\n0.25 0.57 0.14\nSi\n0.75 0.43 0.86", + "slices": "Yb Yb Si Si 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "Pm-3m\nSn (1a) [La@@]123[La@]45[La@@]61[La@@]17[La]892[La]2%103[La@@]34[La@]45[La@@]61[La@@]14[La]479[Sn]82[La]%10314\nLa (3c) [La]12[La@]34[La]56789%10%11%12%132[La@]21[La]135[Sn@]3%12[La]5%129[La]9%10([Sn@]72[La]289[Sn@@]46[La]%11352)[Sn@@]%131%12", + "composition": "La3Sn", + "cif_symmetrized": "data_La3Sn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3Sn\n_chemical_formula_sum 'La3 Sn1'\n_cell_volume 128.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_La3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Sn\n_chemical_formula_sum 'La3 Sn1'\n_cell_volume 128.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.0 1.0\n La La2 1 0.5 0.0 0.5 1.0\n La La3 1 0.0 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.6\nLa 1 3.6 2 60\nSn 1 3.6 2 60 3 -71", + "mbid": "mb-log-kvrh-04007", + "atom_sequences": "La La La Sn", + "atom_sequences_plusplus": "La La La Sn 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", + "slices": "La La La Sn 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "P6_3/mmc\nSr (2a) P1=[Ag]P=[Ag](P=[Ag]1)[Sr]P1[Ag]P=[Ag]P=[Ag]1\nP (2c) [Sr]1[Ag@]23[Sr][P@]41[Ag@]1([Sr]3)[Sr][Ag@@]4([Sr]2)[Sr]1\nAg (2d) [Sr]1P2[Sr][P@]31[Ag]1452[Sr]P5([Sr]3)([Sr]1)[Sr]4", + "composition": "Ag2P2Sr2", + "cif_symmetrized": "data_SrAgP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrAgP\n_chemical_formula_sum 'Sr2 Ag2 P2'\n_cell_volume 142.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.75 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrAgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgP\n_chemical_formula_sum 'Sr2 Ag2 P2'\n_cell_volume 142.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Sr Sr3 1 0.0 0.0 0.5 1.0\n Ag Ag4 1 0.67 0.33 0.25 1.0\n Ag Ag5 1 0.33 0.67 0.75 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Sr\nSr 1 4.2\nAg 2 3.3 1 51\nAg 2 3.3 3 96 1 -138\nP 4 2.6 2 67 3 -68\nP 3 2.6 2 67 1 70", + "mbid": "mb-log-kvrh-04011", + "atom_sequences": "Sr Sr Ag Ag P P", + "atom_sequences_plusplus": "Sr Sr Ag Ag P P 4.43 4.43 8.4 90 90 120", + "crystal_text_llm": "4.4 4.4 8.4\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nAg\n0.67 0.33 0.25\nAg\n0.33 0.67 0.75\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", + "slices": "Sr Sr Ag Ag P P 0 3 - - - 0 3 o - - 0 3 o o - 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 - - - 0 4 o o - 0 2 - o o 0 2 - - o 0 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 - o o 1 4 - - o 1 4 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Ga]O[Ta]\nO (4h) O1[Ga]2[Sr][Ta]1[Sr]2", + "composition": "GaO6Sr2Ta", + "cif_symmetrized": "data_Sr2TaGaO6\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 8.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Sr2TaGaO6\n_chemical_formula_sum 'Sr4 Ta2 Ga2 O12'\n_cell_volume 253.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ta Ta1 2 0.0 0.0 0.5 1.0\n Ga Ga2 2 0.0 0.0 0.0 1.0\n O O3 8 0.22 0.28 0.5 1.0\n O O4 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sr2TaGaO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.65\n_cell_angle_alpha 119.85\n_cell_angle_beta 119.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2TaGaO6\n_chemical_formula_sum 'Sr2 Ta1 Ga1 O6'\n_cell_volume 126.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Ta Ta9 1 0.5 0.5 0.0 1.0\n Ga Ga6 1 0.0 0.0 0.0 1.0\n O O0 1 0.72 0.78 0.0 1.0\n O O1 1 0.22 0.72 0.0 1.0\n O O2 1 0.78 0.28 0.0 1.0\n O O3 1 0.28 0.22 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTa 1 3.5 2 55\nGa 2 3.5 1 55 3 -89\nO 3 2.0 1 120 2 -126\nO 3 2.0 1 50 5 -61\nO 3 2.0 5 90 2 -49\nO 3 2.0 4 7 2 45\nO 4 2.0 2 54 1 -60\nO 3 2.0 1 54 2 -60", + "mbid": "mb-log-kvrh-04015", + "atom_sequences": "Sr Sr Ta Ga O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ta Ga O O O O O O 5.62 5.62 5.65 119 119 90", + "crystal_text_llm": "5.6 5.6 5.6\n119 119 89\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nTa\n0.50 0.50 0.00\nGa\n0.00 0.00 0.00\nO\n0.72 0.78 0.00\nO\n0.22 0.72 0.00\nO\n0.78 0.28 0.00\nO\n0.28 0.22 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Ta Ga O O O O O O 0 5 o o o 0 5 o o + 0 6 - o o 0 6 o + + 0 9 - o o 0 9 o o o 0 8 o + o 0 8 o o o 0 4 - o o 0 4 o o + 0 7 o + + 0 7 o o o 1 7 o o o 1 7 + o + 1 5 o - o 1 5 + o + 1 9 o o o 1 9 o - o 1 8 o o o 1 8 + o o 1 4 o o + 1 4 o - o 1 6 o o o 1 6 o o + 2 8 o o - 2 7 o o o 2 5 o o o 2 6 o o o 2 4 o o o 2 9 o o o 3 9 - - - 3 4 - - o 3 6 - o o 3 5 o - o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Sr]F.F[Sr]F.[Sr][Sr].[F]\nCu (2b) [Cu]1[S@@]2[Cu]3[Cu]4562[S@]1[Cu]4[S@]6[Cu][S@]35\nSr (2c) F[Sr]F.[F].[F].[S].[S].[S].[S]\nS (2c) [Sr]S123([Sr])[Cu]4[Cu@@]52[Cu]21([Cu@@]34[Sr]2)[Sr]5", + "composition": "Cu2F2S2Sr2", + "cif_symmetrized": "data_SrCuSF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural SrCuSF\n_chemical_formula_sum 'Sr2 Cu2 S2 F2'\n_cell_volume 137.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.83 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n S S2 2 0.0 0.5 0.34 1.0\n F F3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrCuSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSF\n_chemical_formula_sum 'Sr2 Cu2 S2 F2'\n_cell_volume 137.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.75 0.83 1.0\n Sr Sr7 1 0.25 0.25 0.17 1.0\n Cu Cu4 1 0.25 0.75 0.5 1.0\n Cu Cu5 1 0.75 0.25 0.5 1.0\n S S2 1 0.25 0.25 0.66 1.0\n S S3 1 0.75 0.75 0.34 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 6.4\nCu 2 3.5 1 24\nCu 3 2.8 2 66 1 0\nS 3 2.4 4 55 1 -71\nS 3 2.4 4 55 2 -71\nF 2 2.5 6 77 3 108\nF 2 2.5 7 69 6 -81", + "mbid": "mb-log-kvrh-04021", + "atom_sequences": "Sr Sr Cu Cu S S F F", + "atom_sequences_plusplus": "Sr Sr Cu Cu S S F F 3.97 3.97 8.71 90 90 90", + "crystal_text_llm": "4.0 4.0 8.7\n90 90 90\nSr\n0.75 0.75 0.83\nSr\n0.25 0.25 0.17\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nS\n0.25 0.25 0.66\nS\n0.75 0.75 0.34\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Sr Sr Cu Cu S S F F 0 6 o o + 0 6 + o + 0 7 o o + 0 7 o + + 1 7 - o o 1 7 o o o 1 6 o - o 1 6 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o o 2 5 o o o 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - o 3 5 o o o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]([Ge]1[Rh@]23[Rh@]41[Ge][Rh@]14[Rh@]3([Ge]2)[Ge]1)[Ge]1[Rh@@]23[Rh@]41[Ge][Rh@@]14[Rh@]3([Ge]2)[Ge]1\nRh (2d) [Rh]1[Ge]2[Rh]3[Rh]4562[Ge]1[Rh]4[Ge]6[Rh][Ge]35\nGe (2e) [Rh]12[Rh]3[Ge]42[Rh]1[Rh]34", + "composition": "BaGe2Rh2", + "cif_symmetrized": "data_Ba(GeRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 12.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(GeRh)2\n_chemical_formula_sum 'Ba2 Ge4 Rh4'\n_cell_volume 218.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.35 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.8\n_cell_angle_alpha 108.12\n_cell_angle_beta 108.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(GeRh)2\n_chemical_formula_sum 'Ba1 Ge2 Rh2'\n_cell_volume 109.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.65 0.65 0.29 1.0\n Ge Ge1 1 0.35 0.35 0.71 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nGe 1 3.5\nGe 2 3.9 1 71\nRh 3 2.5 2 37 1 -90\nRh 2 2.5 3 37 4 -180", + "mbid": "mb-log-kvrh-04027", + "atom_sequences": "Ba Ge Ge Rh Rh", + "atom_sequences_plusplus": "Ba Ge Ge Rh Rh 4.23 4.23 6.8 108 108 90", + "crystal_text_llm": "4.2 4.2 6.8\n108 108 89\nBa\n0.00 0.00 0.00\nGe\n0.65 0.65 0.29\nGe\n0.35 0.35 0.71\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", + "slices": "Ba Ge Ge Rh Rh 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 o + o 0 0 + o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Ni]234[Ni]561[Ni@]14[Ni@@]47[Ni@@]83[Ni@@]32[Ni@@]25[Ni@]56[Ni@@]17[Ni@]15[Ni@]32[Ni@@]481\nC (1b) [Ni][C@]12[Ni]3[Ni]4[Ni@@]52[Ni]1[Ni@]345\nNi (3c) [C][Ni][C]", + "composition": "CMgNi3", + "cif_symmetrized": "data_MgNi3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MgNi3C\n_chemical_formula_sum 'Mg1 Ni3 C1'\n_cell_volume 55.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_MgNi3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi3C\n_chemical_formula_sum 'Mg1 Ni3 C1'\n_cell_volume 55.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.0 0.5 0.5 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mg\nNi 1 2.7\nNi 1 2.7 2 60\nNi 1 2.7 2 60 3 -71\nC 2 1.9 3 45 4 -55", + "mbid": "mb-log-kvrh-04029", + "atom_sequences": "Mg Ni Ni Ni C", + "atom_sequences_plusplus": "Mg Ni Ni Ni C 3.81 3.81 3.81 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.00\nC\n0.50 0.50 0.50", + "slices": "Mg Ni Ni Ni C 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o - o 2 4 o o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "P2_1/c\nIr (4e) [Sb][Ir]1([Sb])([Sb])([Sb])[Sb][Ir][Sb]1\nSb (4e) [Sb][Ir][Sb]([Ir][Sb])[Ir].[Sb]\nSb (4e) [Sb][Ir][Sb]1[Ir][Ir]1[Sb].[Sb]", + "composition": "Ir4Sb8", + "cif_symmetrized": "data_Sb2Ir\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.69\n_cell_length_b 6.64\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 114.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Sb2Ir\n_chemical_formula_sum 'Sb8 Ir4'\n_cell_volume 273.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.15 0.13 0.88 1.0\n Sb Sb1 4 0.34 0.64 0.18 1.0\n Ir Ir2 4 0.27 0.0 0.29 1.0\n", + "cif_p1": "data_Sb2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.69\n_cell_length_c 6.79\n_cell_angle_alpha 114.93\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2Ir\n_chemical_formula_sum 'Sb8 Ir4'\n_cell_volume 273.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.13 0.85 0.12 1.0\n Sb Sb1 1 0.63 0.15 0.38 1.0\n Sb Sb2 1 0.87 0.15 0.88 1.0\n Sb Sb3 1 0.37 0.85 0.62 1.0\n Sb Sb4 1 0.64 0.66 0.82 1.0\n Sb Sb5 1 0.14 0.34 0.68 1.0\n Sb Sb6 1 0.36 0.34 0.18 1.0\n Sb Sb7 1 0.86 0.66 0.32 1.0\n Ir Ir8 1 0.5 0.73 0.21 1.0\n Ir Ir9 1 1.0 0.27 0.29 1.0\n Ir Ir10 1 0.5 0.27 0.79 1.0\n Ir Ir11 1 0.0 0.73 0.71 1.0\n", + "zmatrix": "Sb\nSb 1 6.6\nSb 2 3.7 1 137\nSb 1 3.7 2 43 3 0\nSb 4 2.9 2 48 3 11\nSb 2 3.8 5 63 4 -64\nSb 2 2.9 4 48 6 88\nSb 5 3.7 4 69 7 62\nIr 8 2.6 7 44 1 -2\nIr 8 2.6 2 44 5 117\nIr 6 2.6 5 44 3 2\nIr 6 2.6 4 44 7 -117", + "mbid": "mb-log-kvrh-04031", + "atom_sequences": "Sb Sb Sb Sb Sb Sb Sb Sb Ir Ir Ir Ir", + "atom_sequences_plusplus": "Sb Sb Sb Sb Sb Sb Sb Sb Ir Ir Ir Ir 6.64 6.69 6.79 114 90 90", + "crystal_text_llm": "6.6 6.7 6.8\n114 90 90\nSb\n0.13 0.85 0.12\nSb\n0.63 0.15 0.38\nSb\n0.87 0.15 0.88\nSb\n0.37 0.85 0.62\nSb\n0.64 0.66 0.82\nSb\n0.14 0.34 0.68\nSb\n0.36 0.34 0.18\nSb\n0.86 0.66 0.32\nIr\n0.50 0.73 0.21\nIr\n1.00 0.27 0.29\nIr\n0.50 0.27 0.79\nIr\n0.00 0.73 0.71", + "slices": "Sb Sb Sb Sb Sb Sb Sb Sb Ir Ir Ir Ir 0 11 o o - 0 7 - o o 0 9 - + o 0 8 o o o 1 8 o - o 1 6 o o o 1 10 o o o 1 9 o o o 2 10 o o o 2 11 + - o 2 5 + o o 2 9 o o + 3 11 o o o 3 8 o o o 3 4 o o o 3 10 o + o 4 10 o o o 4 8 o o + 4 11 + o o 5 9 - o o 5 11 o o o 5 10 o o o 6 9 - o o 6 10 o o - 6 8 o o o 7 8 o o o 7 9 o o o 7 11 + o o " + }, + { + "local_env": "P6_3/mmc\nRe (2a) [Hf]1234[Hf]567[Re]89%102[Hf]2%111[Re]1%12%133[Re]3%1445[Hf]456[Re]6%1578[Re]789%11[Hf]921[Re]%13%144([Re]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Re]678[Re]9%101[Re]1%112[Re]2%123[Re]3%134[Re]456[Re]56%148[Hf]8%1579[Re]79%101[Hf]1%10%112[Re]2%11%123[Hf]3%1345[Re]456%15[Re]6871[Hf]%14924[Re]%10%11356\nRe (6h) [Re]12345[Re]6789[Re]%10%11%122[Re]2%13%141[Re]136%10[Hf]367[Re]7%10%155[Re]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Hf4Re8", + "cif_symmetrized": "data_HfRe2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfRe2\n_chemical_formula_sum 'Hf4 Re8'\n_cell_volume 209.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.06 1.0\n Re Re1 6 0.17 0.34 0.75 1.0\n Re Re2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfRe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRe2\n_chemical_formula_sum 'Hf4 Re8'\n_cell_volume 209.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.33 0.67 0.06 1.0\n Hf Hf1 1 0.67 0.33 0.56 1.0\n Hf Hf2 1 0.67 0.33 0.94 1.0\n Hf Hf3 1 0.33 0.67 0.44 1.0\n Re Re4 1 0.0 0.0 0.0 1.0\n Re Re5 1 0.0 0.0 0.5 1.0\n Re Re6 1 0.83 0.66 0.25 1.0\n Re Re7 1 0.17 0.83 0.75 1.0\n Re Re8 1 0.66 0.83 0.75 1.0\n Re Re9 1 0.34 0.17 0.25 1.0\n Re Re10 1 0.83 0.17 0.25 1.0\n Re Re11 1 0.17 0.34 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.3\nHf 2 3.3 1 145\nHf 2 3.2 1 35 3 0\nRe 1 3.1 4 100 2 60\nRe 4 3.1 2 59 5 57\nRe 2 3.1 1 31 4 -127\nRe 4 3.1 6 95 2 -98\nRe 8 2.6 4 65 2 33\nRe 7 2.6 5 30 6 23\nRe 7 2.6 10 60 2 75\nRe 9 2.6 8 60 6 -30", + "mbid": "mb-log-kvrh-04034", + "atom_sequences": "Hf Hf Hf Hf Re Re Re Re Re Re Re Re", + "atom_sequences_plusplus": "Hf Hf Hf Hf Re Re Re Re Re Re Re Re 5.28 5.28 8.65 90 90 120", + "crystal_text_llm": "5.3 5.3 8.6\n90 90 120\nHf\n0.33 0.67 0.06\nHf\n0.67 0.33 0.56\nHf\n0.67 0.33 0.94\nHf\n0.33 0.67 0.44\nRe\n0.00 0.00 0.00\nRe\n0.00 0.00 0.50\nRe\n0.83 0.66 0.25\nRe\n0.17 0.83 0.75\nRe\n0.66 0.83 0.75\nRe\n0.34 0.17 0.25\nRe\n0.83 0.17 0.25\nRe\n0.17 0.34 0.75", + "slices": "Hf Hf Hf Hf Re Re Re Re Re Re Re Re 0 11 o o - 0 2 - o - 0 2 o o - 0 2 o + - 0 10 - o o 0 10 o + o 0 6 - o o 0 6 o o o 0 4 o + o 0 4 o o o 0 4 + + o 0 7 o o - 0 9 o + o 0 9 o o o 0 8 o o - 0 3 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 7 o - o 1 7 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 11 o o o 1 11 + o o 1 8 o o o 1 8 o - o 1 10 o o o 1 6 o o o 1 2 o o o 2 7 o - o 2 7 + o o 2 9 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 11 o o o 2 11 + o o 2 8 o o o 2 8 o - o 2 10 o o + 2 6 o o + 3 10 - o o 3 10 o + o 3 6 - o o 3 6 o o o 3 11 o o o 3 9 o + o 3 9 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o o 3 8 o o o 4 8 - - - 4 11 o o - 4 10 - o o 4 7 o - - 4 6 - - o 4 9 o o o 5 8 - - o 5 10 - o o 5 11 o o o 5 6 - - o 5 7 o - o 5 9 o o o 6 9 o o o 6 9 + + o 6 10 o + o 6 10 o o o 7 11 o + o 7 11 o o o 7 8 - o o 7 8 o o o 8 11 o o o 8 11 + + o 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Pm-3m\nTm (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Tm]6784[Rh]421[Rh]396[Rh]%10574\nC (1b) [Rh][C@]12[Rh]3[Rh@]42[Rh@]21[Rh]3[Rh]42\nRh (3c) [C][Rh][C]", + "composition": "CRh3Tm", + "cif_symmetrized": "data_TmRh3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmRh3C\n_chemical_formula_sum 'Tm1 Rh3 C1'\n_cell_volume 72.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_TmRh3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmRh3C\n_chemical_formula_sum 'Tm1 Rh3 C1'\n_cell_volume 72.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Tm\nRh 1 2.9\nRh 1 2.9 2 60\nRh 1 2.9 2 60 3 71\nC 2 2.1 3 45 4 55", + "mbid": "mb-log-kvrh-04036", + "atom_sequences": "Tm Rh Rh Rh C", + "atom_sequences_plusplus": "Tm Rh Rh Rh C 4.16 4.16 4.16 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nTm\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Tm Rh Rh Rh C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "Pbca\nAu (8c) [Sn][Au]1([Sn])([Sn])([Sn])[Sn][Au][Sn]1\nSn (8c) [Sn][Au][Sn]([Au][Sn])([Au])[Sn]\nSn (8c) [Sn][Au][Sn]([Au][Sn])([Au])[Sn]", + "composition": "Au8Sn16", + "cif_symmetrized": "data_Sn2Au\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 7.03\n_cell_length_b 7.19\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural Sn2Au\n_chemical_formula_sum 'Sn16 Au8'\n_cell_volume 613.24\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.13 0.53 0.17 1.0\n Sn Sn1 8 0.15 0.75 0.41 1.0\n Au Au2 8 0.01 0.61 0.62 1.0\n", + "cif_p1": "data_Sn2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.19\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Au\n_chemical_formula_sum 'Sn16 Au8'\n_cell_volume 613.24\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.63 0.53 0.33 1.0\n Sn Sn1 1 0.13 0.97 0.67 1.0\n Sn Sn2 1 0.37 0.03 0.17 1.0\n Sn Sn3 1 0.87 0.47 0.83 1.0\n Sn Sn4 1 0.37 0.47 0.67 1.0\n Sn Sn5 1 0.87 0.03 0.33 1.0\n Sn Sn6 1 0.63 0.97 0.83 1.0\n Sn Sn7 1 0.13 0.53 0.17 1.0\n Sn Sn8 1 0.85 0.25 0.09 1.0\n Sn Sn9 1 0.35 0.25 0.91 1.0\n Sn Sn10 1 0.15 0.75 0.41 1.0\n Sn Sn11 1 0.65 0.75 0.59 1.0\n Sn Sn12 1 0.15 0.75 0.91 1.0\n Sn Sn13 1 0.65 0.75 0.09 1.0\n Sn Sn14 1 0.85 0.25 0.59 1.0\n Sn Sn15 1 0.35 0.25 0.41 1.0\n Au Au16 1 0.51 0.89 0.38 1.0\n Au Au17 1 0.01 0.61 0.62 1.0\n Au Au18 1 0.49 0.39 0.12 1.0\n Au Au19 1 0.99 0.11 0.88 1.0\n Au Au20 1 0.49 0.11 0.62 1.0\n Au Au21 1 0.99 0.39 0.38 1.0\n Au Au22 1 0.51 0.61 0.88 1.0\n Au Au23 1 0.01 0.89 0.12 1.0\n", + "zmatrix": "Sn\nSn 1 6.4\nSn 1 4.4 2 117\nSn 1 6.3 2 63 3 -108\nSn 4 4.0 2 34 1 -57\nSn 3 4.0 1 56 5 -91\nSn 2 4.0 4 34 5 180\nSn 1 4.0 3 56 5 -89\nSn 6 3.3 1 63 3 71\nSn 5 3.3 4 68 7 -109\nSn 8 3.3 2 2 1 -41\nSn 5 3.0 7 48 1 3\nSn 2 3.3 5 63 10 4\nSn 1 3.3 9 65 8 -65\nSn 4 3.3 6 2 12 90\nSn 1 3.0 3 48 5 -3\nAu 11 2.8 1 46 12 58\nAu 5 2.8 2 45 11 -59\nAu 9 2.8 8 4 3 101\nAu 4 2.8 15 77 10 80\nAu 15 2.8 5 46 16 -58\nAu 1 2.8 6 45 15 59\nAu 13 2.8 4 4 7 -101\nAu 8 2.8 11 77 14 -80", + "mbid": "mb-log-kvrh-04039", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au 7.03 7.19 12.14 90 90 90", + "crystal_text_llm": "7.0 7.2 12.1\n90 90 90\nSn\n0.63 0.53 0.33\nSn\n0.13 0.97 0.67\nSn\n0.37 0.03 0.17\nSn\n0.87 0.47 0.83\nSn\n0.37 0.47 0.67\nSn\n0.87 0.03 0.33\nSn\n0.63 0.97 0.83\nSn\n0.13 0.53 0.17\nSn\n0.85 0.25 0.09\nSn\n0.35 0.25 0.91\nSn\n0.15 0.75 0.41\nSn\n0.65 0.75 0.59\nSn\n0.15 0.75 0.91\nSn\n0.65 0.75 0.09\nSn\n0.85 0.25 0.59\nSn\n0.35 0.25 0.41\nAu\n0.51 0.89 0.38\nAu\n0.01 0.61 0.62\nAu\n0.49 0.39 0.12\nAu\n0.99 0.11 0.88\nAu\n0.49 0.11 0.62\nAu\n0.99 0.39 0.38\nAu\n0.51 0.61 0.88\nAu\n0.01 0.89 0.12", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au 0 18 o o o 0 15 o o o 0 16 o o o 0 21 o o o 0 13 o o o 1 17 o o o 1 14 - + o 1 19 - + o 1 12 o o o 1 20 o + o 2 23 o - o 2 15 o o o 2 13 o - o 2 16 o - o 2 18 o o o 3 14 o o o 3 22 o o o 3 19 o o o 3 17 + o o 3 12 + o o 4 9 o o o 4 17 o o o 4 20 o o o 4 11 o o o 4 22 o o o 5 16 o - o 5 8 o o o 5 23 + - o 5 10 + - o 5 21 o o o 6 22 o o o 6 20 o + o 6 9 o + o 6 11 o o o 6 19 o + o 7 8 - o o 7 21 - o o 7 23 o o o 7 18 o o o 7 10 o o o 8 18 o o o 8 19 o o - 8 23 + - o 9 19 - o o 9 22 o o o 9 18 o o + 10 21 - o o 10 17 o o o 10 16 o o o 11 16 o o o 11 20 o + o 11 17 + o o 12 19 - + o 12 23 o o + 12 22 o o o 13 22 o o - 13 18 o o o 13 23 + o o 14 20 o o o 14 21 o o o 14 17 + o o 15 21 - o o 15 16 o - o 15 20 o o o 16 20 o + o 17 21 - o o 18 22 o o - 19 23 + - + " + }, + { + "local_env": "Pm-3m\nAg (1a) [Sc]12345[Ag]6789[Sc]%10%11%125[Ag@@]52[Sc]2%13%144[Ag@@]41[Sc]1%157%13[Sc]7%1394[Ag@@]3%10[Sc]347[Sc]78([Ag@@]%141[Sc]6%1152[Ag@]%1237)[Ag@@]%15%134\nSc (1b) [Ag]12[Sc@]34[Ag@]56[Sc@]72[Ag@@]28[Sc@@]91[Ag@@]14[Sc]4%1062[Ag@@]23[Sc@]35[Ag@@]7%10[Sc@]58[Ag@@]94[Sc@@]12[Ag]35", + "composition": "AgSc", + "cif_symmetrized": "data_ScAg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScAg\n_chemical_formula_sum 'Sc1 Ag1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAg\n_chemical_formula_sum 'Sc1 Ag1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nAg 1 3.0", + "mbid": "mb-log-kvrh-04041", + "atom_sequences": "Sc Ag", + "atom_sequences_plusplus": "Sc Ag 3.44 3.44 3.44 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nSc\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00", + "slices": "Sc Ag 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6_3/mmc\nGe (2a) [Ni]1[Ni]2[Ni]3[Ge]42[Ni]1[Ni]4[Ni]3\nSr (2c) [Sr]1[Ni]234[Sr][Ni]561[Ge]1[Ni]7896[Ge]5[Ni]568[Ge]9[Ni]817[Sr][Ni]17([Ge]3[Ni]3941[Ge]2[Ni]3([Ge]79)([Sr]5)[Sr]6)[Sr]8.[Sr]\nNi (4f) [Sr][Ni]123[Sr][Ni]45([Ge]1[Ni]1634[Ge]2[Ni@@]1([Ge]56)[Sr])[Sr]", + "composition": "Ge2Ni4Sr2", + "cif_symmetrized": "data_SrNi2Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrNi2Ge\n_chemical_formula_sum 'Sr2 Ni4 Ge2'\n_cell_volume 155.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.33 0.67 0.25 1.0\n Ni Ni1 4 0.33 0.67 0.53 1.0\n Ge Ge2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrNi2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNi2Ge\n_chemical_formula_sum 'Sr2 Ni4 Ge2'\n_cell_volume 155.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.67 0.33 0.75 1.0\n Sr Sr7 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.67 0.33 0.03 1.0\n Ni Ni1 1 0.33 0.67 0.53 1.0\n Ni Ni2 1 0.33 0.67 0.97 1.0\n Ni Ni3 1 0.67 0.33 0.47 1.0\n Ge Ge4 1 0.0 0.0 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 5.8\nNi 2 3.3 1 109\nNi 2 3.0 1 24 3 180\nNi 1 3.3 4 87 2 180\nNi 4 2.5 1 60 2 0\nGe 4 2.4 6 59 2 90\nGe 3 2.4 2 75 7 81", + "mbid": "mb-log-kvrh-04048", + "atom_sequences": "Sr Sr Ni Ni Ni Ni Ge Ge", + "atom_sequences_plusplus": "Sr Sr Ni Ni Ni Ni Ge Ge 4.13 4.13 10.5 90 90 120", + "crystal_text_llm": "4.1 4.1 10.5\n90 90 120\nSr\n0.67 0.33 0.75\nSr\n0.33 0.67 0.25\nNi\n0.67 0.33 0.03\nNi\n0.33 0.67 0.53\nNi\n0.33 0.67 0.97\nNi\n0.67 0.33 0.47\nGe\n0.00 0.00 0.50\nGe\n0.00 0.00 0.00", + "slices": "Sr Sr Ni Ni Ni Ni Ge Ge 0 6 o o o 0 6 + o o 0 6 + + o 0 7 o o + 0 7 + o + 0 7 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 4 o o o 0 4 o - o 0 4 + o o 0 5 o o o 0 2 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 5 - o o 1 5 o o o 1 5 o + o 1 7 o + o 1 7 o o o 1 7 + + o 1 6 o + o 1 6 o o o 1 6 + + o 1 4 o o - 1 3 o o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 o o - 2 4 o - - 2 4 + o - 3 5 - o o 3 5 o o o 3 5 o + o 3 6 o + o 3 6 o o o 3 6 + + o 4 7 o + + 4 7 o o + 4 7 + + + 5 6 o o o 5 6 + o o 5 6 + + o " + }, + { + "local_env": "P6_3/mmc\nSr (2a) [Cu]1=[Sb][Cu][Sb]([Cu]=[Sb]1)[Sr][Sb]1[Cu][Sb]=[Cu][Sb]=[Cu]1\nSb (2c) [Sr]1[Cu]234[Sr][Cu]561[Sb]4[Cu]([Sr]2)([Sr]3)([Sr]5)[Sr]6\nCu (2d) [Sr][Sb]([Cu]1([Sr])([Sr])[Sb]2[Sr][Sb]1[Sr]2)[Sr]", + "composition": "Cu2Sb2Sr2", + "cif_symmetrized": "data_SrCuSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrCuSb\n_chemical_formula_sum 'Sr2 Cu2 Sb2'\n_cell_volume 158.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n Sb Sb2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SrCuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSb\n_chemical_formula_sum 'Sr2 Cu2 Sb2'\n_cell_volume 158.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Sr Sr3 1 0.0 0.0 0.5 1.0\n Cu Cu0 1 0.33 0.67 0.75 1.0\n Cu Cu1 1 0.67 0.33 0.25 1.0\n Sb Sb4 1 0.33 0.67 0.25 1.0\n Sb Sb5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 4.4\nCu 2 3.4 1 130\nCu 2 3.4 1 50 3 -60\nSb 4 2.6 2 68 1 70\nSb 3 2.6 2 68 4 -69", + "mbid": "mb-log-kvrh-04055", + "atom_sequences": "Sr Sr Cu Cu Sb Sb", + "atom_sequences_plusplus": "Sr Sr Cu Cu Sb Sb 4.54 4.54 8.88 90 90 120", + "crystal_text_llm": "4.5 4.5 8.9\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Sr Sr Cu Cu Sb Sb 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "I4/mmm\nRh (1a) [Mg][Mg][Rh]12([Mg][Mg])([Mg][Mg]2)[Mg][Mg]1\nMg (2e) [Mg]1[Rh]234[Rh]51([Mg]3)[Mg][Rh]135[Rh]4([Mg]2)([Mg]1)[Mg]3.[Mg].[Mg].[Mg].[Mg]", + "composition": "Mg2Rh", + "cif_symmetrized": "data_Mg2Rh\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 9.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Mg2Rh\n_chemical_formula_sum 'Mg4 Rh2'\n_cell_volume 103.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.36 1.0\n Rh Rh1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 5.49\n_cell_angle_alpha 107.09\n_cell_angle_beta 107.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Rh\n_chemical_formula_sum 'Mg2 Rh1'\n_cell_volume 51.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.64 0.64 0.29 1.0\n Mg Mg1 1 0.36 0.36 0.71 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nRh 1 2.7 2 75", + "mbid": "mb-log-kvrh-04059", + "atom_sequences": "Mg Mg Rh", + "atom_sequences_plusplus": "Mg Mg Rh 3.23 3.23 5.49 107 107 90", + "crystal_text_llm": "3.2 3.2 5.5\n107 107 90\nMg\n0.64 0.64 0.29\nMg\n0.36 0.36 0.71\nRh\n0.00 0.00 0.00", + "slices": "Mg Mg Rh 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nSc (1a) [Ir@@]123[Ir@]45[Ir@]63[Ir]378[Ir@]92[Ir@]21[Ir@@]14[Ir]4%105[Ir]567[Sc]6784[Ir]421[Ir]396[Ir]%10574\nIr (3c) [Ir@@]123[Sc@]45[Ir@]63[Ir]378[Ir@@]92[Sc@@]21[Ir@]15[Ir]5%104[Sc]467[Ir]675[Ir]521[Sc]396[Ir]8%10475", + "composition": "Ir3Sc", + "cif_symmetrized": "data_ScIr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ScIr3\n_chemical_formula_sum 'Sc1 Ir3'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ir Ir1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ScIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIr3\n_chemical_formula_sum 'Sc1 Ir3'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.0 0.5 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Ir Ir3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Sc\nIr 1 2.8\nIr 1 2.8 2 60\nIr 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-04074", + "atom_sequences": "Sc Ir Ir Ir", + "atom_sequences_plusplus": "Sc Ir Ir Ir 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50", + "slices": "Sc Ir Ir Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pmma\nMo (2e) [Mo]12345[Rh]678[Rh]9%103[Mo]3%114[Rh]4%122[Rh]2%131[Mo]56([Rh@]82[Rh@@]%103%12)[Rh@]12[Mo@]79[Rh@@]%112[Mo@]4%131\nRh (2f) [Mo]1234[Mo]567[Rh]89%101[Rh]1%112[Mo@@]24[Mo@@]47[Rh]768[Mo]694[Mo]%1012[Rh@@]16[Mo@]2%11[Rh@]35[Mo@]712", + "composition": "Mo2Rh2", + "cif_symmetrized": "data_MoRh\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.45\n_cell_length_b 2.76\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural MoRh\n_chemical_formula_sum 'Mo2 Rh2'\n_cell_volume 59.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.25 0.0 0.83 1.0\n Rh Rh1 2 0.25 0.5 0.33 1.0\n", + "cif_p1": "data_MoRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 4.45\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRh\n_chemical_formula_sum 'Mo2 Rh2'\n_cell_volume 59.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.75 0.83 1.0\n Mo Mo1 1 0.0 0.25 0.17 1.0\n Rh Rh2 1 0.5 0.75 0.33 1.0\n Rh Rh3 1 0.5 0.25 0.67 1.0\n", + "zmatrix": "Mo\nMo 1 3.9\nRh 2 2.7 1 46\nRh 1 2.7 3 61 2 56", + "mbid": "mb-log-kvrh-04078", + "atom_sequences": "Mo Mo Rh Rh", + "atom_sequences_plusplus": "Mo Mo Rh Rh 2.76 4.45 4.85 90 90 90", + "crystal_text_llm": "2.8 4.4 4.8\n90 90 90\nMo\n0.00 0.75 0.83\nMo\n0.00 0.25 0.17\nRh\n0.50 0.75 0.33\nRh\n0.50 0.25 0.67", + "slices": "Mo Mo Rh Rh 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 0 + o o 0 1 o o + 0 1 o + + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - o o 1 3 o o - 1 3 o o o 1 1 + o o 2 2 + o o 2 3 o o o 2 3 o + o 3 3 + o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Pr]1[Tl]2[Pr][Tl]3[Pr@@]45[Tl]6[Pr@]78[Tl]1[Pr]2[Tl]1[Pr]23([Tl]47)[Tl]8[Pr@@]61[Tl]52\nTl (1b) [Pr]12[Tl]3[Pr]452[Pr]263[Tl]3[Pr]789[Tl]%10[Pr]1[Pr]1%117%10[Tl]2[Pr]273%11[Pr]59([Tl]48)([Tl]62)[Tl]17", + "composition": "PrTl", + "cif_symmetrized": "data_PrTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrTl\n_chemical_formula_sum 'Pr1 Tl1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_PrTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrTl\n_chemical_formula_sum 'Pr1 Tl1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Pr\nTl 1 3.4", + "mbid": "mb-log-kvrh-04079", + "atom_sequences": "Pr Tl", + "atom_sequences_plusplus": "Pr Tl 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Pr Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Pd]2345[Pd@]67[Pd@@]84[Pd]49%10[Pd@@]%113[Pd@]32[Pd]2%1256[Pd@]57[Pd@]67[Pd]%13%14%151[Pd@]16[Pd]64%15([Pd@@]%13([Pd@@]4%14[Pd@]32[Pd]%12574)[Pd@@]9%116)[Pd@@]8%101\nPd (2c) [Sr]1[Pd@]23[Sr][Pd@@]45[Sr][Pd@@]61[Pd@]17[Pd@]83[Pd]391([Pd@]12[Pd@]63[Pd@]491)[Pd@]578\nPd (3g) [Sr]1[Pd]234[Pd]51([Sr]2)[Pd@]12[Pd@]65[Pd]5781[Pd@@]13[Pd@@]45[Pd]3471[Pd]268([Sr]3)[Sr]4", + "composition": "Pd5Sr", + "cif_symmetrized": "data_SrPd5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrPd5\n_chemical_formula_sum 'Sr1 Pd5'\n_cell_volume 115.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPd5\n_chemical_formula_sum 'Sr1 Pd5'\n_cell_volume 115.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.67 0.33 0.0 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.5 1.0\n Pd Pd4 1 0.0 0.5 0.5 1.0\n Pd Pd5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nPd 1 3.2\nPd 2 2.7 1 73\nPd 3 2.7 2 60 1 -80\nPd 4 2.7 1 67 3 -140\nPd 4 2.7 5 60 1 66", + "mbid": "mb-log-kvrh-04081", + "atom_sequences": "Sr Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Sr Pd Pd Pd Pd Pd 5.46 5.46 4.46 90 90 120", + "crystal_text_llm": "5.5 5.5 4.5\n90 90 119\nSr\n0.00 0.00 0.00\nPd\n0.67 0.33 0.00\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.33 0.67 0.00", + "slices": "Sr Pd Pd Pd Pd Pd 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Aea2\nC (4a) [N]C#N\nN (8b) [C]#N\nSi (8b) [N][Si]([N])([N])[N]\nN (8b) [Si]N([Si])[Si]", + "composition": "C4N16Si8", + "cif_symmetrized": "data_Si2CN4\n_symmetry_space_group_name_H-M Aea2\n_cell_length_a 5.52\n_cell_length_b 14.01\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 41\n_chemical_formula_structural Si2CN4\n_chemical_formula_sum 'Si8 C4 N16'\n_cell_volume 378.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x+1/2, y, z+1/2'\n 8 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 8 0.1 0.2 0.94 1.0\n C C1 4 0.0 0.0 0.98 1.0\n N N2 8 0.03 0.09 0.99 1.0\n N N3 8 0.13 0.23 0.59 1.0\n", + "cif_p1": "data_Si2CN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.52\n_cell_length_c 14.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2CN4\n_chemical_formula_sum 'Si8 C4 N16'\n_cell_volume 378.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.94 0.6 0.3 1.0\n Si Si1 1 0.44 0.4 0.2 1.0\n Si Si2 1 0.44 0.9 0.3 1.0\n Si Si3 1 0.94 0.1 0.2 1.0\n Si Si4 1 0.44 0.6 0.8 1.0\n Si Si5 1 0.94 0.4 0.7 1.0\n Si Si6 1 0.94 0.9 0.8 1.0\n Si Si7 1 0.44 0.1 0.7 1.0\n C C8 1 0.98 0.5 0.5 1.0\n C C9 1 0.98 0.0 0.0 1.0\n C C10 1 0.48 0.5 0.0 1.0\n C C11 1 0.48 0.0 0.5 1.0\n N N12 1 0.99 0.53 0.41 1.0\n N N13 1 0.49 0.47 0.09 1.0\n N N14 1 0.09 0.87 0.27 1.0\n N N15 1 0.59 0.13 0.23 1.0\n N N16 1 0.59 0.63 0.27 1.0\n N N17 1 0.09 0.37 0.23 1.0\n N N18 1 0.99 0.03 0.09 1.0\n N N19 1 0.49 0.97 0.41 1.0\n N N20 1 0.49 0.53 0.91 1.0\n N N21 1 0.99 0.47 0.59 1.0\n N N22 1 0.59 0.87 0.77 1.0\n N N23 1 0.09 0.13 0.73 1.0\n N N24 1 0.09 0.63 0.77 1.0\n N N25 1 0.59 0.37 0.73 1.0\n N N26 1 0.49 0.03 0.59 1.0\n N N27 1 0.99 0.97 0.91 1.0\n", + "zmatrix": "Si\nSi 1 3.0\nSi 1 3.0 2 62\nSi 2 3.0 1 62 3 180\nSi 3 7.2 1 82 2 109\nSi 5 3.0 1 46 3 -174\nSi 5 3.0 6 62 1 -95\nSi 6 3.0 5 62 7 -180\nC 1 2.9 6 5 8 -146\nC 4 2.9 2 100 1 -127\nC 2 2.9 10 55 4 158\nC 8 2.9 9 55 6 -158\nN 9 1.2 1 7 3 -169\nN 11 1.2 2 7 4 -58\nN 3 1.7 2 80 14 91\nN 4 1.7 2 31 14 -129\nN 1 1.7 2 31 3 7\nN 2 1.7 16 107 15 -60\nN 10 1.2 4 7 16 -159\nN 3 1.7 17 109 15 121\nN 5 1.7 7 90 6 105\nN 9 1.2 6 7 13 -165\nN 7 1.7 5 31 21 -129\nN 8 1.7 5 80 12 -105\nN 5 1.7 23 107 24 -60\nN 6 1.7 5 31 8 7\nN 12 1.2 8 7 26 84\nN 7 1.7 23 112 21 -54", + "mbid": "mb-log-kvrh-04083", + "atom_sequences": "Si Si Si Si Si Si Si Si C C C C N N N N N N N N N N N N N N N N", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si Si C C C C N N N N N N N N N N N N N N N N 4.89 5.52 14.01 90 90 90", + "crystal_text_llm": "4.9 5.5 14.0\n90 90 90\nSi\n0.94 0.60 0.30\nSi\n0.44 0.40 0.20\nSi\n0.44 0.90 0.30\nSi\n0.94 0.10 0.20\nSi\n0.44 0.60 0.80\nSi\n0.94 0.40 0.70\nSi\n0.94 0.90 0.80\nSi\n0.44 0.10 0.70\nC\n0.98 0.50 0.50\nC\n0.98 0.00 0.00\nC\n0.48 0.50 0.00\nC\n0.48 0.00 0.50\nN\n0.99 0.53 0.41\nN\n0.49 0.47 0.09\nN\n0.09 0.87 0.27\nN\n0.59 0.13 0.23\nN\n0.59 0.63 0.27\nN\n0.09 0.37 0.23\nN\n0.99 0.03 0.09\nN\n0.49 0.97 0.41\nN\n0.49 0.53 0.91\nN\n0.99 0.47 0.59\nN\n0.59 0.87 0.77\nN\n0.09 0.13 0.73\nN\n0.09 0.63 0.77\nN\n0.59 0.37 0.73\nN\n0.49 0.03 0.59\nN\n0.99 0.97 0.91", + "slices": "C C N N N N N N N N Si Si Si Si 0 3 o o o 0 2 o o - 1 9 + - o 1 8 o o + 2 10 o o o 3 11 o o o 4 10 o o o 4 13 o + o 4 12 + o o 5 12 o - o 5 11 o o o 5 13 o o o 6 11 o o o 6 12 o o o 6 10 o o o 7 13 o o o 7 10 o o o 7 11 + o o 8 13 o o o 9 12 o o o " + }, + { + "local_env": "P6_3/mmc\nSi (2a) [Ni]12[Ni]3[Si]4562[Ni]1[Ni]5[Ni]6[Ni]34\nCa (2c) [Ni]12[Si]3[Ni]4562[Si]1[Ni]5[Si]6[Ni]34.[Ni]12[Si]3[Ni]4562[Si]1[Ni]5[Si]6[Ni]34.[Ca]\nNi (4f) [Ca][Ni]123[Ca][Ni]45([Si]1[Ni]1634[Si]2[Ni@@]1([Si]56)[Ca])[Ca]", + "composition": "Ca2Ni4Si2", + "cif_symmetrized": "data_CaSiNi2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CaSiNi2\n_chemical_formula_sum 'Ca2 Si2 Ni4'\n_cell_volume 135.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.33 0.67 0.25 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n Ni Ni2 4 0.33 0.67 0.96 1.0\n", + "cif_p1": "data_CaSiNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiNi2\n_chemical_formula_sum 'Ca2 Si2 Ni4'\n_cell_volume 135.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.67 0.33 0.75 1.0\n Ca Ca3 1 0.33 0.67 0.25 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.46 1.0\n Ni Ni5 1 0.33 0.67 0.54 1.0\n Ni Ni6 1 0.33 0.67 0.96 1.0\n Ni Ni7 1 0.67 0.33 0.04 1.0\n", + "zmatrix": "Ca\nCa 1 5.4\nSi 2 3.4 1 36\nSi 2 3.4 3 94 1 142\nNi 3 2.3 1 57 2 38\nNi 3 2.3 5 63 2 -65\nNi 1 3.1 6 83 3 -118\nNi 4 2.3 2 62 5 -64", + "mbid": "mb-log-kvrh-04084", + "atom_sequences": "Ca Ca Si Si Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ca Ca Si Si Ni Ni Ni Ni 3.98 3.98 9.84 90 90 120", + "crystal_text_llm": "4.0 4.0 9.8\n90 90 119\nCa\n0.67 0.33 0.75\nCa\n0.33 0.67 0.25\nSi\n0.00 0.00 0.50\nSi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.46\nNi\n0.33 0.67 0.54\nNi\n0.33 0.67 0.96\nNi\n0.67 0.33 0.04", + "slices": "Ca Ca Si Si Ni Ni Ni Ni 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 0 5 o o o 0 5 o - o 0 5 + o o 0 6 o o o 0 6 o - o 0 6 + o o 0 4 o o o 0 7 o o + 1 7 - o o 1 7 o o o 1 7 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o 1 6 o o - 1 5 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 4 - o o 2 4 - - o 2 4 o o o 3 6 - - - 3 6 o - - 3 6 o o - 3 7 - o o 3 7 - - o 3 7 o o o 4 5 o o o 4 5 o - o 4 5 + o o 6 7 - o + 6 7 o o + 6 7 o + + " + }, + { + "local_env": "P2_13\nS (4a) [As]S([Pd])([Pd])[Pd]\nAs (4a) [S][As]([Pd])[Pd].[Pd]\nPd (4a) [S][Pd]([As])([As])([As])([S])[S]", + "composition": "As4Pd4S4", + "cif_symmetrized": "data_AsPdS\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural AsPdS\n_chemical_formula_sum 'As4 Pd4 S4'\n_cell_volume 219.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.11 0.89 0.39 1.0\n Pd Pd1 4 0.0 0.5 0.5 1.0\n S S2 4 0.11 0.61 0.89 1.0\n", + "cif_p1": "data_AsPdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdS\n_chemical_formula_sum 'As4 Pd4 S4'\n_cell_volume 219.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As4 1 0.61 0.61 0.61 1.0\n As As5 1 0.89 0.39 0.11 1.0\n As As6 1 0.11 0.89 0.39 1.0\n As As7 1 0.39 0.11 0.89 1.0\n Pd Pd8 1 0.0 0.5 0.5 1.0\n Pd Pd9 1 0.5 0.5 0.0 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 1.0 1.0 1.0 1.0\n S S0 1 0.61 0.89 0.11 1.0\n S S1 1 0.89 0.11 0.61 1.0\n S S2 1 0.11 0.61 0.89 1.0\n S S3 1 0.39 0.39 0.39 1.0\n", + "zmatrix": "As\nAs 1 3.7\nAs 1 3.7 2 103\nAs 1 3.7 2 103 3 107\nPd 3 2.5 1 73 4 -13\nPd 2 2.5 1 73 3 -13\nPd 4 2.5 1 73 2 -13\nPd 1 4.0 2 115 3 -126\nS 6 2.5 3 57 2 -62\nS 7 2.5 2 57 1 -77\nS 5 2.5 4 57 1 -77\nS 1 2.3 5 40 7 37", + "mbid": "mb-log-kvrh-04096", + "atom_sequences": "As As As As Pd Pd Pd Pd S S S S", + "atom_sequences_plusplus": "As As As As Pd Pd Pd Pd S S S S 6.03 6.03 6.03 90 90 90", + "crystal_text_llm": "6.0 6.0 6.0\n90 90 90\nAs\n0.61 0.61 0.61\nAs\n0.89 0.39 0.11\nAs\n0.11 0.89 0.39\nAs\n0.39 0.11 0.89\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50\nPd\n1.00 1.00 1.00\nS\n0.61 0.89 0.11\nS\n0.89 0.11 0.61\nS\n0.11 0.61 0.89\nS\n0.39 0.39 0.39", + "slices": "As As As As Pd Pd Pd Pd S S S S 0 11 o o o 0 5 o o + 0 6 o + o 0 4 + o o 1 5 o o o 1 7 o - - 1 10 + o - 1 4 + o o 2 4 o o o 2 7 - o - 2 9 - + o 2 6 o + o 3 7 - - o 3 6 o o o 3 8 o - + 3 5 o o + 4 9 - o o 4 11 o o o 4 10 o o o 5 11 o o o 5 10 o o - 5 8 o o o 6 11 o o o 6 8 o - o 6 9 o o o 7 8 o o + 7 9 o + o 7 10 + o o " + }, + { + "local_env": "P6_3/mmc\nAl (2a) [Hf]1234[Hf]567[Al]89%102[Hf]2%111[Al]1%12%133[Al]3%1445[Hf]456[Al]6%1578[Al]789%11[Hf]921[Al]%13%144([Al]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Al]6789[Al]%10%11%123[Al]3%1356[Hf]56%149[Al]9%15%162[Al]2%17%184[Hf]4%19%209[Al]9%21%221[Al]75([Hf]18%109[Al]54%21[Al]4%111[Hf]%12%13%17([Al]3%14%162)[Al]%18%2054)[Al]6%15%19%22\nAl (6h) [Al]12345[Al]6789[Al]%10%11%122[Al]2%13%141[Al]136%10[Hf]367[Al]7%10%155[Al]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Al8Hf4", + "cif_symmetrized": "data_HfAl2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfAl2\n_chemical_formula_sum 'Hf4 Al8'\n_cell_volume 208.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.44 1.0\n Al Al1 6 0.17 0.34 0.75 1.0\n Al Al2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfAl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAl2\n_chemical_formula_sum 'Hf4 Al8'\n_cell_volume 208.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.44 1.0\n Hf Hf9 1 0.67 0.33 0.94 1.0\n Hf Hf10 1 0.67 0.33 0.56 1.0\n Hf Hf11 1 0.33 0.67 0.06 1.0\n Al Al0 1 0.17 0.34 0.75 1.0\n Al Al1 1 0.83 0.17 0.25 1.0\n Al Al2 1 0.34 0.17 0.25 1.0\n Al Al3 1 0.66 0.83 0.75 1.0\n Al Al4 1 0.0 0.0 0.0 1.0\n Al Al5 1 0.0 0.0 0.5 1.0\n Al Al6 1 0.83 0.66 0.25 1.0\n Al Al7 1 0.17 0.83 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 5.3\nHf 1 3.2 2 35\nHf 1 3.3 3 110 2 180\nAl 3 3.1 2 58 1 -29\nAl 3 3.1 1 98 4 0\nAl 6 2.6 1 35 4 -60\nAl 5 2.6 2 65 3 -74\nAl 7 2.7 4 64 6 -113\nAl 5 2.7 7 30 3 -128\nAl 6 2.6 7 60 1 -36\nAl 5 2.6 8 60 1 -75", + "mbid": "mb-log-kvrh-04106", + "atom_sequences": "Hf Hf Hf Hf Al Al Al Al Al Al Al Al", + "atom_sequences_plusplus": "Hf Hf Hf Hf Al Al Al Al Al Al Al Al 5.25 5.25 8.73 90 90 120", + "crystal_text_llm": "5.2 5.2 8.7\n90 90 119\nHf\n0.33 0.67 0.44\nHf\n0.67 0.33 0.94\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.06\nAl\n0.17 0.34 0.75\nAl\n0.83 0.17 0.25\nAl\n0.34 0.17 0.25\nAl\n0.66 0.83 0.75\nAl\n0.00 0.00 0.00\nAl\n0.00 0.00 0.50\nAl\n0.83 0.66 0.25\nAl\n0.17 0.83 0.75", + "slices": "Hf Hf Hf Hf Al Al Al Al Al Al Al Al 0 10 - o o 0 10 o o o 0 5 - o o 0 5 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 6 o + o 0 6 o o o 0 9 o + o 0 9 o o o 0 9 + + o 0 11 o o o 0 4 o o o 0 3 o o o 0 7 o o o 1 11 o - o 1 11 + o o 1 8 o o + 1 8 + o + 1 8 + + + 1 6 o o + 1 7 o o o 1 7 o - o 1 4 o o o 1 4 + o o 1 3 o o + 1 3 o - + 1 3 + o + 1 5 o o + 1 2 o o o 1 10 o o + 2 9 o o o 2 9 + o o 2 9 + + o 2 6 o o o 2 11 o - o 2 11 + o o 2 7 o o o 2 7 o - o 2 4 o o o 2 4 + o o 2 5 o o o 2 10 o o o 3 10 - o o 3 10 o o o 3 5 - o o 3 5 o + o 3 8 o + o 3 8 o o o 3 8 + + o 3 11 o o - 3 6 o + o 3 6 o o o 3 4 o o - 3 7 o o - 4 7 - - o 4 7 o o o 4 11 o o o 4 11 o - o 4 9 o o o 4 8 o o + 5 10 o o o 5 10 o - o 5 6 o o o 5 6 + o o 5 8 + o o 5 9 + o o 6 8 o o o 6 9 o o o 6 10 - - o 6 10 o o o 7 11 o o o 7 11 + o o 7 9 + + o 7 8 + + + 8 11 o - - 8 10 - - o 9 10 - - o 9 11 o - o " + }, + { + "local_env": "I4/mmm\nBa (1a) [Al]1[Al]2[Al][Al@]34[Ba][Al@@]56[Al]1[Al][Al]([Al]3)[Al]([Al]6)[Al][Al]4[Al][Al]2[Al]5\nAl (2d) [Al]1[Al]234[Al][Al]567[Al]84[Al]1([Al][Al]8([Ba]2)([Ba]3)[Al]7)([Ba]5)[Ba]6\nAl (2e) [Al][Al]123([Al])[Al][Ba][Al]43([Ba]1)[Ba][Al]2[Ba]4", + "composition": "Al4Ba", + "cif_symmetrized": "data_BaAl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural BaAl4\n_chemical_formula_sum 'Ba2 Al8'\n_cell_volume 237.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.0 0.38 1.0\n Al Al2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_BaAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 6.53\n_cell_angle_alpha 110.5\n_cell_angle_beta 110.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl4\n_chemical_formula_sum 'Ba1 Al4'\n_cell_volume 118.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.75 0.25 0.5 1.0\n Al Al1 1 0.25 0.75 0.5 1.0\n Al Al2 1 0.38 0.38 0.76 1.0\n Al Al3 1 0.62 0.62 0.24 1.0\n", + "zmatrix": "Ba\nAl 1 3.6\nAl 2 3.2 1 64\nAl 2 2.7 3 54 1 -103\nAl 3 2.7 2 54 1 -77", + "mbid": "mb-log-kvrh-04119", + "atom_sequences": "Ba Al Al Al Al", + "atom_sequences_plusplus": "Ba Al Al Al Al 4.58 4.58 6.53 110 110 90", + "crystal_text_llm": "4.6 4.6 6.5\n110 110 90\nBa\n0.00 0.00 0.00\nAl\n0.75 0.25 0.50\nAl\n0.25 0.75 0.50\nAl\n0.38 0.38 0.76\nAl\n0.62 0.62 0.24", + "slices": "Ba Al Al Al Al 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o 3 4 o o + " + }, + { + "local_env": "I4/mmm\nAl (1a) [Al]123[Re]456[Re]7891[Re]1%10%112[Re]2%1234[Al]3491[Re]19%136[Al]57[Re]5831[Re]13%11[Al]%102[Re]%12491[Al]%1353\nRe (2e) [Al]1[Re@@]23[Al][Re@]45[Re]673[Re]382[Re@@]21[Al]1[Re]9%1068[Re]632[Re]479[Re@]16[Al]5%10", + "composition": "AlRe2", + "cif_symmetrized": "data_AlRe2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 9.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural AlRe2\n_chemical_formula_sum 'Al2 Re4'\n_cell_volume 87.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.0 1.0\n Re Re1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_AlRe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.28\n_cell_angle_alpha 106.54\n_cell_angle_beta 106.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRe2\n_chemical_formula_sum 'Al1 Re2'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.33 0.33 0.66 1.0\n Re Re2 1 0.67 0.67 0.34 1.0\n", + "zmatrix": "Al\nRe 1 3.2\nRe 2 2.6 1 54", + "mbid": "mb-log-kvrh-04124", + "atom_sequences": "Al Re Re", + "atom_sequences_plusplus": "Al Re Re 3.0 3.0 5.28 106 106 90", + "crystal_text_llm": "3.0 3.0 5.3\n106 106 90\nAl\n0.00 0.00 0.00\nRe\n0.33 0.33 0.66\nRe\n0.67 0.67 0.34", + "slices": "Al Re Re 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nCe (1a) [P]1[Fe@]23[Fe@@]41P1[Fe@]54[Fe@]43P2[Ce]231(P54)P1[Fe@]45[Fe@@]61P3[Fe@@]16P2[Fe@]41[P]5\nFe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35\nP (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ce][P]([Ce]1)([Ce]2)[Ce]3", + "composition": "CeFe2P2", + "cif_symmetrized": "data_Ce(FeP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 10.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ce(FeP)2\n_chemical_formula_sum 'Ce2 Fe4 P4'\n_cell_volume 148.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ce(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 5.76\n_cell_angle_alpha 109.36\n_cell_angle_beta 109.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(FeP)2\n_chemical_formula_sum 'Ce1 Fe2 P2'\n_cell_volume 74.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n P P0 1 0.64 0.64 0.28 1.0\n P P1 1 0.36 0.36 0.72 1.0\n", + "zmatrix": "Ce\nFe 1 3.2\nFe 2 2.7 1 65\nP 2 2.2 3 52 1 -79\nP 3 2.2 2 52 4 -180", + "mbid": "mb-log-kvrh-04127", + "atom_sequences": "Ce Fe Fe P P", + "atom_sequences_plusplus": "Ce Fe Fe P P 3.82 3.82 5.76 109 109 90", + "crystal_text_llm": "3.8 3.8 5.8\n109 109 90\nCe\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nP\n0.64 0.64 0.28\nP\n0.36 0.36 0.72", + "slices": "Ce Fe Fe P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P6_3/mmc\nHf (2a) [Ga]12[Cu]3[Ga]4[Hf]563[Cu]1[Ga]5[Cu@@]46[Hf@@]12[Cu@]23[Ga]4[Hf]5673[Cu@@]1([Ga]25)[Ga]6[Cu]47\nCu (2c) [Ga]12[Hf]3[Ga]4[Hf@]53[Cu]3674[Hf]1[Hf]3[Ga]5[Hf@@]13[Hf@@]2([Ga]61)[Ga]73\nGa (2d) [Cu]12[Hf@]34[Cu]567[Hf@]82[Cu]29%10[Hf@]%111[Cu]13([Hf@]45[Cu]([Hf@@]2%111)[Hf@@]689)[Ga]7%10", + "composition": "Cu2Ga2Hf2", + "cif_symmetrized": "data_HfGaCu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfGaCu\n_chemical_formula_sum 'Hf2 Ga2 Cu2'\n_cell_volume 97.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.75 1.0\n Cu Cu2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_HfGaCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGaCu\n_chemical_formula_sum 'Hf2 Ga2 Cu2'\n_cell_volume 97.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Ga Ga2 1 0.33 0.67 0.75 1.0\n Ga Ga3 1 0.67 0.33 0.25 1.0\n Cu Cu4 1 0.33 0.67 0.25 1.0\n Cu Cu5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 3.2\nGa 1 2.9 2 123\nGa 1 2.9 2 57 3 -60\nCu 4 2.4 1 65 2 73\nCu 3 2.4 1 65 4 -61", + "mbid": "mb-log-kvrh-04129", + "atom_sequences": "Hf Hf Ga Ga Cu Cu", + "atom_sequences_plusplus": "Hf Hf Ga Ga Cu Cu 4.23 4.23 6.31 90 90 120", + "crystal_text_llm": "4.2 4.2 6.3\n90 90 120\nHf\n0.00 0.00 0.50\nHf\n0.00 0.00 0.00\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75", + "slices": "Hf Hf Ga Ga Cu Cu 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o " + }, + { + "local_env": "P1\nO (1a) [Hf]O[Hf]\nO (1a) [Hf]O[Hf]\nO (1a) [Hf]O[Hf]\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nHf (1a) [O][Hf]([O])([O])([O])([O])[O]", + "composition": "BaHfO3", + "cif_symmetrized": "data_BaHfO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaHfO3\n_chemical_formula_sum 'Ba1 Hf1 O3'\n_cell_volume 74.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BaHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfO3\n_chemical_formula_sum 'Ba1 Hf1 O3'\n_cell_volume 74.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.99 1.0 1.0 1.0\n Hf Hf1 1 0.49 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.99 0.5 0.5 1.0\n O O4 1 0.49 0.5 1.0 1.0\n", + "zmatrix": "Ba\nHf 1 3.6\nO 2 2.1 1 126\nO 2 2.1 1 54 3 -60\nO 2 2.1 4 90 1 -45", + "mbid": "mb-log-kvrh-04147", + "atom_sequences": "Ba Hf O O O", + "atom_sequences_plusplus": "Ba Hf O O O 4.2 4.21 4.21 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n89 90 90\nBa\n0.99 1.00 1.00\nHf\n0.49 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.99 0.50 0.50\nO\n0.49 0.50 1.00", + "slices": "Ba Hf O O O 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o + o 0 2 o + + 0 2 + + o 0 2 + + + 1 2 o o o 1 2 o + o 1 4 o o - 1 4 o o o 1 3 - o o 1 3 o o o " + }, + { + "local_env": "Fddd\nTi (2b) [Ge][Ge][Ti]([Ge][Ge])([Ge][Ge])([Ge][Ge])([Ge])[Ge]\nGe (4f) [Ge]1[Ti@]23[Ge]4[Ti]567[Ti@@]81[Ge]1[Ti]93([Ge]2[Ti@@]79[Ge]58)[Ge@]461", + "composition": "Ge4Ti2", + "cif_symmetrized": "data_TiGe2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 5.09\n_cell_length_b 8.68\n_cell_length_c 8.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural TiGe2\n_chemical_formula_sum 'Ti8 Ge16'\n_cell_volume 391.5\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.0 0.0 0.5 1.0\n Ge Ge1 16 0.0 0.17 0.0 1.0\n", + "cif_p1": "data_TiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.11\n_cell_angle_alpha 104.59\n_cell_angle_beta 104.59\n_cell_angle_gamma 119.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGe2\n_chemical_formula_sum 'Ti2 Ge4'\n_cell_volume 97.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.62 0.88 0.75 1.0\n Ti Ti1 1 0.38 0.12 0.25 1.0\n Ge Ge2 1 0.96 0.54 0.75 1.0\n Ge Ge3 1 0.29 0.21 0.75 1.0\n Ge Ge4 1 0.04 0.46 0.25 1.0\n Ge Ge5 1 0.71 0.79 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nGe 2 2.7 1 56\nGe 2 2.7 3 67 1 -65\nGe 1 2.7 2 56 4 -98\nGe 1 2.7 5 67 2 65", + "mbid": "mb-log-kvrh-04156", + "atom_sequences": "Ti Ti Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ti Ti Ge Ge Ge Ge 5.03 5.03 5.11 104 104 119", + "crystal_text_llm": "5.0 5.0 5.1\n104 104 119\nTi\n0.62 0.88 0.75\nTi\n0.38 0.12 0.25\nGe\n0.96 0.54 0.75\nGe\n0.29 0.21 0.75\nGe\n0.04 0.46 0.25\nGe\n0.71 0.79 0.25", + "slices": "Ti Ti Ge Ge Ge Ge 0 4 o o o 0 4 + + + 0 2 - o o 0 2 o + o 0 2 o o o 0 3 o + o 0 3 o o o 0 3 + + o 0 5 o o o 0 5 o o + 1 2 - - - 1 2 o o o 1 5 - - o 1 5 o o o 1 5 o - o 1 3 o o - 1 3 o o o 1 4 o o o 1 4 o - o 1 4 + o o 2 3 o o o 2 3 + + o 2 3 + o o 2 4 + o o 2 4 + o + 3 5 - - o 3 5 o o + 4 5 - o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nYb (2c) [Al]1[Al][Ni]21([Al][Al]2)[Yb]1234[Al]5[Al]6782[Al]291([Ni]36([Al]2)[Al]8)[Ni]457[Al]9\nNi (2c) [Yb]123[Al]456[Al]783[Yb]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Yb]3%10%111\nAl (4f) [Yb]1234[Yb]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Yb]68%10[Ni]%1031[Yb]132[Al]45[Yb]271[Al]%116%103[Ni]%12982", + "composition": "Al4Ni2Yb2", + "cif_symmetrized": "data_YbAl2Ni\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.1\n_cell_length_b 9.81\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YbAl2Ni\n_chemical_formula_sum 'Yb4 Al8 Ni4'\n_cell_volume 287.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.45 0.75 1.0\n Al Al1 8 0.0 0.16 0.56 1.0\n Ni Ni2 4 0.0 0.28 0.25 1.0\n", + "cif_p1": "data_YbAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 5.32\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbAl2Ni\n_chemical_formula_sum 'Yb2 Al4 Ni2'\n_cell_volume 143.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb6 1 0.55 0.11 0.25 1.0\n Yb Yb7 1 0.45 0.89 0.75 1.0\n Al Al0 1 0.16 0.33 0.94 1.0\n Al Al1 1 0.84 0.67 0.06 1.0\n Al Al2 1 0.84 0.67 0.44 1.0\n Al Al3 1 0.16 0.33 0.56 1.0\n Ni Ni4 1 0.28 0.56 0.25 1.0\n Ni Ni5 1 0.72 0.44 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 5.6\nAl 2 3.1 1 71\nAl 1 3.1 2 71 3 -180\nAl 4 2.8 1 64 2 23\nAl 3 2.8 5 37 2 106\nNi 6 2.5 4 27 5 129\nNi 5 2.5 3 27 6 -129", + "mbid": "mb-log-kvrh-04159", + "atom_sequences": "Yb Yb Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Yb Yb Al Al Al Al Ni Ni 4.1 5.32 7.14 90 90 112", + "crystal_text_llm": "4.1 5.3 7.1\n90 90 112\nYb\n0.55 0.11 0.25\nYb\n0.45 0.89 0.75\nAl\n0.16 0.33 0.94\nAl\n0.84 0.67 0.06\nAl\n0.84 0.67 0.44\nAl\n0.16 0.33 0.56\nNi\n0.28 0.56 0.25\nNi\n0.72 0.44 0.75", + "slices": "Yb Yb Al Al Al Al Ni Ni 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 2 o o - 0 2 + o - 0 6 o o o 0 6 o - o 0 6 + o o 0 5 o o o 0 5 + o o 1 5 o o o 1 5 o + o 1 5 + + o 1 4 - o o 1 4 o o o 1 2 o o o 1 2 o + o 1 2 + + o 1 3 - o + 1 3 o o + 1 7 - o o 1 7 o + o 1 7 o o o 2 7 - o o 2 7 o o o 2 3 - o + 2 3 o o + 2 5 o o o 2 6 o o + 3 7 o o - 3 6 o o o 3 6 + o o 3 4 o o o 4 6 o o o 4 6 + o o 4 7 o o o 4 5 o o o 4 5 + o o 5 7 - o o 5 7 o o o 5 6 o o o " + }, + { + "local_env": "I4_1/a\nNd (2a) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nPd (4d) [O][Pd]([O])([O])[O]\nO (8f) [Pd]O[Pd].[Nd][Nd]", + "composition": "Nd2O8Pd4", + "cif_symmetrized": "data_Nd(PdO2)2\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 10.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural Nd(PdO2)2\n_chemical_formula_sum 'Nd4 Pd8 O16'\n_cell_volume 362.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.0 0.0 1.0\n Pd Pd1 8 0.0 0.25 0.62 1.0\n O O2 16 0.15 0.2 0.8 1.0\n", + "cif_p1": "data_Nd(PdO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.64\n_cell_angle_alpha 116.59\n_cell_angle_beta 116.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(PdO2)2\n_chemical_formula_sum 'Nd2 Pd4 O8'\n_cell_volume 181.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd12 1 0.88 0.62 0.75 1.0\n Nd Nd13 1 0.12 0.38 0.25 1.0\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.0 0.5 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 0.5 0.5 0.0 1.0\n O O0 1 0.83 0.63 0.35 1.0\n O O1 1 0.73 0.33 0.85 1.0\n O O2 1 0.13 0.02 0.85 1.0\n O O3 1 0.52 0.23 0.35 1.0\n O O4 1 0.17 0.37 0.65 1.0\n O O5 1 0.27 0.67 0.15 1.0\n O O6 1 0.48 0.77 0.65 1.0\n O O7 1 0.87 0.98 0.15 1.0\n", + "zmatrix": "Nd\nNd 1 3.9\nPd 2 3.6 1 67\nPd 2 3.6 3 97 1 -92\nPd 4 3.0 3 34 1 -56\nPd 3 3.0 2 65 1 -79\nO 6 2.0 1 29 3 -112\nO 5 2.0 1 41 4 -74\nO 4 2.0 5 98 8 -53\nO 5 2.0 3 36 2 -44\nO 4 2.0 2 44 9 17\nO 6 2.0 2 41 7 -99\nO 1 2.4 2 39 12 68\nO 7 3.0 6 72 12 -100", + "mbid": "mb-log-kvrh-04165", + "atom_sequences": "Nd Nd Pd Pd Pd Pd O O O O O O O O", + "atom_sequences_plusplus": "Nd Nd Pd Pd Pd Pd O O O O O O O O 5.94 5.94 6.64 116 116 90", + "crystal_text_llm": "5.9 5.9 6.6\n116 116 90\nNd\n0.88 0.62 0.75\nNd\n0.12 0.38 0.25\nPd\n0.50 0.00 0.00\nPd\n0.00 0.00 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00\nO\n0.83 0.63 0.35\nO\n0.73 0.33 0.85\nO\n0.13 0.02 0.85\nO\n0.52 0.23 0.35\nO\n0.17 0.37 0.65\nO\n0.27 0.67 0.15\nO\n0.48 0.77 0.65\nO\n0.87 0.98 0.15", + "slices": "Nd Nd Pd Pd Pd Pd O O O O O O O O 0 9 o o o 0 7 o o o 0 12 o o o 0 6 o o o 0 13 o o + 0 10 + o o 0 8 + + o 0 11 + o + 1 7 - o - 1 13 - - o 1 6 - o o 1 8 o o - 1 10 o o o 1 9 o o o 1 11 o o o 1 12 o o o 2 8 o o - 2 9 o o o 2 12 o - - 2 13 o - o 3 13 - - o 3 6 - - o 3 10 o o o 3 8 o o o 4 11 o - o 4 9 o o o 4 12 o - o 4 7 o o o 5 10 o o - 5 11 o o o 5 7 o o - 5 6 o o o " + }, + { + "local_env": "P6/mmm\nTh (1a) [Ir]1234[Ir]567[B]83[Ir]39%10[B]%112[Ir]2%121[Th]1%1345[Ir]456[B]67[Ir]789[Ir]896[B]65[Ir]5%134[Ir]421[B]1%12[Ir]23%11[Ir]3%111[B]54[Ir]96%11[Th]%107823.[Th]\nB (2c) [Ir]1[Ir][Ir]1[B]12[Ir]3[Ir]1[Ir]23\nIr (3g) [Ir]12B3[Ir]42B1[Ir]1234B3[Ir]42B1[Ir]34", + "composition": "B2Ir3Th", + "cif_symmetrized": "data_ThB2Ir3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 3.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ThB2Ir3\n_chemical_formula_sum 'Th1 B2 Ir3'\n_cell_volume 84.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ir Ir2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ThB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 3.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThB2Ir3\n_chemical_formula_sum 'Th1 B2 Ir3'\n_cell_volume 84.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th5 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n Ir Ir4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Th\nB 1 3.2\nB 2 3.2 1 60\nIr 2 2.3 1 70 3 130\nIr 3 2.3 1 70 2 -130\nIr 3 2.3 2 46 4 40", + "mbid": "mb-log-kvrh-04176", + "atom_sequences": "Th B B Ir Ir Ir", + "atom_sequences_plusplus": "Th B B Ir Ir Ir 5.49 5.49 3.25 90 90 120", + "crystal_text_llm": "5.5 5.5 3.2\n90 90 119\nTh\n0.00 0.00 0.00\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.50", + "slices": "Th B B Ir Ir Ir 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 - - o 0 1 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 1 4 + o - 1 4 + o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 3 o + - 2 3 o + o 3 4 o - o 3 4 + o o 3 5 o o o 3 5 o - o 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [B]1[Fe]2345[Fe]6781[Y]19%104[Fe]4%11%12([Y]3)[Fe]3%131([Fe]19([Fe]%104([Y]7)([B]%12)[B]1)([Y][Fe]18([Fe]5([B]2)([B]1)[Y]3)[B]6)[B]%13)[B]%11\nFe (2d) [B][Fe]([B])([B])[B]\nB (2e) [Fe]12[Fe]3[B]42[Fe]1[Fe]34", + "composition": "B2Fe2Y", + "cif_symmetrized": "data_Y(FeB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 9.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(FeB)2\n_chemical_formula_sum 'Y2 Fe4 B4'\n_cell_volume 123.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Y(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 5.36\n_cell_angle_alpha 109.76\n_cell_angle_beta 109.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(FeB)2\n_chemical_formula_sum 'Y1 Fe2 B2'\n_cell_volume 61.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.32 1.0\n B B1 1 0.34 0.34 0.68 1.0\n", + "zmatrix": "Y\nFe 1 3.0\nFe 2 2.6 1 64\nB 2 2.0 3 50 1 -85\nB 3 2.0 2 50 4 180", + "mbid": "mb-log-kvrh-04177", + "atom_sequences": "Y Fe Fe B B", + "atom_sequences_plusplus": "Y Fe Fe B B 3.62 3.62 5.36 109 109 90", + "crystal_text_llm": "3.6 3.6 5.4\n109 109 89\nY\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.66 0.66 0.32\nB\n0.34 0.34 0.68", + "slices": "Y Fe Fe B B 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Pnma\nZr (4c) [Si]1[Si][Zr]234([Si]1)[Si]1[Zr]5[Si]3[Si]4[Si]2[Zr]15\nSi (4c) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345[Si]568[Si]7912[Si]%12%134[Zr]%10%1135", + "composition": "Si4Zr4", + "cif_symmetrized": "data_ZrSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.03\n_cell_length_b 3.81\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.18 0.25 0.12 1.0\n Si Si1 4 0.04 0.25 0.64 1.0\n", + "cif_p1": "data_ZrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 5.33\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.25 0.12 0.18 1.0\n Zr Zr5 1 0.75 0.88 0.82 1.0\n Zr Zr6 1 0.75 0.62 0.32 1.0\n Zr Zr7 1 0.25 0.38 0.68 1.0\n Si Si0 1 0.25 0.64 0.04 1.0\n Si Si1 1 0.75 0.36 0.96 1.0\n Si Si2 1 0.75 0.14 0.46 1.0\n Si Si3 1 0.25 0.86 0.54 1.0\n", + "zmatrix": "Zr\nZr 1 6.4\nZr 1 3.4 2 29\nZr 3 3.4 2 57 1 0\nSi 3 2.7 1 54 4 -120\nSi 4 2.7 2 54 3 120\nSi 1 2.7 4 47 3 67\nSi 2 2.7 3 47 4 -67", + "mbid": "mb-log-kvrh-04178", + "atom_sequences": "Zr Zr Zr Zr Si Si Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Zr Si Si Si Si 3.81 5.33 7.03 90 90 90", + "crystal_text_llm": "3.8 5.3 7.0\n90 90 90\nZr\n0.25 0.12 0.18\nZr\n0.75 0.88 0.82\nZr\n0.75 0.62 0.32\nZr\n0.25 0.38 0.68\nSi\n0.25 0.64 0.04\nSi\n0.75 0.36 0.96\nSi\n0.75 0.14 0.46\nSi\n0.25 0.86 0.54", + "slices": "Zr Zr Zr Zr Si Si Si Si 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o - o 1 7 o o o 1 7 + o o 1 4 o o + 1 4 + o + 1 5 o o o 1 5 o + o 1 6 o + o 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 5 o o - 2 6 o o o 2 6 o + o 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 3 7 o - o 3 7 o o o 3 4 o o + 4 5 - o - 4 5 o o - 6 7 o - o 6 7 + - o " + }, + { + "local_env": "Pm-3m\nCs (1a) [Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Au]\nAu (1b) [Cs][Au][Cs].[Cs][Au][Cs].[Cs][Au][Cs].[Cs][Au].[Cs][Au].[Au].[Au]", + "composition": "AuCs", + "cif_symmetrized": "data_CsAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsAu\n_chemical_formula_sum 'Cs1 Au1'\n_cell_volume 84.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CsAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAu\n_chemical_formula_sum 'Cs1 Au1'\n_cell_volume 84.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Cs\nAu 1 3.8", + "mbid": "mb-log-kvrh-04181", + "atom_sequences": "Cs Au", + "atom_sequences_plusplus": "Cs Au 4.38 4.38 4.38 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50", + "slices": "Cs Au 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nO (1a) O1[Ac@]23O[Ac]456[Ac@@]72O[Ac@]25[Ac@@]1([Ac]3(O7)(O2)O6)O4\nO (2d) [Ac]O[Ac]1O[Ac]O[Ac]O1\nAc (2d) [O][Ac]([O])([O])([O])([O])[O].[O]", + "composition": "Ac2O3", + "cif_symmetrized": "data_Ac2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ac2O3\n_chemical_formula_sum 'Ac2 O3'\n_cell_volume 92.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 2 0.33 0.67 0.25 1.0\n O O1 2 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ac2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac2O3\n_chemical_formula_sum 'Ac2 O3'\n_cell_volume 92.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac3 1 0.67 0.33 0.75 1.0\n Ac Ac4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.36 1.0\n O O1 1 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ac\nAc 1 4.0\nO 2 2.5 1 37\nO 1 2.5 2 37 3 180\nO 2 2.8 3 76 4 -132", + "mbid": "mb-log-kvrh-04185", + "atom_sequences": "Ac Ac O O O", + "atom_sequences_plusplus": "Ac Ac O O O 4.1 4.1 6.38 90 90 120", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 119\nAc\n0.67 0.33 0.75\nAc\n0.33 0.67 0.25\nO\n0.67 0.33 0.36\nO\n0.33 0.67 0.64\nO\n0.00 0.00 0.00", + "slices": "Ac Ac O O O 0 4 o o + 0 4 + o + 0 4 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o + + 3 4 o o + " + }, + { + "local_env": "P-62m\nRh (1b) [In]12[Ho]34[In]5[Ho]61[In]1[Rh]7825[In]3[Ho]1([In]47)[In]68\nRh (2c) [In]12[Ho@@]34[Ho@@]51[Ho]167[Rh]89%102[Ho]24([Ho@]31[In]7%10)[Ho]568[In]92\nIn (3f) [In]12[Rh]345[In]6[Rh]781[In]3[Ho]134[Rh]492[Ho@@]71[Ho]124[Ho@@]48[Ho]756[Ho]391[Rh@@]247\nHo (3g) [In]1[Rh]2[In][Rh]345[Ho]672([Rh]1[In]3)[Rh]([In]7[Rh]6[In]4)[In]5", + "composition": "Ho3In3Rh3", + "cif_symmetrized": "data_HoInRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural HoInRh\n_chemical_formula_sum 'Ho3 In3 Rh3'\n_cell_volume 192.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 3 0.0 0.41 0.5 1.0\n In In1 3 0.0 0.74 0.0 1.0\n Rh Rh2 2 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HoInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoInRh\n_chemical_formula_sum 'Ho3 In3 Rh3'\n_cell_volume 192.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.0 0.41 0.5 1.0\n Ho Ho7 1 0.59 0.59 0.5 1.0\n Ho Ho8 1 0.41 0.0 0.5 1.0\n In In3 1 0.26 0.26 0.0 1.0\n In In4 1 0.0 0.74 0.0 1.0\n In In5 1 0.74 0.0 0.0 1.0\n Rh Rh0 1 0.33 0.67 0.0 1.0\n Rh Rh1 1 0.0 0.0 0.5 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 4.0\nHo 2 4.0 1 84\nIn 2 3.2 1 54 3 49\nIn 1 3.2 4 98 2 96\nIn 3 3.2 4 98 2 -96\nRh 5 2.8 4 30 2 38\nRh 4 2.8 1 59 3 39\nRh 6 2.8 4 30 2 -38", + "mbid": "mb-log-kvrh-04194", + "atom_sequences": "Ho Ho Ho In In In Rh Rh Rh", + "atom_sequences_plusplus": "Ho Ho Ho In In In Rh Rh Rh 7.52 7.52 3.93 90 90 120", + "crystal_text_llm": "7.5 7.5 3.9\n90 90 119\nHo\n0.00 0.41 0.50\nHo\n0.59 0.59 0.50\nHo\n0.41 0.00 0.50\nIn\n0.26 0.26 0.00\nIn\n0.00 0.74 0.00\nIn\n0.74 0.00 0.00\nRh\n0.33 0.67 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.00", + "slices": "Ho Ho Ho In In In Rh Rh Rh 0 8 - o o 0 8 - o + 0 5 - o o 0 5 - o + 0 4 o o o 0 4 o o + 0 3 o o o 0 3 o o + 0 7 o o o 0 6 o o o 0 6 o o + 1 3 o o o 1 3 o o + 1 5 o + o 1 5 o + + 1 6 o o o 1 6 o o + 1 8 o o o 1 8 o o + 1 4 + o o 1 4 + o + 1 7 + + o 2 4 o - o 2 4 o - + 2 3 o o o 2 3 o o + 2 7 o o o 2 6 o - o 2 6 o - + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 3 7 o o - 3 7 o o o 3 5 - o o 3 6 o o o 3 4 o - o 3 8 o o o 4 8 - o o 4 7 o + - 4 7 o + o 4 5 - + o 4 6 o o o 5 6 o - o 5 8 o o o 5 7 + o - 5 7 + o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Al]1234[Al]567[Cu]893[Al]3%10%114[Cu]4%122[Al]2%131[Al]1%145[Cu]5%156[Al]6%1678[Cu]79%10[Al]89%11[Cu]%103%12[Al]3%114%13[Cu]421[Al]12%145[Cu]5%156[Al]%1678[Al]625[Cu]341[Al]9%10%116.[Ca]\nCu (4f) [Ca]1[Al@]23[Cu]456[Al@@]71[Al]189[Al]%10%113[Cu]3%1261[Al]124[Al]573[Al@@]29[Cu]8%11%12[Al@@]%101[Ca]2\nAl (4i) [Ca]1[Al]234[Al@]56[Al@]72[Cu]283[Cu]39%10[Al]%11%12%131[Al@@]13[Al@]3%11[Cu]%11%14%12[Cu]%1245[Al]29%13%11[Al]([Al]63%14%12)[Al]78%101\nAl (4j) [Ca]1[Al]2[Cu]345[Al]6789[Al@]%101[Cu]126[Cu]27%10[Al]1[Al]3[Cu]159[Al@]48[Ca][Al]21", + "composition": "Al8CaCu4", + "cif_symmetrized": "data_Ca(Al2Cu)4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 8.86\n_cell_length_b 8.86\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(Al2Cu)4\n_chemical_formula_sum 'Ca2 Al16 Cu8'\n_cell_volume 402.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Al Al1 8 0.0 0.22 0.5 1.0\n Al Al2 8 0.0 0.35 0.0 1.0\n Cu Cu3 8 0.25 0.25 0.25 1.0\n", + "cif_p1": "data_Ca(Al2Cu)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.77\n_cell_length_c 6.77\n_cell_angle_alpha 81.77\n_cell_angle_beta 67.78\n_cell_angle_gamma 67.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(Al2Cu)4\n_chemical_formula_sum 'Ca1 Al8 Cu4'\n_cell_volume 201.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca8 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.35 0.65 0.65 1.0\n Al Al1 1 0.0 0.35 0.65 1.0\n Al Al2 1 0.0 0.65 0.35 1.0\n Al Al3 1 0.65 0.35 0.35 1.0\n Al Al4 1 0.28 0.22 0.22 1.0\n Al Al5 1 0.5 0.78 0.22 1.0\n Al Al6 1 0.5 0.22 0.78 1.0\n Al Al7 1 0.72 0.78 0.78 1.0\n Cu Cu9 1 0.5 0.0 0.5 1.0\n Cu Cu10 1 0.0 0.5 0.0 1.0\n Cu Cu11 1 0.5 0.5 0.0 1.0\n Cu Cu12 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ca\nAl 1 7.7\nAl 2 3.2 1 32\nAl 3 2.7 2 65 1 -42\nAl 2 2.7 4 65 3 78\nAl 5 2.8 4 56 3 72\nAl 4 2.8 5 56 2 72\nAl 3 2.8 2 56 5 72\nAl 2 2.8 7 101 8 111\nCu 6 2.6 8 32 5 117\nCu 6 2.6 4 60 1 35\nCu 11 2.6 6 60 7 31\nCu 10 2.6 6 60 3 71", + "mbid": "mb-log-kvrh-04196", + "atom_sequences": "Ca Al Al Al Al Al Al Al Al Cu Cu Cu Cu", + "atom_sequences_plusplus": "Ca Al Al Al Al Al Al Al Al Cu Cu Cu Cu 5.12 6.77 6.77 81 67 67", + "crystal_text_llm": "5.1 6.8 6.8\n81 67 67\nCa\n0.00 0.00 0.00\nAl\n0.35 0.65 0.65\nAl\n0.00 0.35 0.65\nAl\n0.00 0.65 0.35\nAl\n0.65 0.35 0.35\nAl\n0.28 0.22 0.22\nAl\n0.50 0.78 0.22\nAl\n0.50 0.22 0.78\nAl\n0.72 0.78 0.78\nCu\n0.50 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.50 0.00\nCu\n0.00 0.00 0.50", + "slices": "Ca Al Al Al Al Al Al Al Al Cu Cu Cu Cu 0 10 o - o 0 10 o o o 0 8 - - - 0 8 o - - 0 3 o - o 0 6 - - o 0 6 o - o 0 11 - o o 0 11 o - o 0 7 - o - 0 7 o o - 0 9 - o o 0 9 o o - 0 5 - o o 0 5 o o o 0 4 - o o 0 1 o - - 0 12 o o - 0 12 o o o 0 2 o o - 1 2 o o o 1 2 + o o 1 10 o o + 1 7 o o o 1 12 o + o 1 3 o o o 1 3 + o o 1 8 - o o 1 8 o o o 1 4 o o o 1 11 o o + 1 9 o + o 1 6 o o o 2 12 o o o 2 7 - o o 2 7 o o o 2 4 - o o 2 4 o o o 2 11 - o + 2 8 - o o 2 9 o o o 2 5 o o o 2 3 o o o 2 10 o o + 3 10 o o o 3 4 - o o 3 4 o o o 3 6 - o o 3 6 o o o 3 9 - + o 3 8 - o o 3 11 o o o 3 5 o o o 3 12 o + o 4 5 o o o 4 5 + o o 4 9 o o o 4 7 o o o 4 11 o o o 4 12 + o o 4 10 + o o 4 6 o o o 5 12 o o o 5 10 o o o 5 9 o o o 5 6 o - o 5 11 o o o 5 7 o o - 6 11 o o o 6 12 o + o 6 10 + o o 6 8 o o - 6 9 o + o 7 9 o o o 7 10 o o + 7 12 + o o 7 8 o - o 7 11 o o + 8 11 o o + 8 9 o + o 8 10 + o + 8 12 + + o 9 12 o o o 9 12 + o o 10 11 - o o 10 11 o o o " + }, + { + "local_env": "P2_13\nIr (4a) [P][Ir]([Sr])([P])[P]\nSr (4a) [Sr]1[Ir]2[Sr]P1[Ir]1[Sr]P([Sr]1)[Ir]1[Sr]P2[Sr]1.[P][Sr][Ir]\nP (4a) [Sr][P]([Ir])([Ir])[Ir]", + "composition": "Ir4P4Sr4", + "cif_symmetrized": "data_SrPIr\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural SrPIr\n_chemical_formula_sum 'Sr4 P4 Ir4'\n_cell_volume 260.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.12 0.12 0.12 1.0\n P P1 4 0.16 0.34 0.66 1.0\n Ir Ir2 4 0.09 0.59 0.91 1.0\n", + "cif_p1": "data_SrPIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPIr\n_chemical_formula_sum 'Sr4 P4 Ir4'\n_cell_volume 260.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.62 0.38 0.88 1.0\n Sr Sr5 1 0.38 0.88 0.62 1.0\n Sr Sr6 1 0.12 0.12 0.12 1.0\n Sr Sr7 1 0.88 0.62 0.38 1.0\n P P0 1 0.16 0.34 0.66 1.0\n P P1 1 0.66 0.16 0.34 1.0\n P P2 1 0.34 0.66 0.16 1.0\n P P3 1 0.84 0.84 0.84 1.0\n Ir Ir8 1 0.59 0.91 0.09 1.0\n Ir Ir9 1 0.09 0.59 0.91 1.0\n Ir Ir10 1 0.41 0.41 0.41 1.0\n Ir Ir11 1 0.91 0.09 0.59 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nSr 1 6.1 2 71\nSr 1 3.9 2 60 3 79\nP 1 3.3 2 62 3 -34\nP 4 3.3 1 62 3 -34\nP 2 3.3 3 33 4 68\nP 1 3.3 2 53 4 64\nIr 7 2.3 4 58 2 92\nIr 5 2.3 2 58 1 92\nIr 7 2.3 5 31 6 -12\nIr 6 2.3 1 58 4 92", + "mbid": "mb-log-kvrh-04206", + "atom_sequences": "Sr Sr Sr Sr P P P P Ir Ir Ir Ir", + "atom_sequences_plusplus": "Sr Sr Sr Sr P P P P Ir Ir Ir Ir 6.38 6.38 6.38 90 90 90", + "crystal_text_llm": "6.4 6.4 6.4\n90 90 90\nSr\n0.62 0.38 0.88\nSr\n0.38 0.88 0.62\nSr\n0.12 0.12 0.12\nSr\n0.88 0.62 0.38\nP\n0.16 0.34 0.66\nP\n0.66 0.16 0.34\nP\n0.34 0.66 0.16\nP\n0.84 0.84 0.84\nIr\n0.59 0.91 0.09\nIr\n0.09 0.59 0.91\nIr\n0.41 0.41 0.41\nIr\n0.91 0.09 0.59", + "slices": "Sr Sr Sr Sr P P P P Ir Ir Ir Ir 0 4 o o o 0 4 + o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 + o + 0 8 o - + 0 8 o o + 0 10 o o o 0 10 o o + 0 6 o o + 0 9 o o o 0 9 + o o 0 11 o o o 0 5 o o o 0 5 o o + 0 7 o - o 0 7 o o o 0 3 o o o 0 3 o o + 1 6 o o o 1 6 o o + 1 3 - o o 1 3 o o o 1 9 o o o 1 4 o o o 1 4 o + o 1 7 - o o 1 7 o o o 1 2 o + o 1 2 o + + 1 11 - + o 1 11 o + o 1 10 o o o 1 10 o + o 1 5 o + o 1 8 o o o 1 8 o o + 2 9 o - - 2 9 o o - 2 11 - o - 2 11 - o o 2 8 - - o 2 8 o - o 2 7 - - - 2 3 - - o 2 3 - o o 2 5 - o o 2 5 o o o 2 6 o - o 2 6 o o o 2 4 o o - 2 4 o o o 2 10 o o o 3 5 o o o 3 5 o + o 3 10 o o o 3 10 + o o 3 8 o o o 3 6 o o o 3 6 + o o 3 7 o o - 3 7 o o o 3 9 + o - 3 9 + o o 3 4 + o o 3 11 o o o 3 11 o + o 4 11 - o o 4 9 o o o 4 10 o o o 5 8 o - o 5 10 o o o 5 11 o o o 6 9 o o - 6 10 o o o 6 8 o o o 7 8 o o + 7 9 + o o 7 11 o + o " + }, + { + "local_env": "P1\nO (1a) [Fe]O[Fe].[Li][Li].[Li].[Li]\nO (1a) [Fe]O[Fe].[Li][Li].[Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li].[Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li][Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li][Li].[Li]\nO (1a) [Li][Fe]O[Fe][Li].[Li].[Li]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2Li4O6", + "cif_symmetrized": "data_Li2FeO3\n_symmetry_space_group_name_H-M C2\n_cell_length_a 5.08\n_cell_length_b 8.77\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Li2FeO3\n_chemical_formula_sum 'Li8 Fe4 O12'\n_cell_volume 214.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.02 0.0 1.0\n Li Li1 2 0.0 0.34 0.0 1.0\n Li Li2 2 0.0 0.51 0.5 1.0\n Li Li3 2 0.0 0.67 0.0 1.0\n Fe Fe4 2 0.0 0.17 0.5 1.0\n Fe Fe5 2 0.0 0.84 0.5 1.0\n O O6 4 0.22 0.01 0.73 1.0\n O O7 4 0.23 0.18 0.28 1.0\n O O8 4 0.24 0.33 0.73 1.0\n", + "cif_p1": "data_Li2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 6.57\n_cell_angle_alpha 50.19\n_cell_angle_beta 58.97\n_cell_angle_gamma 60.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeO3\n_chemical_formula_sum 'Li4 Fe2 O6'\n_cell_volume 107.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.98 0.5 0.0 1.0\n Li Li1 1 0.49 0.51 0.5 1.0\n Li Li2 1 0.66 0.17 0.0 1.0\n Li Li3 1 0.33 0.85 1.0 1.0\n Fe Fe4 1 0.83 0.84 0.5 1.0\n Fe Fe5 1 0.16 0.17 0.5 1.0\n O O6 1 0.76 0.99 0.73 1.0\n O O7 1 0.21 0.01 0.27 1.0\n O O8 1 0.43 0.7 0.73 1.0\n O O9 1 0.92 0.67 0.27 1.0\n O O10 1 0.58 0.29 0.28 1.0\n O O11 1 0.05 0.38 0.72 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 2.8 2 92\nLi 2 4.2 1 136 3 -180\nFe 2 2.9 4 44 1 0\nFe 2 2.9 3 45 1 -180\nO 5 1.9 4 45 2 -178\nO 6 2.0 3 49 2 178\nO 5 1.9 4 45 2 2\nO 5 1.9 2 47 1 -3\nO 6 2.0 3 45 1 -7\nO 6 2.0 2 46 11 180", + "mbid": "mb-log-kvrh-04213", + "atom_sequences": "Li Li Li Li Fe Fe O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Fe Fe O O O O O O 5.07 5.07 6.57 50 58 60", + "crystal_text_llm": "5.1 5.1 6.6\n50 58 60\nLi\n0.98 0.50 0.00\nLi\n0.49 0.51 0.50\nLi\n0.66 0.17 0.00\nLi\n0.33 0.85 1.00\nFe\n0.83 0.84 0.50\nFe\n0.16 0.17 0.50\nO\n0.76 0.99 0.73\nO\n0.21 0.01 0.27\nO\n0.43 0.70 0.73\nO\n0.92 0.67 0.27\nO\n0.58 0.29 0.28\nO\n0.05 0.38 0.72", + "slices": "Li Li Li Li Fe Fe O O O O O O 0 10 o o o 0 6 o o - 0 9 o o o 0 11 + o - 0 7 + o o 0 8 + o - 1 11 o o o 1 7 o + o 1 8 o o o 1 10 o o o 1 6 o - o 1 9 o o o 2 7 o o o 2 8 o o - 2 10 o o o 2 6 o - - 2 9 o - o 2 11 + o - 3 9 - o + 3 11 o + o 3 7 o + + 3 8 o o o 3 10 o o + 3 6 o o o 4 8 o o o 4 10 o + o 4 6 o o o 4 9 o o o 4 11 + o o 4 7 + + o 5 6 - - o 5 9 - o o 5 11 o o o 5 7 o o o 5 8 o - o 5 10 o o o " + }, + { + "local_env": "C2/m\nZn (1a) [Zn]12[Zn]3[Fe]4562[Zn]1[Zn@@]15[Zn@]34[Zn]2361[Zn@]14[Zn@]52[Fe]2631[Zn]4[Zn]6[Zn]52\nFe (1c) [Zn]1234[Zn]567[Zn]89%102[Zn]2%111[Zn]1%12%133[Zn]3%1445[Zn]456[Zn]6%1578[Zn]789%11[Zn]921[Zn]%13%144([Fe]%10%12367)[Zn]5%1589\nZn (2i) [Zn]1[Zn@]23[Zn]456[Zn]781[Fe]19%104[Zn]4%1157[Zn]573[Zn@@]32[Zn]269[Zn@@]53[Zn@]37[Zn]%10%112[Zn]814[Zn]3\nZn (2i) [Zn]1[Zn@]23[Zn]4[Zn]5[Zn]671[Zn]1835[Zn]2[Zn@@]8([Zn]6)[Zn]4[Zn]71\nZn (4j) [Zn]1[Zn@@]23[Zn]451[Zn]1673[Zn@]38[Zn@@]92[Zn@@]2%10[Zn]4[Zn@]45[Zn]56%10[Fe]1392[Zn]785[Zn]4\nZn (4j) [Zn]1[Zn][Zn]234[Zn]567[Zn@@]81[Zn@]19[Zn@@]%10%11[Zn]%12%1326[Fe]261%10[Zn@]3([Zn]19%122[Zn@@]58[Zn@]471)[Zn@]%11%136", + "composition": "FeZn13", + "cif_symmetrized": "data_Zn13Fe\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.8\n_cell_length_b 7.65\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Zn13Fe\n_chemical_formula_sum 'Zn26 Fe2'\n_cell_volume 411.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 8 0.08 0.29 0.31 1.0\n Zn Zn1 8 0.18 0.18 0.8 1.0\n Zn Zn2 4 0.11 0.5 0.94 1.0\n Zn Zn3 4 0.22 0.0 0.38 1.0\n Zn Zn4 2 0.0 0.0 0.0 1.0\n Fe Fe5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zn13Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 70.63\n_cell_angle_beta 81.22\n_cell_angle_gamma 81.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn13Fe\n_chemical_formula_sum 'Zn13 Fe1'\n_cell_volume 205.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.94 0.39 0.39 1.0\n Zn Zn3 1 0.06 0.61 0.61 1.0\n Zn Zn4 1 0.38 0.78 0.78 1.0\n Zn Zn5 1 0.62 0.22 0.22 1.0\n Zn Zn6 1 0.31 0.63 0.21 1.0\n Zn Zn7 1 0.69 0.79 0.37 1.0\n Zn Zn8 1 0.69 0.37 0.79 1.0\n Zn Zn9 1 0.31 0.21 0.63 1.0\n Zn Zn10 1 0.8 0.64 0.0 1.0\n Zn Zn11 1 0.2 1.0 0.36 1.0\n Zn Zn12 1 0.2 0.36 1.0 1.0\n Zn Zn13 1 0.8 0.0 0.64 1.0\n Fe Fe0 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Zn\nZn 1 6.9\nZn 2 4.7 1 68\nZn 3 2.6 2 73 1 -180\nZn 2 2.6 1 6 3 180\nZn 3 2.7 5 36 2 93\nZn 6 2.7 2 50 4 43\nZn 2 2.7 4 36 7 173\nZn 8 2.7 3 50 5 -43\nZn 6 2.6 2 49 7 87\nZn 7 2.6 3 49 6 87\nZn 8 2.6 3 49 9 -87\nZn 9 2.6 2 49 8 -87\nFe 1 2.5 5 33 13 -97", + "mbid": "mb-log-kvrh-04223", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Fe", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Fe 5.07 6.62 6.62 70 81 81", + "crystal_text_llm": "5.1 6.6 6.6\n70 81 81\nZn\n0.00 0.00 0.00\nZn\n0.94 0.39 0.39\nZn\n0.06 0.61 0.61\nZn\n0.38 0.78 0.78\nZn\n0.62 0.22 0.22\nZn\n0.31 0.63 0.21\nZn\n0.69 0.79 0.37\nZn\n0.69 0.37 0.79\nZn\n0.31 0.21 0.63\nZn\n0.80 0.64 0.00\nZn\n0.20 1.00 0.36\nZn\n0.20 0.36 1.00\nZn\n0.80 0.00 0.64\nFe\n0.50 0.00 0.00", + "slices": "Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Fe 0 9 - - o 0 6 - - o 0 13 - o o 0 13 o o o 0 12 - o - 0 7 - o - 0 4 - o o 0 3 o - - 0 10 o - o 0 5 o - o 0 8 o o - 0 11 o o - 1 4 o o o 1 12 o o o 1 7 o o o 1 9 o o o 1 6 o o o 1 11 + o - 1 10 + - o 1 8 + o o 1 5 + o o 1 2 + o o 2 7 - o o 2 6 - o o 2 12 - + o 2 9 - o + 2 8 o o o 2 11 o o o 2 10 o o o 2 5 o o o 2 3 o o o 3 5 o o + 3 11 o o o 3 9 - o + 3 9 o o + 3 8 o + o 3 10 o o o 3 12 - + o 3 12 o + o 3 7 o o o 3 6 o o o 3 13 o + + 4 13 o o o 4 8 o o o 4 10 o - o 4 10 + - o 4 11 o o - 4 11 + o - 4 5 o o o 4 12 o o o 4 6 o - o 4 9 o o o 4 7 o o - 5 11 o o - 5 9 - o o 5 9 o o o 5 10 o o o 5 13 o + o 5 6 o o o 6 13 o + o 6 10 o o o 6 10 + o o 6 9 o o o 6 12 o + o 7 8 o o o 7 13 o o + 7 11 o o o 7 11 + o o 7 12 o o o 7 9 o o + 8 10 o - o 8 12 - o o 8 12 o o o 8 11 o o o 8 13 o o + 9 13 o + o 9 11 + o - 9 12 o + - 10 12 - + o 10 13 o + o 10 11 o + - 11 13 o o + 12 13 o o + " + }, + { + "local_env": "P6_3/mmc\nAu (2a) [S][Au][S].[Au].[Au].[Au].[Au].[Au].[Au]\nV (2c) [S][V]([S])([S])([S])([S])[S]\nS (4e) [Au]S12[V]3[V]1[V]23", + "composition": "Au2S4V2", + "cif_symmetrized": "data_VAuS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 15.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VAuS2\n_chemical_formula_sum 'V2 Au2 S4'\n_cell_volume 136.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.33 0.67 0.25 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n S S2 4 0.0 0.0 0.16 1.0\n", + "cif_p1": "data_VAuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 15.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAuS2\n_chemical_formula_sum 'V2 Au2 S4'\n_cell_volume 136.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V4 1 0.33 0.67 0.25 1.0\n V V5 1 0.67 0.33 0.75 1.0\n Au Au6 1 0.0 0.0 0.0 1.0\n Au Au7 1 0.0 0.0 0.5 1.0\n S S0 1 0.0 0.0 0.34 1.0\n S S1 1 0.0 0.0 0.84 1.0\n S S2 1 0.0 0.0 0.16 1.0\n S S3 1 0.0 0.0 0.66 1.0\n", + "zmatrix": "V\nV 1 7.8\nAu 1 4.2 2 145\nAu 1 4.2 2 22 3 48\nS 1 2.3 4 26 3 0\nS 2 2.3 4 101 5 180\nS 1 2.3 3 26 5 0\nS 2 2.3 4 26 6 0", + "mbid": "mb-log-kvrh-04234", + "atom_sequences": "V V Au Au S S S S", + "atom_sequences_plusplus": "V V Au Au S S S S 3.23 3.23 15.19 90 90 120", + "crystal_text_llm": "3.2 3.2 15.2\n90 90 120\nV\n0.33 0.67 0.25\nV\n0.67 0.33 0.75\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nS\n0.00 0.00 0.34\nS\n0.00 0.00 0.84\nS\n0.00 0.00 0.16\nS\n0.00 0.00 0.66", + "slices": "V V Au Au S S S S 0 6 o + o 0 6 o o o 0 6 + + o 0 4 o + o 0 4 o o o 0 4 + + o 1 7 o o o 1 7 + o o 1 7 + + o 1 5 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 6 o o o 3 4 o o o 3 7 o o o " + }, + { + "local_env": "P6_3/mmc\nZn (2a) [Mg]1[Zn@]23[Zn]456[Zn]7892[Zn]2%1034[Zn]31([Mg]5)([Mg]6)[Zn]2([Zn@@]%103[Mg]7)([Mg]8)[Mg]9\nMg (4f) [Mg]1[Zn@@]23[Zn@]41[Zn]3[Zn]1[Zn]356[Zn]7([Zn]2[Zn@@]27[Zn@@]7([Zn]4[Zn@@]47[Zn@]16[Mg]4)[Mg]2)([Mg]3)[Mg]5\nZn (6h) [Mg]1[Zn]2345[Mg][Zn]6781[Zn]19%105[Zn]2[Zn]249([Zn]31)[Mg][Zn]8%10([Mg]6)([Mg]7)[Mg]2", + "composition": "Mg4Zn8", + "cif_symmetrized": "data_MgZn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MgZn2\n_chemical_formula_sum 'Mg4 Zn8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.06 1.0\n Zn Zn1 6 0.17 0.34 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MgZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn2\n_chemical_formula_sum 'Mg4 Zn8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.06 1.0\n Mg Mg1 1 0.67 0.33 0.56 1.0\n Mg Mg2 1 0.67 0.33 0.94 1.0\n Mg Mg3 1 0.33 0.67 0.44 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.17 0.34 0.75 1.0\n Zn Zn7 1 0.83 0.17 0.25 1.0\n Zn Zn8 1 0.34 0.17 0.25 1.0\n Zn Zn9 1 0.66 0.83 0.75 1.0\n Zn Zn10 1 0.17 0.83 0.75 1.0\n Zn Zn11 1 0.83 0.66 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.2\nMg 2 3.2 1 144\nMg 1 3.2 2 36 3 0\nZn 1 3.1 4 100 2 60\nZn 2 3.1 4 59 5 -57\nZn 6 2.6 4 64 3 34\nZn 2 3.0 5 53 6 148\nZn 8 2.6 5 30 6 -23\nZn 7 2.6 4 65 3 41\nZn 10 2.6 7 60 4 74\nZn 9 2.6 8 60 2 74", + "mbid": "mb-log-kvrh-04246", + "atom_sequences": "Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn 5.25 5.25 8.45 90 90 120", + "crystal_text_llm": "5.3 5.3 8.4\n90 90 119\nMg\n0.33 0.67 0.06\nMg\n0.67 0.33 0.56\nMg\n0.67 0.33 0.94\nMg\n0.33 0.67 0.44\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.17 0.34 0.75\nZn\n0.83 0.17 0.25\nZn\n0.34 0.17 0.25\nZn\n0.66 0.83 0.75\nZn\n0.17 0.83 0.75\nZn\n0.83 0.66 0.25", + "slices": "Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn Zn Zn 0 2 - o - 0 2 o o - 0 2 o + - 0 11 - o o 0 11 o o o 0 7 - o o 0 7 o + o 0 4 o + o 0 4 o o o 0 4 + + o 0 10 o o - 0 8 o + o 0 8 o o o 0 6 o o - 0 9 o o - 0 3 o o o 1 8 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 10 o - o 1 10 + o o 1 11 o o o 1 3 o o o 1 3 o - o 1 3 + o o 1 9 o o o 1 9 o - o 1 6 o o o 1 6 + o o 1 7 o o o 1 2 o o o 2 10 o - o 2 10 + o o 2 8 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 9 o o o 2 9 o - o 2 6 o o o 2 6 + o o 2 11 o o + 2 7 o o + 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o + o 3 8 o + o 3 8 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 10 o o o 3 6 o o o 3 9 o o o 4 9 - - - 4 11 - - o 4 7 - o o 4 10 o - - 4 6 o o - 4 8 o o o 5 11 - - o 5 9 - - o 5 7 - o o 5 10 o - o 5 8 o o o 5 6 o o o 6 9 - - o 6 9 o o o 6 10 o o o 6 10 o - o 7 11 o o o 7 11 o - o 7 8 o o o 7 8 + o o 8 11 - - o 8 11 o o o 9 10 o o o 9 10 + o o " + }, + { + "local_env": "Pm-3m\nHo (1a) [Ho]1[Tl]2[Ho][Tl]1[Ho@]13[Tl]4[Ho@]56[Tl]7[Ho]2[Tl]2[Ho]87([Tl]1[Ho@]42[Tl]68)[Tl]35\nTl (1b) [Ho]12[Ho]3[Tl]4[Ho]563[Ho]374[Ho]489%10[Tl]1[Ho]1%11%124[Tl]2[Ho]21([Tl]5[Ho]682([Tl]9%11)[Tl]7%10)[Tl]3%12", + "composition": "HoTl", + "cif_symmetrized": "data_HoTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HoTl\n_chemical_formula_sum 'Ho1 Tl1'\n_cell_volume 54.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HoTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoTl\n_chemical_formula_sum 'Ho1 Tl1'\n_cell_volume 54.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ho\nTl 1 3.3", + "mbid": "mb-log-kvrh-04253", + "atom_sequences": "Ho Tl", + "atom_sequences_plusplus": "Ho Tl 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nHo\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Ho Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnma\nSi (4c) [Si]1[Ir@]23[Ir@]45[Si]6783[Ir@]1([Si]4)[Ir@]17[Ir@@]26[Ir@@]581\nIr (4c) [Si]1[Ir]2[Si]3[Ir]4561[Si]2[Ir]1[Si@@]6([Ir]31)[Ir]([Si]4)[Si]5", + "composition": "Ir4Si4", + "cif_symmetrized": "data_SiIr\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.6\n_cell_length_b 3.23\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiIr\n_chemical_formula_sum 'Si4 Ir4'\n_cell_volume 115.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.18 0.25 0.44 1.0\n Ir Ir1 4 0.0 0.25 0.79 1.0\n", + "cif_p1": "data_SiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 5.6\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiIr\n_chemical_formula_sum 'Si4 Ir4'\n_cell_volume 115.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.68 0.94 1.0\n Si Si1 1 0.75 0.32 0.06 1.0\n Si Si2 1 0.25 0.18 0.56 1.0\n Si Si3 1 0.75 0.82 0.44 1.0\n Ir Ir4 1 0.25 0.5 0.29 1.0\n Ir Ir5 1 0.75 0.5 0.71 1.0\n Ir Ir6 1 0.25 0.0 0.21 1.0\n Ir Ir7 1 0.75 1.0 0.79 1.0\n", + "zmatrix": "Si\nSi 1 6.2\nSi 2 3.7 1 33\nSi 1 3.7 2 33 3 -180\nIr 2 2.4 3 42 4 -47\nIr 1 2.4 4 42 3 47\nIr 3 2.5 2 45 5 116\nIr 4 2.5 1 45 6 -116", + "mbid": "mb-log-kvrh-04267", + "atom_sequences": "Si Si Si Si Ir Ir Ir Ir", + "atom_sequences_plusplus": "Si Si Si Si Ir Ir Ir Ir 3.23 5.6 6.37 90 90 90", + "crystal_text_llm": "3.2 5.6 6.4\n90 90 90\nSi\n0.25 0.68 0.94\nSi\n0.75 0.32 0.06\nSi\n0.25 0.18 0.56\nSi\n0.75 0.82 0.44\nIr\n0.25 0.50 0.29\nIr\n0.75 0.50 0.71\nIr\n0.25 0.00 0.21\nIr\n0.75 1.00 0.79", + "slices": "Si Si Si Si Ir Ir Ir Ir 0 5 - o o 0 5 o o o 0 1 - o + 0 1 o o + 0 7 - o o 0 7 o o o 0 4 o o + 0 6 o + + 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 7 o - - 1 5 o o - 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 - o o 2 5 o o o 2 6 o o o 2 4 o o o 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Pr]2[Pr]345[Pr@@]61[Pr@]12[Mg][Pr]271[Pr]186([Pr@@]5([Mg]3)[Pr]7([Mg]4)([Mg]1)[Mg]8)[Mg]2\nPr (1b) [Pr][Mg][Pr][Mg][Pr]12[Mg][Pr][Mg][Pr]([Mg]1)([Mg]2)([Mg][Pr])[Mg][Pr]", + "composition": "MgPr", + "cif_symmetrized": "data_PrMg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrMg\n_chemical_formula_sum 'Pr1 Mg1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrMg\n_chemical_formula_sum 'Pr1 Mg1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nMg 1 3.4", + "mbid": "mb-log-kvrh-04270", + "atom_sequences": "Pr Mg", + "atom_sequences_plusplus": "Pr Mg 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nPr\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Pr Mg 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nZr (1a) [Cd@@]123[Cd@]45[Cd]673[Zr]389%10[Cd]%11%122[Cd@@]21[Cd@@]14[Cd]453[Cd@]37[Cd]69%12[Cd@]5%11[Cd]821[Cd]%10435\nCd (3c) [Zr@@]123[Cd@]45[Cd@]61[Zr]178[Cd@]92[Cd]2%103[Zr]3%115[Cd@@]54[Cd]461[Cd]18%10%11[Cd]679[Cd@]23[Zr]5416", + "composition": "Cd3Zr", + "cif_symmetrized": "data_ZrCd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrCd3\n_chemical_formula_sum 'Zr1 Cd3'\n_cell_volume 87.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ZrCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCd3\n_chemical_formula_sum 'Zr1 Cd3'\n_cell_volume 87.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.0 0.5 1.0\n Cd Cd2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Zr\nCd 1 3.1\nCd 1 3.1 2 60\nCd 3 3.1 2 60 1 71", + "mbid": "mb-log-kvrh-04287", + "atom_sequences": "Zr Cd Cd Cd", + "atom_sequences_plusplus": "Zr Cd Cd Cd 4.43 4.43 4.43 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nZr\n0.00 0.00 0.00\nCd\n0.50 0.00 0.50\nCd\n0.50 0.50 0.00\nCd\n0.00 0.50 0.50", + "slices": "Zr Cd Cd Cd 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o " + }, + { + "local_env": "Pm-3m\nCe (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ce]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt]1234[Ce]567[Pt]89%102[Pt]235[Pt]359[Pt@@]91[Ce]1%114[Pt@]46[Pt]678[Ce]7%1025[Ce]2391[Pt@@]%114[Pt@@]672", + "composition": "CePt3", + "cif_symmetrized": "data_CePt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CePt3\n_chemical_formula_sum 'Ce1 Pt3'\n_cell_volume 72.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CePt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CePt3\n_chemical_formula_sum 'Ce1 Pt3'\n_cell_volume 72.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ce\nPt 1 3.0\nPt 1 3.0 2 60\nPt 1 3.0 2 60 3 71", + "mbid": "mb-log-kvrh-04288", + "atom_sequences": "Ce Pt Pt Pt", + "atom_sequences_plusplus": "Ce Pt Pt Pt 4.17 4.17 4.17 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nCe\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Ce Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P6_3/mmc\nP (2a) [Zr]1[Zr]2[Zr]3P452[Zr]1[Zr]4[Zr]35\nP (2d) [Zr]12[Zr@]34[Zr@@]51P164[Zr@@]42[Zr@@]31[Zr@@]564\nZr (4f) [P][Zr]([P])([P])([P])([P])[P]", + "composition": "P4Zr4", + "cif_symmetrized": "data_ZrP\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrP\n_chemical_formula_sum 'Zr4 P4'\n_cell_volume 150.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.33 0.67 0.38 1.0\n P P1 2 0.0 0.0 0.0 1.0\n P P2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_ZrP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrP\n_chemical_formula_sum 'Zr4 P4'\n_cell_volume 150.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.38 1.0\n Zr Zr5 1 0.67 0.33 0.88 1.0\n Zr Zr6 1 0.67 0.33 0.62 1.0\n Zr Zr7 1 0.33 0.67 0.12 1.0\n P P0 1 0.67 0.33 0.25 1.0\n P P1 1 0.33 0.67 0.75 1.0\n P P2 1 0.0 0.0 0.5 1.0\n P P3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 6.7\nZr 2 3.4 1 19\nZr 1 3.4 3 144 2 180\nP 1 2.7 4 52 3 0\nP 2 2.7 3 52 1 0\nP 1 2.6 3 46 5 90\nP 4 2.6 5 92 1 -134", + "mbid": "mb-log-kvrh-04294", + "atom_sequences": "Zr Zr Zr Zr P P P P", + "atom_sequences_plusplus": "Zr Zr Zr Zr P P P P 3.71 3.71 12.63 90 90 120", + "crystal_text_llm": "3.7 3.7 12.6\n90 90 119\nZr\n0.33 0.67 0.38\nZr\n0.67 0.33 0.88\nZr\n0.67 0.33 0.62\nZr\n0.33 0.67 0.12\nP\n0.67 0.33 0.25\nP\n0.33 0.67 0.75\nP\n0.00 0.00 0.50\nP\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Zr P P P P 0 4 - o o 0 4 o o o 0 4 o + o 0 6 o + o 0 6 o o o 0 6 + + o 1 7 o o + 1 7 + o + 1 7 + + + 1 5 o o o 1 5 o - o 1 5 + o o 2 6 o o o 2 6 + o o 2 6 + + o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 4 o o o 3 4 o + o 3 7 o + o 3 7 o o o 3 7 + + o " + }, + { + "local_env": "Pm-3m\nDy (1a) [Dy]1[Tl]2[Dy][Tl]1[Dy@]13[Tl]4[Dy@]56[Tl]7[Dy]2[Tl]2[Dy]87([Tl]1[Dy@]42[Tl]68)[Tl]35\nTl (1b) [Dy]1[Tl]2[Dy]3456[Dy]7892[Dy@]21[Tl]1[Dy]%10%112[Tl]8[Dy]289%10[Tl]5[Dy]5962[Tl]4[Dy]1%115([Tl]37)[Tl]89", + "composition": "DyTl", + "cif_symmetrized": "data_DyTl\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyTl\n_chemical_formula_sum 'Dy1 Tl1'\n_cell_volume 54.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_DyTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyTl\n_chemical_formula_sum 'Dy1 Tl1'\n_cell_volume 54.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Dy\nTl 1 3.3", + "mbid": "mb-log-kvrh-04304", + "atom_sequences": "Dy Tl", + "atom_sequences_plusplus": "Dy Tl 3.8 3.8 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nDy\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", + "slices": "Dy Tl 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nEu (1a) [Hg]12[Eu@]34[Hg]5[Eu@]67[Hg@]84[Eu@@]41[Hg@]16[Eu]69%108[Hg@]83[Eu@]32[Hg@]46[Eu@@]21[Hg@]93[Eu@]58[Hg@@]7%102\nHg (1b) [Hg]123[Eu]4567[Eu]89%103[Hg]35[Eu]5%11%126[Hg]64[Eu]4%131[Eu]1%14%152[Hg]2785[Eu]576%13[Hg]41[Eu]1%1525[Hg]9%14[Eu]%103%11[Hg]%1271", + "composition": "EuHg", + "cif_symmetrized": "data_EuHg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuHg\n_chemical_formula_sum 'Eu1 Hg1'\n_cell_volume 59.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_EuHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuHg\n_chemical_formula_sum 'Eu1 Hg1'\n_cell_volume 59.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Eu\nHg 1 3.4", + "mbid": "mb-log-kvrh-04306", + "atom_sequences": "Eu Hg", + "atom_sequences_plusplus": "Eu Hg 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nEu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50", + "slices": "Eu Hg 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nBa (1a) [Ba]1[As][Ba][As]1.[Ba]1[As][Ba][As]1.[As][Ba][As].[As].[As]\nMn (2d) [As]12[Mn]3[Mn]456782[Mn]1[As]5[Mn]7[As]6[Mn]8[As]34\nAs (2e) [Mn]1[Mn]2[Mn]3[Mn]1[As]23", + "composition": "As2BaMn2", + "cif_symmetrized": "data_Ba(MnAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 13.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(MnAs)2\n_chemical_formula_sum 'Ba2 Mn4 As4'\n_cell_volume 207.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.36 1.0\n", + "cif_p1": "data_Ba(MnAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.31\n_cell_angle_alpha 105.51\n_cell_angle_beta 105.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MnAs)2\n_chemical_formula_sum 'Ba1 Mn2 As2'\n_cell_volume 103.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Mn Mn0 1 0.25 0.75 0.5 1.0\n Mn Mn1 1 0.75 0.25 0.5 1.0\n As As2 1 0.64 0.64 0.29 1.0\n As As3 1 0.36 0.36 0.71 1.0\n", + "zmatrix": "Ba\nMn 1 3.9\nMn 2 2.8 1 69\nAs 2 2.4 3 55 1 -66\nAs 3 2.4 2 55 4 -180", + "mbid": "mb-log-kvrh-04316", + "atom_sequences": "Ba Mn Mn As As", + "atom_sequences_plusplus": "Ba Mn Mn As As 3.91 3.91 7.31 105 105 90", + "crystal_text_llm": "3.9 3.9 7.3\n105 105 89\nBa\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nAs\n0.64 0.64 0.29\nAs\n0.36 0.36 0.71", + "slices": "Ba Mn Mn As As 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "R-3\nRh (1a) F[Rh](F)(F)(F)(F)F\nHg (1b) [F].[F].[F].[F].[F].[F].[Hg]\nF (6f) F[Rh].[Hg]", + "composition": "F6HgRh", + "cif_symmetrized": "data_HgRhF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 14.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural HgRhF6\n_chemical_formula_sum 'Hg3 Rh3 F18'\n_cell_volume 360.1\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 3 -0.0 0.0 0.5 1.0\n Rh Rh1 3 0.0 0.0 0.0 1.0\n F F2 18 0.02 0.31 0.92 1.0\n", + "cif_p1": "data_HgRhF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 54.07\n_cell_angle_beta 54.07\n_cell_angle_gamma 54.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhF6\n_chemical_formula_sum 'Hg1 Rh1 F6'\n_cell_volume 120.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg7 1 0.5 0.5 0.5 1.0\n Rh Rh6 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.06 0.79 1.0\n F F1 1 0.06 0.79 0.38 1.0\n F F2 1 0.21 0.62 0.94 1.0\n F F3 1 0.94 0.21 0.62 1.0\n F F4 1 0.62 0.94 0.21 1.0\n F F5 1 0.79 0.38 0.06 1.0\n", + "zmatrix": "Hg\nRh 1 7.4\nF 1 2.3 2 55\nF 1 2.3 3 91 2 45\nF 1 2.3 3 89 4 89\nF 1 2.3 3 89 5 91\nF 1 2.3 4 89 5 -91\nF 1 2.3 7 89 6 -89", + "mbid": "mb-log-kvrh-04325", + "atom_sequences": "Hg Rh F F F F F F", + "atom_sequences_plusplus": "Hg Rh F F F F F F 5.82 5.82 5.82 54 54 54", + "crystal_text_llm": "5.8 5.8 5.8\n54 54 54\nHg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nF\n0.38 0.06 0.79\nF\n0.06 0.79 0.38\nF\n0.21 0.62 0.94\nF\n0.94 0.21 0.62\nF\n0.62 0.94 0.21\nF\n0.79 0.38 0.06", + "slices": "Hg Rh F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 3 o - o 1 7 - o o 1 4 o - - 1 5 - o - 1 2 o o - " + }, + { + "local_env": "Ibam\nPt (2a) [Pt]1[Sb]2[Pt]345[Pt]6782[Pt]1([Pt][Sb]58)([Sb]6[Pt]4)[Sb]7[Pt]3\nSb (4j) [Pt]1[Sb][Pt][Pt@]23[Pt@]4([Pt][Sb]1)[Sb]2[Pt][Pt]34\nPt (4j) [Sb][Pt]1234[Pt][Sb]5[Pt@@]64[Sb]3[Pt][Sb]1[Pt][Sb]2[Pt]56", + "composition": "Pt6Sb4", + "cif_symmetrized": "data_Sb2Pt3\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 6.59\n_cell_length_b 11.1\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Sb2Pt3\n_chemical_formula_sum 'Sb8 Pt12'\n_cell_volume 395.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 8 0.24 0.16 0.5 1.0\n Pt Pt1 8 0.13 0.61 0.0 1.0\n Pt Pt2 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sb2Pt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 6.59\n_cell_length_c 7.0\n_cell_angle_alpha 118.08\n_cell_angle_beta 112.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2Pt3\n_chemical_formula_sum 'Sb4 Pt6'\n_cell_volume 197.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.34 0.6 0.69 1.0\n Sb Sb1 1 0.66 0.4 0.31 1.0\n Sb Sb2 1 0.16 0.92 0.31 1.0\n Sb Sb3 1 0.84 0.08 0.69 1.0\n Pt Pt4 1 0.89 0.52 0.78 1.0\n Pt Pt5 1 0.11 0.48 0.22 1.0\n Pt Pt6 1 0.39 0.26 0.78 1.0\n Pt Pt7 1 0.61 0.74 0.22 1.0\n Pt Pt8 1 0.75 0.0 0.0 1.0\n Pt Pt9 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Sb\nSb 1 3.4\nSb 1 3.9 2 73\nSb 2 3.9 1 73 3 180\nPt 4 2.6 2 44 1 -56\nPt 3 2.6 1 44 2 56\nPt 1 2.6 4 40 5 -144\nPt 2 2.6 3 40 6 144\nPt 2 2.7 4 81 8 150\nPt 2 2.7 9 60 6 24", + "mbid": "mb-log-kvrh-04336", + "atom_sequences": "Sb Sb Sb Sb Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Sb Sb Sb Sb Pt Pt Pt Pt Pt Pt 5.41 6.59 7.0 118 112 90", + "crystal_text_llm": "5.4 6.6 7.0\n118 112 89\nSb\n0.34 0.60 0.69\nSb\n0.66 0.40 0.31\nSb\n0.16 0.92 0.31\nSb\n0.84 0.08 0.69\nPt\n0.89 0.52 0.78\nPt\n0.11 0.48 0.22\nPt\n0.39 0.26 0.78\nPt\n0.61 0.74 0.22\nPt\n0.75 0.00 0.00\nPt\n0.25 0.00 0.00", + "slices": "Sb Sb Sb Sb Pt Pt Pt Pt Pt Pt 0 5 o o o 0 4 - o o 0 4 o o o 0 9 o + + 0 6 o o o 0 8 o + + 0 7 o o + 1 9 o o o 1 6 o o - 1 7 o o o 1 5 o o o 1 5 + o o 1 8 o o o 1 4 o o o 2 4 - o - 2 7 - o o 2 7 o o o 2 8 - + o 2 5 o o o 2 9 o + o 2 6 o + o 3 7 o - o 3 8 o o + 3 4 o o o 3 6 o o o 3 6 + o o 3 9 + o + 3 5 + o + 4 6 o o o 4 6 + o o 4 8 o + + 4 5 + o + 4 9 + + + 5 8 - o o 5 7 - o o 5 7 o o o 5 9 o o o 6 9 o o + 6 8 o o + 6 7 o o + 7 9 o + o 7 8 o + o 8 9 o o o 8 9 + o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Ag]2345[Ag@]67[Ag@]84[Ag]49%10[Ag@]%113[Ag@]32[Ag]2%1256[Ag@@]57[Ag@@]67[Ag]%13%14%151[Ag@@]16[Ag]64%15([Ag@@]%13([Ag@@]4%14[Ag@@]32[Ag]%12574)[Ag@@]9%116)[Ag@]8%101\nAg (2c) [Sr]1[Ag@]23[Sr][Ag@@]45[Sr][Ag@@]61[Ag@@]17[Ag@@]83[Ag]391([Ag@@]12[Ag@@]63[Ag@@]491)[Ag@@]578\nAg (3g) [Sr]1[Ag]2345[Ag]671([Sr]2)[Ag]1285[Ag]54[Ag]3[Ag]3425[Ag]28([Ag]6[Ag]712)([Sr]3)[Sr]4", + "composition": "Ag5Sr", + "cif_symmetrized": "data_SrAg5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrAg5\n_chemical_formula_sum 'Sr1 Ag5'\n_cell_volume 135.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 3 0.0 0.5 0.5 1.0\n Ag Ag2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrAg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg5\n_chemical_formula_sum 'Sr1 Ag5'\n_cell_volume 135.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.33 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.5 1.0\n Ag Ag4 1 0.0 0.5 0.5 1.0\n Ag Ag5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Sr\nAg 1 3.3\nAg 2 2.9 1 73\nAg 2 2.9 3 60 1 80\nAg 4 2.9 1 67 2 152\nAg 4 2.9 5 60 1 66", + "mbid": "mb-log-kvrh-04340", + "atom_sequences": "Sr Ag Ag Ag Ag Ag", + "atom_sequences_plusplus": "Sr Ag Ag Ag Ag Ag 5.77 5.77 4.69 90 90 120", + "crystal_text_llm": "5.8 5.8 4.7\n90 90 119\nSr\n0.00 0.00 0.00\nAg\n0.67 0.33 0.00\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.50\nAg\n0.00 0.50 0.50\nAg\n0.33 0.67 0.00", + "slices": "Sr Ag Ag Ag Ag Ag 0 3 - - - 0 3 - - o 0 3 o o - 0 3 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 o o - 0 4 o o o 0 4 o - - 0 4 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 - - o 0 1 o o o 1 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 + o o 1 2 o o - 1 2 o o o 1 4 + o - 1 4 + o o 2 4 o - o 2 4 + o o 2 3 o o o 2 3 o - o 2 5 o - o 2 5 o - + 3 5 o o o 3 5 o o + 3 4 o o o 3 4 + o o 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Pnma\nS (4c) S1[Th@]23S[Th@]45[S]673[Th]31(S[Th@@]7(S5)S[Th@@]6(S2)S3)S4\nS (4c) S1[Th]234S[Th]561S14[Th]4(S2)(S6)S[Th]1(S3)(S5)S4\nTh (4c) [S][Th]([S])([S])([S])([S])[S].[S].[S].[S]", + "composition": "S8Th4", + "cif_symmetrized": "data_ThS2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.28\n_cell_length_b 4.3\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ThS2\n_chemical_formula_sum 'Th4 S8'\n_cell_volume 270.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.25 0.75 0.38 1.0\n S S1 4 0.03 0.75 0.66 1.0\n S S2 4 0.14 0.75 0.07 1.0\n", + "cif_p1": "data_ThS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 7.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThS2\n_chemical_formula_sum 'Th4 S8'\n_cell_volume 270.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th8 1 0.75 0.75 0.88 1.0\n Th Th9 1 0.25 0.25 0.12 1.0\n Th Th10 1 0.75 0.25 0.62 1.0\n Th Th11 1 0.25 0.75 0.38 1.0\n S S0 1 0.75 0.14 0.93 1.0\n S S1 1 0.25 0.86 0.07 1.0\n S S2 1 0.75 0.64 0.57 1.0\n S S3 1 0.25 0.36 0.43 1.0\n S S4 1 0.75 0.03 0.34 1.0\n S S5 1 0.25 0.97 0.66 1.0\n S S6 1 0.75 0.53 0.16 1.0\n S S7 1 0.25 0.47 0.84 1.0\n", + "zmatrix": "Th\nTh 1 7.9\nTh 1 4.3 2 33\nTh 2 4.3 3 61 1 0\nS 3 2.8 1 74 4 -150\nS 4 2.8 2 74 3 150\nS 4 2.8 1 31 3 -40\nS 3 2.8 2 31 4 40\nS 3 2.9 2 42 8 158\nS 4 2.9 1 42 7 -158\nS 2 3.0 4 50 6 71\nS 1 3.0 3 50 5 -71", + "mbid": "mb-log-kvrh-04341", + "atom_sequences": "Th Th Th Th S S S S S S S S", + "atom_sequences_plusplus": "Th Th Th Th S S S S S S S S 4.3 7.28 8.65 90 90 90", + "crystal_text_llm": "4.3 7.3 8.7\n90 90 90\nTh\n0.75 0.75 0.88\nTh\n0.25 0.25 0.12\nTh\n0.75 0.25 0.62\nTh\n0.25 0.75 0.38\nS\n0.75 0.14 0.93\nS\n0.25 0.86 0.07\nS\n0.75 0.64 0.57\nS\n0.25 0.36 0.43\nS\n0.75 0.03 0.34\nS\n0.25 0.97 0.66\nS\n0.75 0.53 0.16\nS\n0.25 0.47 0.84", + "slices": "Th Th Th Th S S S S S S S S 0 11 o o o 0 11 + o o 0 9 o o o 0 9 + o o 0 5 o o + 0 5 + o + 0 6 o o o 0 10 o o + 0 4 o + o 1 4 - o - 1 4 o o - 1 8 - o o 1 8 o o o 1 10 - o o 1 10 o o o 1 5 o - o 1 11 o o - 1 7 o o o 2 9 o - o 2 9 + - o 2 7 o o o 2 7 + o o 2 11 o o o 2 11 + o o 2 8 o o o 2 4 o o o 2 6 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 8 - + o 3 8 o + o 3 7 o o o 3 5 o o o 3 9 o o o 4 9 o - o 4 9 + - o 4 5 o - + 4 5 + - + 4 11 o o o 4 11 + o o 4 10 o o + 4 8 o o + 5 10 - o o 5 10 o o o 5 8 - + o 5 8 o + o 5 11 o o - 5 9 o o - 6 7 o o o 6 7 + o o 6 11 o o o 6 11 + o o 6 9 o o o 6 9 + o o 6 8 o + o 6 10 o o o 7 8 - o o 7 8 o o o 7 10 - o o 7 10 o o o 7 9 o - o 7 11 o o o 8 9 o - o 8 9 + - o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "Cmcm\nCu (2b) [As]1[Cu][Cu]21[As][Cu]2.[Na][Na].[Na][Na]\nAs (2c) [Na][As]1[Cu][Cu]1.[Na][Na].[Na][Na].[Na][Na].[Na]\nNa (4g) [Na][As]1[Cu][Cu]1.[Na][As]([Cu]=[Cu][As]([Na])[Na])[Na].[Na][As]", + "composition": "As2Cu2Na4", + "cif_symmetrized": "data_Na2CuAs\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 8.88\n_cell_length_b 7.18\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Na2CuAs\n_chemical_formula_sum 'Na8 Cu4 As4'\n_cell_volume 339.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.18 0.15 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n As As2 4 0.0 0.23 0.25 1.0\n", + "cif_p1": "data_Na2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 102.09\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuAs\n_chemical_formula_sum 'Na4 Cu2 As2'\n_cell_volume 169.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.03 0.68 1.0\n Na Na1 1 0.75 0.97 0.32 1.0\n Na Na2 1 0.75 0.32 0.97 1.0\n Na Na3 1 0.25 0.68 0.03 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n As As6 1 0.25 0.23 0.23 1.0\n As As7 1 0.75 0.77 0.77 1.0\n", + "zmatrix": "Na\nNa 1 6.7\nNa 1 3.4 2 60\nNa 2 3.4 1 60 3 180\nCu 1 3.3 2 0 3 -15\nCu 5 2.7 4 67 1 -42\nAs 6 2.4 5 56 1 -70\nAs 5 2.4 2 61 3 20", + "mbid": "mb-log-kvrh-04342", + "atom_sequences": "Na Na Na Na Cu Cu As As", + "atom_sequences_plusplus": "Na Na Na Na Cu Cu As As 5.32 5.71 5.71 102 90 90", + "crystal_text_llm": "5.3 5.7 5.7\n102 90 90\nNa\n0.25 0.03 0.68\nNa\n0.75 0.97 0.32\nNa\n0.75 0.32 0.97\nNa\n0.25 0.68 0.03\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nAs\n0.25 0.23 0.23\nAs\n0.75 0.77 0.77", + "slices": "Na Na Na Na Cu Cu As As 0 5 o - o 0 5 o o o 0 1 - - o 0 1 o - o 0 7 - - o 0 7 o - o 0 2 - o o 0 2 o o o 0 4 o - o 0 4 o o o 0 3 o - + 0 6 o o o 0 6 o o + 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 1 6 o + o 1 6 + + o 1 7 o o - 1 7 o o o 1 5 + o o 1 5 + + o 1 2 o + - 2 6 o o + 2 6 + o + 2 3 o o + 2 3 + o + 2 4 o o o 2 4 o o + 2 7 o - o 2 7 o o o 2 5 + o o 2 5 + o + 3 5 o o - 3 5 o o o 3 7 - o - 3 7 o o - 3 4 o o - 3 4 o o o 3 6 o o o 3 6 o + o 4 6 o o o 4 5 o o o 4 5 + o o 4 7 o o o 5 7 - o o 5 6 o o o " + }, + { + "local_env": "Cmcm\nCu (2b) [As]1[Cu][Cu]21[As][Cu]2\nAs (2c) [As]1[Cu][Cu]1\nK (4g) [K][As]1[Cu][Cu]1.[K][As]([K])[K].[K][As][Cu][Cu]([As][K])[K].[K]", + "composition": "As2Cu2K4", + "cif_symmetrized": "data_K2CuAs\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.11\n_cell_length_b 7.61\n_cell_length_c 5.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural K2CuAs\n_chemical_formula_sum 'K8 Cu4 As4'\n_cell_volume 456.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.17 0.15 0.75 1.0\n Cu Cu1 4 0.0 0.5 0.0 1.0\n As As2 4 0.0 0.26 0.25 1.0\n", + "cif_p1": "data_K2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 6.33\n_cell_length_c 6.33\n_cell_angle_alpha 106.06\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuAs\n_chemical_formula_sum 'K4 Cu2 As2'\n_cell_volume 228.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.02 0.68 1.0\n K K1 1 0.75 0.98 0.32 1.0\n K K2 1 0.75 0.32 0.98 1.0\n K K3 1 0.25 0.68 0.02 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n As As6 1 0.25 0.26 0.26 1.0\n As As7 1 0.75 0.74 0.74 1.0\n", + "zmatrix": "K\nK 1 7.7\nK 1 3.7 2 61\nK 2 3.7 1 61 3 180\nCu 3 3.8 4 0 1 161\nCu 5 3.0 4 67 1 -41\nAs 5 2.4 6 51 1 71\nAs 5 2.4 2 62 3 16", + "mbid": "mb-log-kvrh-04343", + "atom_sequences": "K K K K Cu Cu As As", + "atom_sequences_plusplus": "K K K K Cu Cu As As 5.93 6.33 6.33 106 90 90", + "crystal_text_llm": "5.9 6.3 6.3\n106 90 90\nK\n0.25 0.02 0.68\nK\n0.75 0.98 0.32\nK\n0.75 0.32 0.98\nK\n0.25 0.68 0.02\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nAs\n0.25 0.26 0.26\nAs\n0.75 0.74 0.74", + "slices": "K K K K Cu Cu As As 0 5 o - o 0 5 o o o 0 1 - - o 0 1 o - o 0 7 - - o 0 7 o - o 0 2 - o o 0 2 o o o 0 4 o - o 0 4 o o o 0 3 o - o 0 3 o - + 0 3 o o + 0 6 o o o 0 6 o o + 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 1 6 o + o 1 6 + + o 1 7 o o - 1 7 o o o 1 2 o o - 1 2 o + - 1 2 o + o 1 5 + o o 1 5 + + o 2 6 o o + 2 6 + o + 2 3 o o + 2 3 + o + 2 4 o o o 2 4 o o + 2 7 o - o 2 7 o o o 2 5 + o o 2 5 + o + 3 5 o o - 3 5 o o o 3 7 - o - 3 7 o o - 3 4 o o - 3 4 o o o 3 6 o o o 3 6 o + o 4 6 o o o 4 7 o o o 5 7 - o o 5 6 o o o " + }, + { + "local_env": "P6/mmm\nSr (1a) [Sr]1[Cu]234[Cu@]56[Cu]783[Cu]396[Cu@@]65[Cu]5%101[Cu]1%11%126[Cu]6%13%145[Cu@@]5%10[Cu@]%102[Cu]2%154([Cu]465%10[Cu]56%15[Cu@@]82[Cu@@]73[Cu@]9%12[Cu]%11%13([Cu@@]%1445)[Sr]6)[Sr]1\nCu (2c) [Sr]1[Cu@]23[Sr][Cu@@]45[Sr][Cu@@]61[Cu@@]17[Cu@@]83[Cu]391([Cu@@]12[Cu@@]63[Cu@@]491)[Cu@@]578\nCu (3g) [Sr]1[Cu]2345[Cu]671([Sr]2)[Cu]1285[Cu]54[Cu]3[Cu]3425[Cu]28([Cu]6[Cu]712)([Sr]3)[Sr]4", + "composition": "Cu5Sr", + "cif_symmetrized": "data_SrCu5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrCu5\n_chemical_formula_sum 'Sr1 Cu5'\n_cell_volume 96.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_SrCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu5\n_chemical_formula_sum 'Sr1 Cu5'\n_cell_volume 96.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.33 0.67 0.0 1.0\n Cu Cu2 1 0.67 0.33 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.5 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nCu 1 3.3\nCu 2 2.5 1 61\nCu 3 3.0 1 60 2 123\nCu 4 2.5 1 72 3 123\nCu 3 2.5 4 53 2 33", + "mbid": "mb-log-kvrh-04344", + "atom_sequences": "Sr Cu Cu Cu Cu Cu", + "atom_sequences_plusplus": "Sr Cu Cu Cu Cu Cu 5.28 5.28 4.0 90 90 120", + "crystal_text_llm": "5.3 5.3 4.0\n90 90 119\nSr\n0.00 0.00 0.00\nCu\n0.00 0.50 0.50\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00\nCu\n0.50 0.00 0.50\nCu\n0.50 0.50 0.50", + "slices": "Sr Cu Cu Cu Cu Cu 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "P6_3/mmc\nSc (2a) [S][Sc]([S])([S])([S])([S])[S]\nTl (2c) [S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]\nS (4f) [Sc][S]([Sc])[Sc].[Tl].[Tl].[Tl]", + "composition": "S4Sc2Tl2", + "cif_symmetrized": "data_ScTlS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 15.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScTlS2\n_chemical_formula_sum 'Sc2 Tl2 S4'\n_cell_volume 188.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Tl Tl1 2 0.33 0.67 0.25 1.0\n S S2 4 0.33 0.67 0.91 1.0\n", + "cif_p1": "data_ScTlS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 15.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlS2\n_chemical_formula_sum 'Sc2 Tl2 S4'\n_cell_volume 188.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.0 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.0 0.0 1.0\n Tl Tl6 1 0.67 0.33 0.75 1.0\n Tl Tl7 1 0.33 0.67 0.25 1.0\n S S0 1 0.33 0.67 0.91 1.0\n S S1 1 0.67 0.33 0.41 1.0\n S S2 1 0.33 0.67 0.59 1.0\n S S3 1 0.67 0.33 0.09 1.0\n", + "zmatrix": "Sc\nSc 1 7.5\nTl 1 4.3 2 150\nTl 1 4.3 2 30 3 60\nS 3 3.2 1 117 4 104\nS 1 2.6 4 47 3 -49\nS 1 2.6 3 47 6 -83\nS 2 2.6 4 47 6 -55", + "mbid": "mb-log-kvrh-04346", + "atom_sequences": "Sc Sc Tl Tl S S S S", + "atom_sequences_plusplus": "Sc Sc Tl Tl S S S S 3.8 3.8 15.02 90 90 120", + "crystal_text_llm": "3.8 3.8 15.0\n90 90 120\nSc\n0.00 0.00 0.50\nSc\n0.00 0.00 0.00\nTl\n0.67 0.33 0.75\nTl\n0.33 0.67 0.25\nS\n0.33 0.67 0.91\nS\n0.67 0.33 0.41\nS\n0.33 0.67 0.59\nS\n0.67 0.33 0.09", + "slices": "Sc Sc Tl Tl S S S S 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o o 0 5 - - o 0 5 o o o 1 4 - - - 1 4 o - - 1 4 o o - 1 7 - o o 1 7 - - o 1 7 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 6 o o o 2 6 o - o 2 6 + o o 2 4 o o o 2 4 o - o 2 4 + o o 3 7 - o o 3 7 o o o 3 7 o + o 3 5 - o o 3 5 o o o 3 5 o + o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P222_1\nN (2a) [P]N=[P]\nN (2b) [P]N=[P]\nP (2c) [N]P(=O)([O])[N]\nP (2d) [N]P(=O)([O])[N]\nO (4e) [P]O[P]", + "composition": "N4O4P4", + "cif_symmetrized": "data_PNO\n_symmetry_space_group_name_H-M I2_12_12_1\n_cell_length_a 4.52\n_cell_length_b 4.83\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 24\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 153.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.0 0.25 0.36 1.0\n N N1 4 0.14 0.5 0.25 1.0\n O O2 4 0.25 0.13 0.5 1.0\n", + "cif_p1": "data_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.52\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 153.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.5 0.0 0.76 1.0\n P P1 1 0.0 0.5 0.26 1.0\n P P2 1 0.0 0.0 0.99 1.0\n P P3 1 0.5 0.5 0.49 1.0\n N N4 1 0.75 0.36 0.37 1.0\n N N5 1 0.25 0.64 0.37 1.0\n N N6 1 0.75 0.14 0.88 1.0\n N N7 1 0.25 0.86 0.88 1.0\n O O8 1 0.62 0.75 0.63 1.0\n O O9 1 0.38 0.25 0.63 1.0\n O O10 1 0.88 0.75 0.12 1.0\n O O11 1 0.12 0.25 0.12 1.0\n", + "zmatrix": "P\nP 1 4.8\nP 1 2.9 2 89\nP 2 2.9 1 35 3 133\nN 4 1.6 1 91 2 -114\nN 4 1.6 2 24 5 116\nN 1 1.6 4 91 5 80\nN 4 3.4 6 86 7 -46\nO 4 1.6 8 46 6 119\nO 4 1.6 1 22 9 -112\nO 5 2.6 4 104 6 48\nO 2 1.6 6 107 4 -49", + "mbid": "mb-log-kvrh-04362", + "atom_sequences": "P P P P N N N N O O O O", + "atom_sequences_plusplus": "P P P P N N N N O O O O 4.83 4.52 7.04 90 90 90", + "crystal_text_llm": "4.8 4.5 7.0\n90 90 89\nP\n0.50 0.00 0.76\nP\n0.00 0.50 0.26\nP\n0.00 0.00 0.99\nP\n0.50 0.50 0.49\nN\n0.75 0.36 0.37\nN\n0.25 0.64 0.37\nN\n0.75 0.14 0.88\nN\n0.25 0.86 0.88\nO\n0.62 0.75 0.63\nO\n0.38 0.25 0.63\nO\n0.88 0.75 0.12\nO\n0.12 0.25 0.12", + "slices": "N N O O P P 0 5 o o o 0 4 o o o 1 4 + o o 1 5 + o + 2 5 + + + 2 4 o o o 3 4 o o o 3 5 o + + " + }, + { + "local_env": "Pm-3m\nMn (1a) [Mn]1234567[Ni]89%10[Ni]%11%126[Ni]6%132[Ni]24%11[Ni]4%113[Ni]352[Ni]21([Ni]78%123)[Ni@@]1%10[Ni@]96[Ni@@]%13%11[Ni@@]421\nNi (3c) [Ni@]123[Mn@@]45[Ni@]62[Ni]278[Ni@]91[Mn]1%103[Ni]3%115[Ni@]54[Mn]467[Ni]68%10%11[Ni]713[Mn@@]29[Ni]5467", + "composition": "MnNi3", + "cif_symmetrized": "data_MnNi3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnNi3\n_chemical_formula_sum 'Mn1 Ni3'\n_cell_volume 45.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_MnNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNi3\n_chemical_formula_sum 'Mn1 Ni3'\n_cell_volume 45.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Mn\nNi 1 2.5\nNi 2 2.5 1 60\nNi 3 2.5 1 60 2 71", + "mbid": "mb-log-kvrh-04364", + "atom_sequences": "Mn Ni Ni Ni", + "atom_sequences_plusplus": "Mn Ni Ni Ni 3.56 3.56 3.56 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nMn\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50", + "slices": "Mn Ni Ni Ni 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Pbca\nPd (4a) [Se][Pd]([Se])([Se])[Se]\nSe (8c) [Se][Se][Pd].[Pd]", + "composition": "Pd4Se8", + "cif_symmetrized": "data_PdSe2\n_symmetry_space_group_name_H-M Pbca\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 8.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 61\n_chemical_formula_structural PdSe2\n_chemical_formula_sum 'Pd4 Se8'\n_cell_volume 295.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 4 0.0 0.0 0.0 1.0\n Se Se1 8 0.11 0.12 0.41 1.0\n", + "cif_p1": "data_PdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 8.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdSe2\n_chemical_formula_sum 'Pd4 Se8'\n_cell_volume 295.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.5 0.0 0.5 1.0\n Pd Pd9 1 0.0 0.5 0.5 1.0\n Pd Pd10 1 0.5 0.5 0.0 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.61 0.12 0.09 1.0\n Se Se1 1 0.11 0.38 0.91 1.0\n Se Se2 1 0.39 0.62 0.41 1.0\n Se Se3 1 0.89 0.88 0.59 1.0\n Se Se4 1 0.11 0.12 0.41 1.0\n Se Se5 1 0.61 0.38 0.59 1.0\n Se Se6 1 0.89 0.62 0.09 1.0\n Se Se7 1 0.39 0.88 0.91 1.0\n", + "zmatrix": "Pd\nPd 1 4.2\nPd 2 5.2 1 67\nPd 3 4.2 1 66 2 -80\nSe 3 2.5 1 40 4 -74\nSe 2 3.7 1 75 5 -165\nSe 2 2.5 3 41 1 77\nSe 7 3.6 2 137 1 -96\nSe 2 2.5 1 33 7 127\nSe 7 2.4 1 39 8 -20\nSe 3 2.5 5 86 7 80\nSe 6 3.4 8 39 10 -180", + "mbid": "mb-log-kvrh-04371", + "atom_sequences": "Pd Pd Pd Pd Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Pd Pd Pd Pd Se Se Se Se Se Se Se Se 5.79 5.95 8.59 90 90 90", + "crystal_text_llm": "5.8 5.9 8.6\n90 90 90\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nSe\n0.61 0.12 0.09\nSe\n0.11 0.38 0.91\nSe\n0.39 0.62 0.41\nSe\n0.89 0.88 0.59\nSe\n0.11 0.12 0.41\nSe\n0.61 0.38 0.59\nSe\n0.89 0.62 0.09\nSe\n0.39 0.88 0.91", + "slices": "Pd Pd Pd Pd Se Se Se Se Se Se Se Se 0 6 o - o 0 8 o o o 0 7 o - o 0 9 o o o 1 9 - o o 1 7 - o o 1 8 o o o 1 6 o o o 2 5 o o - 2 11 o o - 2 4 o o o 2 10 o o o 3 10 - - o 3 4 - o o 3 11 o - - 3 5 o o - 4 11 o - - 5 10 - o + 6 9 o o o 7 8 + + o " + }, + { + "local_env": "R-3m\nTb (1a) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nLi (1b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [Tb]1[Tb][Tb]1.[Li][Se][Li].[Li]", + "composition": "LiSe2Tb", + "cif_symmetrized": "data_LiTbSe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 19.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li3 Tb3 Se6'\n_cell_volume 282.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Tb Tb1 3 0.0 0.0 0.0 1.0\n Se Se2 6 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.92\n_cell_length_b 6.92\n_cell_length_c 6.92\n_cell_angle_alpha 34.34\n_cell_angle_beta 34.34\n_cell_angle_gamma 34.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li1 Tb1 Se2'\n_cell_volume 94.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Tb Tb3 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.25 0.25 0.25 1.0\n Se Se2 1 0.75 0.75 0.75 1.0\n", + "zmatrix": "Li\nTb 1 9.8\nSe 2 4.9 1 0\nSe 1 4.9 3 180 2 90", + "mbid": "mb-log-kvrh-04376", + "atom_sequences": "Li Tb Se Se", + "atom_sequences_plusplus": "Li Tb Se Se 6.92 6.92 6.92 34 34 34", + "crystal_text_llm": "6.9 6.9 6.9\n34 34 34\nLi\n0.50 0.50 0.50\nTb\n0.00 0.00 0.00\nSe\n0.25 0.25 0.25\nSe\n0.75 0.75 0.75", + "slices": "Li Tb Se Se 0 3 o - o 0 3 - o o 0 3 o o - 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 - - o 1 3 o - - 1 3 - o - " + }, + { + "local_env": "P-62m\nGe (1a) [Li][Ge]([Li])([Li])[Li].[Li][Ho].[Li].[Ho].[Ho]\nGe (2d) [Li][Ge]([Ho]1[Ho]2[Ho]1[Ho]1[Ho]2[Ho]1)([Li])[Li]\nHo (3f) [Li][Ge@]12[Ho]3[Ho]1[Ge@@]3([Ho@@]12[Ge]2[Ho]3[Ge]1[Ho]23)[Li].[Li][Ge]([Li])([Li])[Li]\nLi (3g) [Li][Ge]([Ho]1[Ho@@]23[Ge@]41[Ho]1[Ho@]54[Ge@@]3([Ho]2)[Ho]5[Ge]1)([Li])[Li]", + "composition": "Ge3Ho3Li3", + "cif_symmetrized": "data_LiHoGe\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural LiHoGe\n_chemical_formula_sum 'Li3 Ho3 Ge3'\n_cell_volume 182.18\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.23 0.5 1.0\n Ho Ho1 3 0.0 0.58 0.0 1.0\n Ge Ge2 2 0.33 0.67 0.5 1.0\n Ge Ge3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiHoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoGe\n_chemical_formula_sum 'Li3 Ho3 Ge3'\n_cell_volume 182.18\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.0 0.5 1.0\n Li Li1 1 0.77 0.77 0.5 1.0\n Li Li2 1 0.0 0.23 0.5 1.0\n Ho Ho6 1 0.0 0.58 0.0 1.0\n Ho Ho7 1 0.58 0.0 0.0 1.0\n Ho Ho8 1 0.42 0.42 0.0 1.0\n Ge Ge3 1 0.33 0.67 0.5 1.0\n Ge Ge4 1 0.67 0.33 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nLi 1 2.8 2 73\nHo 3 3.2 2 80 1 -138\nHo 1 3.2 2 80 3 138\nHo 2 3.2 1 44 3 -71\nGe 3 2.8 2 30 4 -42\nGe 1 2.8 2 30 5 42\nGe 1 2.7 3 58 6 -67", + "mbid": "mb-log-kvrh-04382", + "atom_sequences": "Li Li Li Ho Ho Ho Ge Ge Ge", + "atom_sequences_plusplus": "Li Li Li Ho Ho Ho Ge Ge Ge 7.04 7.04 4.24 90 90 120", + "crystal_text_llm": "7.0 7.0 4.2\n90 90 120\nLi\n0.23 0.00 0.50\nLi\n0.77 0.77 0.50\nLi\n0.00 0.23 0.50\nHo\n0.00 0.58 0.00\nHo\n0.58 0.00 0.00\nHo\n0.42 0.42 0.00\nGe\n0.33 0.67 0.50\nGe\n0.67 0.33 0.50\nGe\n0.00 0.00 0.00", + "slices": "Li Li Li Ho Ho Ho Ge Ge Ge 0 1 - - o 0 8 o o o 0 8 o o + 0 2 o o o 0 6 o - o 0 4 o o o 0 4 o o + 0 7 o o o 0 3 o - + 0 3 o - o 0 5 o o + 0 5 o o o 1 5 o o o 1 5 o o + 1 6 o o o 1 7 o o o 1 8 + + o 1 8 + + + 1 2 + + o 1 3 + o + 1 3 + o o 1 4 o + + 1 4 o + o 2 3 o o o 2 3 o o + 2 7 - o o 2 8 o o o 2 8 o o + 2 6 o o o 2 4 - o + 2 4 - o o 2 5 o o + 2 5 o o o 3 7 - o - 3 7 - o o 3 5 - o o 3 5 o o o 3 4 - o o 3 4 o + o 3 8 o + o 3 6 o o - 3 6 o o o 4 6 o - - 4 6 o - o 4 7 o o - 4 7 o o o 4 5 o o o 4 5 o - o 4 8 + o o 5 8 o o o 5 6 o o - 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [Zn]123[Ir]456[Ir]7891[Ir]1%10%112[Ir]2%1234[Zn]3491[Ir]19%136[Zn]57[Ir]5831[Ir]13%11[Zn]%102[Ir]%12491[Zn]%1353\nB (2d) [Ir]12[Ir]3B4[B]56B1[Ir](B36)[Ir]4B25\nIr (2e) [Zn][Ir]123([Zn])B4B2B1B34.[Zn].[Zn]", + "composition": "B2Ir2Zn", + "cif_symmetrized": "data_Zn(BIr)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 12.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zn(BIr)2\n_chemical_formula_sum 'Zn2 B4 Ir4'\n_cell_volume 114.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n B B1 4 0.0 0.5 0.25 1.0\n Ir Ir2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Zn(BIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 6.7\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(BIr)2\n_chemical_formula_sum 'Zn1 B2 Ir2'\n_cell_volume 57.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.0 0.0 0.0 1.0\n B B3 1 0.75 0.25 0.5 1.0\n B B4 1 0.25 0.75 0.5 1.0\n Ir Ir0 1 0.37 0.37 0.74 1.0\n Ir Ir1 1 0.63 0.63 0.26 1.0\n", + "zmatrix": "Zn\nB 1 3.5\nB 2 2.1 1 72\nIr 3 2.2 2 61 1 127\nIr 2 2.2 3 61 1 53", + "mbid": "mb-log-kvrh-04385", + "atom_sequences": "Zn B B Ir Ir", + "atom_sequences_plusplus": "Zn B B Ir Ir 2.99 2.99 6.7 102 102 90", + "crystal_text_llm": "3.0 3.0 6.7\n102 102 89\nZn\n0.00 0.00 0.00\nB\n0.75 0.25 0.50\nB\n0.25 0.75 0.50\nIr\n0.37 0.37 0.74\nIr\n0.63 0.63 0.26", + "slices": "Zn B B Ir Ir 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o o 2 4 - o o 2 4 o o o 2 3 o o o 2 3 o + o " + }, + { + "local_env": "P-62m\nCu (1b) [Cu]1234[Cu]567[Cu]891[Zr]12[Cu]2%10%11[Cu]%12468[Cu]41%10[Zr]35[Cu]%11%124[Zr]792\nGe (2c) [Zr@]123[Zr@]45[Zr@@]61[Cu]172[Zr@@]28[Cu]956[Ge@]51[Cu]134[Zr]725[Zr@]891\nCu (3f) [Zr]1[Zr@]23[Ge@@]45[Zr@]67[Ge@]89[Zr@@]%101[Cu]1%113[Cu]3%12%132[Cu]2%14%101[Cu]58%11%12[Cu]%132([Zr@@]463)[Zr@@]79%14\nZr (3g) [Zr]12[Cu]345[Zr]6[Cu@]71[Ge@@]18[Zr]9%102[Ge@@]23[Zr]3%1151[Ge@@]14[Zr]456[Ge@@]73[Cu@@]35[Cu@]8%10[Cu]5%113[Cu@@]92[Cu@]145", + "composition": "Cu4Ge2Zr3", + "cif_symmetrized": "data_Zr3(Cu2Ge)2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Zr3(Cu2Ge)2\n_chemical_formula_sum 'Zr3 Cu4 Ge2'\n_cell_volume 145.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.59 0.5 1.0\n Cu Cu1 3 0.0 0.24 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Ge Ge3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Zr3(Cu2Ge)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3(Cu2Ge)2\n_chemical_formula_sum 'Zr3 Cu4 Ge2'\n_cell_volume 145.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.0 0.59 0.5 1.0\n Zr Zr7 1 0.41 0.41 0.5 1.0\n Zr Zr8 1 0.59 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.0 0.0 1.0\n Cu Cu2 1 0.76 0.76 0.0 1.0\n Cu Cu3 1 0.0 0.24 0.0 1.0\n Ge Ge4 1 0.67 0.33 0.0 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nZr 2 3.4 1 154\nCu 2 2.6 3 77 1 0\nCu 4 2.5 3 53 2 90\nCu 2 3.0 5 91 1 -100\nCu 4 2.5 5 64 1 29\nGe 5 2.5 6 30 2 -109\nGe 6 2.5 7 30 1 -42", + "mbid": "mb-log-kvrh-04408", + "atom_sequences": "Zr Zr Zr Cu Cu Cu Cu Ge Ge", + "atom_sequences_plusplus": "Zr Zr Zr Cu Cu Cu Cu Ge Ge 6.45 6.45 4.03 90 90 120", + "crystal_text_llm": "6.5 6.5 4.0\n90 90 120\nZr\n0.00 0.59 0.50\nZr\n0.41 0.41 0.50\nZr\n0.59 0.00 0.50\nCu\n0.00 0.00 0.50\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nCu\n0.00 0.24 0.00\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00", + "slices": "Zr Zr Zr Cu Cu Cu Cu Ge Ge 0 7 - o o 0 7 - o + 0 2 - o o 0 2 o + o 0 1 - o o 0 1 o o o 0 5 - o o 0 5 - o + 0 3 o + o 0 6 o o o 0 6 o o + 0 4 o + o 0 4 o + + 0 8 o o o 0 8 o o + 1 6 o o o 1 6 o o + 1 3 o o o 1 8 o o o 1 8 o o + 1 2 o + o 1 2 o o o 1 4 o o o 1 4 o o + 1 7 o o o 1 7 o o + 1 5 o o o 1 5 o o + 2 8 o - o 2 8 o - + 2 4 o o o 2 4 o o + 2 7 o o o 2 7 o o + 2 5 o - o 2 5 o - + 2 6 + o o 2 6 + o + 2 3 + o o 3 5 - - o 3 5 - - + 3 6 o o o 3 6 o o + 3 4 o o o 3 4 o o + 4 5 - - o 4 6 o o o 4 8 o - o 4 7 o o o 5 8 o o o 5 7 o o o 5 6 + + o 6 7 - o o 6 8 o o o " + }, + { + "local_env": "Pnma\nNi (4c) [Dy]123[Dy]456[Dy]783[Dy]392[Dy]2%101[Dy]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Dy]89%1254\nDy (4c) [Ni]1[Dy][Ni]2[Ni]3[Ni]([Dy]1)[Dy]1423[Ni][Ni]4[Ni]1", + "composition": "Dy4Ni4", + "cif_symmetrized": "data_DyNi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.03\n_cell_length_b 4.17\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyNi\n_chemical_formula_sum 'Dy4 Ni4'\n_cell_volume 159.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.18 0.25 0.13 1.0\n Ni Ni1 4 0.04 0.25 0.63 1.0\n", + "cif_p1": "data_DyNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.42\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyNi\n_chemical_formula_sum 'Dy4 Ni4'\n_cell_volume 159.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.25 0.37 0.68 1.0\n Dy Dy5 1 0.75 0.63 0.32 1.0\n Dy Dy6 1 0.75 0.87 0.82 1.0\n Dy Dy7 1 0.25 0.13 0.18 1.0\n Ni Ni0 1 0.25 0.87 0.54 1.0\n Ni Ni1 1 0.75 0.13 0.46 1.0\n Ni Ni2 1 0.75 0.37 0.96 1.0\n Ni Ni3 1 0.25 0.63 0.04 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nDy 1 3.6 2 63\nDy 2 3.6 1 63 3 -180\nNi 3 2.9 2 50 1 -65\nNi 4 2.9 1 50 2 65\nNi 3 2.9 1 52 6 -76\nNi 4 2.9 2 52 5 76", + "mbid": "mb-log-kvrh-04409", + "atom_sequences": "Dy Dy Dy Dy Ni Ni Ni Ni", + "atom_sequences_plusplus": "Dy Dy Dy Dy Ni Ni Ni Ni 4.17 5.42 7.03 90 90 90", + "crystal_text_llm": "4.2 5.4 7.0\n90 90 90\nDy\n0.25 0.37 0.68\nDy\n0.75 0.63 0.32\nDy\n0.75 0.87 0.82\nDy\n0.25 0.13 0.18\nNi\n0.25 0.87 0.54\nNi\n0.75 0.13 0.46\nNi\n0.75 0.37 0.96\nNi\n0.25 0.63 0.04", + "slices": "Dy Dy Dy Dy Ni Ni Ni Ni 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 o + o 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - o - 3 6 o o - 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "Cmcm\nGe (2c) [Er]12[Er@]34[Er@]51[Er]162[Ge@@]25[Ge@@]53[Er@@]36[Er@@]61[Ge@@]42[Er@@]536\nEr (2c) [Ge][Er]123([Ge][Ge][Ge]1)[Ge][Ge]3[Ge]2", + "composition": "Er2Ge2", + "cif_symmetrized": "data_ErGe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.25\n_cell_length_b 10.65\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ErGe\n_chemical_formula_sum 'Er4 Ge4'\n_cell_volume 177.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.14 0.75 1.0\n Ge Ge1 4 0.0 0.41 0.75 1.0\n", + "cif_p1": "data_ErGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 4.25\n_cell_length_c 5.73\n_cell_angle_alpha 111.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErGe\n_chemical_formula_sum 'Er2 Ge2'\n_cell_volume 88.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.25 0.86 0.72 1.0\n Er Er3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", + "zmatrix": "Er\nEr 1 3.7\nGe 1 2.9 2 51\nGe 2 2.9 1 51 3 -180", + "mbid": "mb-log-kvrh-04413", + "atom_sequences": "Er Er Ge Ge", + "atom_sequences_plusplus": "Er Er Ge Ge 3.93 4.25 5.73 111 90 90", + "crystal_text_llm": "3.9 4.2 5.7\n111 90 90\nEr\n0.25 0.86 0.72\nEr\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", + "slices": "Er Er Ge Ge 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + + 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "P-6m2\nLi (1a) [Li][Pd]1([Li])[Pd]([Pd]1([Li])[Li])([Li])[Li].[Li][Pd]1[Pd][Pd]1\nPd (1d) [Li][Pd]1[Pd]=[Pd][Pd]([Pd]([Pd]1[Li])[Li])([Li])[Li].[Li][Pd]", + "composition": "LiPd", + "cif_symmetrized": "data_LiPd\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 28.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_LiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 28.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Li\nPd 1 2.6", + "mbid": "mb-log-kvrh-04427", + "atom_sequences": "Li Pd", + "atom_sequences_plusplus": "Li Pd 2.8 2.8 4.2 90 90 120", + "crystal_text_llm": "2.8 2.8 4.2\n90 90 120\nLi\n0.00 0.00 0.00\nPd\n0.33 0.67 0.50", + "slices": "Li Pd 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pm-3m\nRu (1a) [Ru@@]123[Zr@]45[Zr@]61[Ru@@]14[Zr]4789[Ru@@]%106[Zr]6%112[Zr]2%123[Ru@]35[Zr]5%1317[Ru]14%11%12[Zr]4735[Ru@]62[Zr]8%1014[Ru@]9%137\nZr (1b) [Zr@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Zr]2581[Ru]1458[Zr@]63[Ru]365[Zr@@]%12%13[Ru@]53[Zr@@]%10%11[Ru]24([Zr@@]791)[Zr@]865", + "composition": "RuZr", + "cif_symmetrized": "data_ZrRu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrRu\n_chemical_formula_sum 'Zr1 Ru1'\n_cell_volume 35.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRu\n_chemical_formula_sum 'Zr1 Ru1'\n_cell_volume 35.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nRu 1 2.8", + "mbid": "mb-log-kvrh-04434", + "atom_sequences": "Zr Ru", + "atom_sequences_plusplus": "Zr Ru 3.28 3.28 3.28 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nZr\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", + "slices": "Zr Ru 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nDy (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Dy]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt]1234[Pt@]56[Dy]7893[Pt]3%10%114[Dy]4%12%132[Pt@@]21[Pt@@]15[Dy]5%1467[Dy]6421[Pt]1%10%13[Pt]83%12[Pt]9%115[Pt@]%1461", + "composition": "DyPt3", + "cif_symmetrized": "data_DyPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyPt3\n_chemical_formula_sum 'Dy1 Pt3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_DyPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyPt3\n_chemical_formula_sum 'Dy1 Pt3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Dy\nPt 1 2.9\nPt 1 2.9 2 60\nPt 1 2.9 2 60 3 71", + "mbid": "mb-log-kvrh-04437", + "atom_sequences": "Dy Pt Pt Pt", + "atom_sequences_plusplus": "Dy Pt Pt Pt 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nDy\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Dy Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Cmmm\nMn (1a) [O][Mn]([O])([O])([O])([O])([O])([O])[O]\nPt (1b) [O][Pt]([O])([O])[O]\nPt (2f) [O][Pt]([O])([O])([O])([O])[O]\nO (2j) [Mn]1O[Pt]2O[Mn]O[Pt](O1)O2\nO (4p) [Mn]O[Pt]O[Pt].[Pt]", + "composition": "MnO6Pt3", + "cif_symmetrized": "data_Mn(PtO2)3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.23\n_cell_length_b 10.14\n_cell_length_c 3.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Mn(PtO2)3\n_chemical_formula_sum 'Mn2 Pt6 O12'\n_cell_volume 237.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Pt Pt1 4 0.25 0.25 0.5 1.0\n Pt Pt2 2 0.0 0.5 0.0 1.0\n O O3 8 0.21 0.37 0.0 1.0\n O O4 4 0.0 0.15 0.5 1.0\n", + "cif_p1": "data_Mn(PtO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 109.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(PtO2)3\n_chemical_formula_sum 'Mn1 Pt3 O6'\n_cell_volume 118.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn6 1 0.0 0.5 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.5 0.5 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n O O0 1 0.0 0.92 0.66 1.0\n O O1 1 0.0 0.08 0.34 1.0\n O O2 1 0.0 0.66 0.92 1.0\n O O3 1 0.0 0.34 0.08 1.0\n O O4 1 0.5 0.35 0.65 1.0\n O O5 1 0.5 0.65 0.35 1.0\n", + "zmatrix": "Mn\nPt 1 3.6\nPt 1 3.5 2 59\nPt 2 3.5 1 59 3 115\nO 1 2.5 3 93 4 145\nO 2 2.0 4 31 1 -43\nO 1 2.5 5 64 6 -180\nO 2 2.0 3 31 1 43\nO 4 2.1 1 37 7 -42\nO 3 2.1 1 37 8 176", + "mbid": "mb-log-kvrh-04451", + "atom_sequences": "Mn Pt Pt Pt O O O O O O", + "atom_sequences_plusplus": "Mn Pt Pt Pt O O O O O O 3.24 6.23 6.23 109 90 90", + "crystal_text_llm": "3.2 6.2 6.2\n109 90 90\nMn\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nO\n0.00 0.92 0.66\nO\n0.00 0.08 0.34\nO\n0.00 0.66 0.92\nO\n0.00 0.34 0.08\nO\n0.50 0.35 0.65\nO\n0.50 0.65 0.35", + "slices": "Mn Pt Pt Pt O O O O O O 0 8 - o o 0 8 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 5 o o o 0 4 o o o 0 6 o o o 1 4 o - - 1 6 o - - 1 7 o o o 1 5 o o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 + o - 2 8 o o - 2 9 o o o 3 4 o - o 3 4 + - o 3 5 o o o 3 5 + o o 3 9 o - o 3 8 o o o " + }, + { + "local_env": "P-1\nRb (1e) [O][Rb].[O].[O].[O].[O].[O]\nRb (1h) [O][Rb].[O].[O].[O].[O].[O]\nO (2i) O=[Nb]\nO (2i) O=[Nb]\nO (2i) [Nb]O[Nb]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nO (2i) [O][Nb]1O[Nb]O[Nb]O[Nb]O1\nO (2i) [O][Nb]O[Nb]\nO (2i) [O][Nb]O[Nb]\nRb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Nb4O12Rb4", + "cif_symmetrized": "data_RbNbO3\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.18\n_cell_length_b 8.62\n_cell_length_c 9.17\n_cell_angle_alpha 115.04\n_cell_angle_beta 93.48\n_cell_angle_gamma 94.48\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural RbNbO3\n_chemical_formula_sum 'Rb4 Nb4 O12'\n_cell_volume 367.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.09 0.8 0.4 1.0\n Rb Rb1 1 0.5 0.5 0.0 1.0\n Rb Rb2 1 0.5 0.5 0.5 1.0\n Nb Nb3 2 0.0 0.22 0.14 1.0\n Nb Nb4 2 0.47 0.99 0.19 1.0\n O O5 2 0.15 0.44 0.23 1.0\n O O6 2 0.21 0.13 0.3 1.0\n O O7 2 0.22 0.78 0.04 1.0\n O O8 2 0.26 0.08 0.99 1.0\n O O9 2 0.28 0.78 0.73 1.0\n O O10 2 0.4 0.11 0.69 1.0\n", + "cif_p1": "data_RbNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 8.62\n_cell_length_c 9.17\n_cell_angle_alpha 115.04\n_cell_angle_beta 93.48\n_cell_angle_gamma 94.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNbO3\n_chemical_formula_sum 'Rb4 Nb4 O12'\n_cell_volume 367.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.5 0.5 0.0 1.0\n Rb Rb13 1 0.5 0.5 0.5 1.0\n Rb Rb14 1 0.91 0.2 0.6 1.0\n Rb Rb15 1 0.09 0.8 0.4 1.0\n Nb Nb16 1 1.0 0.78 0.86 1.0\n Nb Nb17 1 0.0 0.22 0.14 1.0\n Nb Nb18 1 0.47 0.99 0.19 1.0\n Nb Nb19 1 0.53 0.01 0.81 1.0\n O O0 1 0.15 0.44 0.23 1.0\n O O1 1 0.85 0.56 0.77 1.0\n O O2 1 0.6 0.89 0.31 1.0\n O O3 1 0.4 0.11 0.69 1.0\n O O4 1 0.22 0.78 0.04 1.0\n O O5 1 0.78 0.22 0.96 1.0\n O O6 1 0.72 0.22 0.27 1.0\n O O7 1 0.28 0.78 0.73 1.0\n O O8 1 0.79 0.87 0.7 1.0\n O O9 1 0.21 0.13 0.3 1.0\n O O10 1 0.74 0.92 0.01 1.0\n O O11 1 0.26 0.08 0.99 1.0\n", + "zmatrix": "Rb\nRb 1 4.6\nRb 2 3.8 1 119\nRb 2 3.8 1 61 3 180\nNb 2 3.8 3 73 4 -34\nNb 2 3.8 1 57 4 88\nNb 4 3.7 1 57 2 131\nNb 3 3.7 2 108 5 103\nO 6 1.8 2 44 4 23\nO 5 1.8 2 44 3 -23\nO 7 1.8 4 53 1 -68\nO 8 1.8 3 53 10 69\nO 7 2.0 1 46 11 -134\nO 8 2.0 12 96 3 54\nO 2 2.8 3 54 9 -32\nO 2 2.8 4 54 10 32\nO 5 2.1 16 45 10 125\nO 6 2.1 15 45 9 -125\nO 7 2.1 13 91 11 102\nO 8 2.1 14 91 12 -102", + "mbid": "mb-log-kvrh-04452", + "atom_sequences": "Rb Rb Rb Rb Nb Nb Nb Nb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Rb Nb Nb Nb Nb O O O O O O O O O O O O 5.18 8.62 9.17 115 93 94", + "crystal_text_llm": "5.2 8.6 9.2\n115 93 94\nRb\n0.50 0.50 0.00\nRb\n0.50 0.50 0.50\nRb\n0.91 0.20 0.60\nRb\n0.09 0.80 0.40\nNb\n1.00 0.78 0.86\nNb\n0.00 0.22 0.14\nNb\n0.47 0.99 0.19\nNb\n0.53 0.01 0.81\nO\n0.15 0.44 0.23\nO\n0.85 0.56 0.77\nO\n0.60 0.89 0.31\nO\n0.40 0.11 0.69\nO\n0.22 0.78 0.04\nO\n0.78 0.22 0.96\nO\n0.72 0.22 0.27\nO\n0.28 0.78 0.73\nO\n0.79 0.87 0.70\nO\n0.21 0.13 0.30\nO\n0.74 0.92 0.01\nO\n0.26 0.08 0.99", + "slices": "Rb Rb Rb Rb Nb Nb Nb Nb O O O O O O O O O O O O 0 11 o o - 0 8 o o o 0 12 o o o 0 13 o o - 0 9 o o - 0 10 o o o 1 17 o o o 1 8 o o o 1 15 o o o 1 14 o o o 1 16 o o o 1 9 o o o 2 10 o - o 2 11 o o o 2 11 + o o 2 16 o - o 2 14 o o o 2 13 o o o 2 9 o o o 2 17 + o o 2 3 + - o 3 10 - o o 3 10 o o o 3 16 - o o 3 12 o o o 3 8 o o o 3 15 o o o 3 17 o + o 3 11 o + o 4 9 o o o 4 16 o o o 4 18 o o + 4 15 + o o 4 12 + o + 4 19 + + o 5 13 - o - 5 14 - o o 5 19 o o - 5 17 o o o 5 8 o o o 5 18 - - o 6 12 o o o 6 17 o + o 6 18 o o o 6 10 o o o 6 14 o + o 6 19 o + - 7 15 o - o 7 11 o o o 7 19 o o o 7 16 o - o 7 13 o o o 7 18 o - + " + }, + { + "local_env": "I4/mmm\nTm (1a) [Ge]12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[Ge@]34[Tm]489%10[Ge@]%112[Ni@@]2%12[Ni@]%13%11[Ge@@]39[Ni@@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Tm][Ni]1[Ge@]23[Tm][Ge@]45[Ni]6783[Ge@@]1([Tm][Ge@]8([Ni]26)[Ni]5)[Ni]47.[Tm]\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Tm]345[Tm]567[Tm]681[Tm]923[Ge]456", + "composition": "Ge2Ni2Tm", + "cif_symmetrized": "data_Tm(NiGe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tm(NiGe)2\n_chemical_formula_sum 'Tm2 Ni4 Ge4'\n_cell_volume 159.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n Ge Ge2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Tm(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.66\n_cell_angle_alpha 110.89\n_cell_angle_beta 110.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm(NiGe)2\n_chemical_formula_sum 'Tm1 Ni2 Ge2'\n_cell_volume 79.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.25 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n", + "zmatrix": "Tm\nNi 1 3.2\nNi 2 2.9 1 63\nGe 2 2.3 3 53 1 -80\nGe 3 2.3 2 53 1 -100", + "mbid": "mb-log-kvrh-04458", + "atom_sequences": "Tm Ni Ni Ge Ge", + "atom_sequences_plusplus": "Tm Ni Ni Ge Ge 4.04 4.04 5.66 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nTm\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nGe\n0.63 0.63 0.25\nGe\n0.37 0.37 0.75", + "slices": "Tm Ni Ni Ge Ge 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Cm\nTe (1a) [Mg][Te][In].[In]\nTe (1a) [Mg][Te][In].[In]\nMg (1a) [Te][Mg][Te].[Te].[Te]\nTe (2b) [Mg][Te][In].[In]\nIn (2b) [Te][In]([Te])[Te].[Te]", + "composition": "In2MgTe4", + "cif_symmetrized": "data_Mg(InTe2)2\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.34\n_cell_length_b 6.34\n_cell_length_c 12.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Mg(InTe2)2\n_chemical_formula_sum 'Mg2 In4 Te8'\n_cell_volume 511.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.0 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.23 0.23 0.39 1.0\n", + "cif_p1": "data_Mg(InTe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.34\n_cell_length_c 7.79\n_cell_angle_alpha 114.1\n_cell_angle_beta 114.1\n_cell_angle_gamma 89.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(InTe2)2\n_chemical_formula_sum 'Mg1 In2 Te4'\n_cell_volume 255.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 1.0 1.0 1.0 1.0\n In In0 1 0.25 0.75 0.5 1.0\n In In1 1 0.75 0.25 0.5 1.0\n Te Te3 1 0.16 0.61 0.78 1.0\n Te Te4 1 0.39 0.39 0.22 1.0\n Te Te5 1 0.61 0.16 0.78 1.0\n Te Te6 1 0.84 0.84 0.23 1.0\n", + "zmatrix": "Mg\nIn 1 4.5\nIn 2 4.5 1 60\nTe 2 2.9 1 85 3 88\nTe 2 2.9 3 38 4 -135\nTe 3 2.9 4 52 5 -151\nTe 5 4.1 2 94 3 -95", + "mbid": "mb-log-kvrh-04465", + "atom_sequences": "Mg In In Te Te Te Te", + "atom_sequences_plusplus": "Mg In In Te Te Te Te 6.34 6.34 7.79 114 114 89", + "crystal_text_llm": "6.3 6.3 7.8\n114 114 89\nMg\n1.00 1.00 1.00\nIn\n0.25 0.75 0.50\nIn\n0.75 0.25 0.50\nTe\n0.16 0.61 0.78\nTe\n0.39 0.39 0.22\nTe\n0.61 0.16 0.78\nTe\n0.84 0.84 0.23", + "slices": "Mg In In Te Te Te Te 0 6 o o + 0 5 o + o 0 3 + o o 0 4 + + + 1 3 o o o 1 6 - o o 1 4 o o o 1 5 o + o 2 5 o o o 2 4 o o o 2 6 o - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nPu (2c) Br[Pu](Br)(Br)(Br)(Br)Br.[Br].[Br]\nBr (2c) Br[Pu]([Pu](Br)(Br)(Br)Br)(Br)Br\nBr (4f) Br[Pu](Br)(Br)Br.Br[Pu][Pu](Br)(Br)Br", + "composition": "Br6Pu2", + "cif_symmetrized": "data_PuBr3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.04\n_cell_length_b 14.59\n_cell_length_c 9.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural PuBr3\n_chemical_formula_sum 'Pu4 Br12'\n_cell_volume 542.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 4 0.0 0.26 0.75 1.0\n Br Br1 8 0.0 0.34 0.07 1.0\n Br Br2 4 0.0 0.1 0.25 1.0\n", + "cif_p1": "data_PuBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 7.57\n_cell_length_c 9.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuBr3\n_chemical_formula_sum 'Pu2 Br6'\n_cell_volume 271.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu6 1 0.74 0.48 0.25 1.0\n Pu Pu7 1 0.26 0.52 0.75 1.0\n Br Br0 1 0.34 0.68 0.43 1.0\n Br Br1 1 0.66 0.32 0.57 1.0\n Br Br2 1 0.9 0.8 0.75 1.0\n Br Br3 1 0.1 0.2 0.25 1.0\n Br Br4 1 0.34 0.68 0.07 1.0\n Br Br5 1 0.66 0.32 0.93 1.0\n", + "zmatrix": "Pu\nPu 1 5.0\nBr 1 3.0 2 36\nBr 2 3.0 1 36 3 180\nBr 2 2.9 3 75 4 88\nBr 1 2.9 4 75 3 -88\nBr 1 3.0 3 67 6 85\nBr 2 3.0 4 67 5 -85", + "mbid": "mb-log-kvrh-04469", + "atom_sequences": "Pu Pu Br Br Br Br Br Br", + "atom_sequences_plusplus": "Pu Pu Br Br Br Br Br Br 4.04 7.57 9.2 90 90 105", + "crystal_text_llm": "4.0 7.6 9.2\n90 90 105\nPu\n0.74 0.48 0.25\nPu\n0.26 0.52 0.75\nBr\n0.34 0.68 0.43\nBr\n0.66 0.32 0.57\nBr\n0.90 0.80 0.75\nBr\n0.10 0.20 0.25\nBr\n0.34 0.68 0.07\nBr\n0.66 0.32 0.93", + "slices": "Pu Pu Br Br Br Br Br Br 0 7 o o - 0 5 o o o 0 5 + o o 0 3 o o o 0 6 o o o 0 6 + o o 0 2 o o o 0 2 + o o 1 3 - o o 1 3 o o o 1 7 - o o 1 7 o o o 1 4 - o o 1 4 o o o 1 2 o o o 1 6 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 4 6 + o + 4 6 o o + 5 7 o o - 5 7 - o - 6 7 - o - 6 7 o o - " + }, + { + "local_env": "P-62m\nGe (1b) [Ge@]123[Pd]456[Pd]783[Pd@]34[Pd]491[Pd]123[Pd@]29[Pd@@]64[Pd@@]57[Pd@@]812\nGe (2c) [Pd]1[Pd]234[Pd][Pd]561[Ge]14[Pd]6[Pd]1([Pd]2)([Pd]3)[Pd]5\nPd (3f) [Pd][Pd]1234[Ge]5[Pd][Ge@]64[Pd]2[Ge@]3([Pd]5)[Pd][Ge]1[Pd]6\nPd (3g) [Pd]1[Ge]2[Pd]3[Pd]4[Ge]1[Pd]152[Ge]2[Pd]5[Ge]1[Pd]1[Ge@]34[Pd]21", + "composition": "Ge3Pd6", + "cif_symmetrized": "data_GePd2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.76\n_cell_length_b 6.76\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural GePd2\n_chemical_formula_sum 'Ge3 Pd6'\n_cell_volume 139.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 2 0.33 0.67 0.0 1.0\n Ge Ge1 1 0.0 0.0 0.5 1.0\n Pd Pd2 3 0.0 0.27 0.0 1.0\n Pd Pd3 3 0.0 0.61 0.5 1.0\n", + "cif_p1": "data_GePd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76\n_cell_length_b 6.76\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePd2\n_chemical_formula_sum 'Ge3 Pd6'\n_cell_volume 139.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.67 0.33 0.0 1.0\n Ge Ge1 1 0.33 0.67 0.0 1.0\n Ge Ge2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.61 0.0 0.5 1.0\n Pd Pd4 1 0.39 0.39 0.5 1.0\n Pd Pd5 1 0.0 0.61 0.5 1.0\n Pd Pd6 1 0.0 0.27 0.0 1.0\n Pd Pd7 1 0.73 0.73 0.0 1.0\n Pd Pd8 1 0.27 0.0 0.0 1.0\n", + "zmatrix": "Ge\nGe 1 3.9\nGe 1 4.3 2 63\nPd 1 2.7 3 68 2 158\nPd 3 2.7 1 38 2 -49\nPd 2 2.7 5 83 3 62\nPd 2 2.5 3 32 6 -82\nPd 1 2.5 2 39 5 -112\nPd 1 2.5 3 32 4 82", + "mbid": "mb-log-kvrh-04483", + "atom_sequences": "Ge Ge Ge Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ge Ge Ge Pd Pd Pd Pd Pd Pd 6.76 6.76 3.53 90 90 120", + "crystal_text_llm": "6.8 6.8 3.5\n90 90 119\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00\nGe\n0.00 0.00 0.50\nPd\n0.61 0.00 0.50\nPd\n0.39 0.39 0.50\nPd\n0.00 0.61 0.50\nPd\n0.00 0.27 0.00\nPd\n0.73 0.73 0.00\nPd\n0.27 0.00 0.00", + "slices": "Ge Ge Ge Pd Pd Pd Pd Pd Pd 0 8 o o o 0 4 o o - 0 4 o o o 0 7 o o o 0 3 o o - 0 3 o o o 0 6 + o o 0 5 + o - 0 5 + o o 1 5 o o - 1 5 o o o 1 6 o o o 1 8 o + o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 1 7 o o o 2 7 - - o 2 7 - - + 2 6 o o o 2 6 o o + 2 3 - o o 2 5 o - o 2 8 o o o 2 8 o o + 2 4 o o o 3 8 o o o 3 8 o o + 3 7 o - o 3 7 o - + 3 6 + o o 3 6 + o + 4 6 o o o 4 6 o o + 4 8 o o o 4 8 o o + 4 7 o o o 4 7 o o + 5 7 - o o 5 7 - o + 5 6 o o o 5 6 o o + 5 8 o + o 5 8 o + + 6 8 o o o 6 7 - - o 7 8 + + o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Tl]12[Sc]345[Sc]671[Sc@@]15[Sc@]58[Sc@]94[Sc]423[Sc@@]26[Sc@@]37[Sc@@]18[Sc@]13[Sc@]42[Sc@@]591\nC (1b) [Sc]C1([Sc])[Sc][Sc][Sc][Sc]1\nSc (3c) [C][Sc][C]", + "composition": "CSc3Tl", + "cif_symmetrized": "data_Sc3TlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3TlC\n_chemical_formula_sum 'Sc3 Tl1 C1'\n_cell_volume 94.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sc3TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3TlC\n_chemical_formula_sum 'Sc3 Tl1 C1'\n_cell_volume 94.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sc Sc3 1 0.5 0.0 0.5 1.0\n Tl Tl4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.2 1 60\nTl 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", + "mbid": "mb-log-kvrh-04486", + "atom_sequences": "Sc Sc Sc Tl C", + "atom_sequences_plusplus": "Sc Sc Sc Tl C 4.56 4.56 4.56 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nTl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Sc Sc Sc Tl C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pbam\nPb (2a) [O][Pb]([O])([O])[O].[O].[O]\nO (4g) [Sr][Sr][Sr][Sr]O[Pb]\nSr (4h) [O][Sr][O].[O].[O].[O].[O].[O]\nO (4h) [Sr][Sr][Pb]1O[Pb][Sr]1", + "composition": "O8Pb2Sr4", + "cif_symmetrized": "data_Sr2PbO4\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 6.24\n_cell_length_b 10.24\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Sr2PbO4\n_chemical_formula_sum 'Sr4 Pb2 O8'\n_cell_volume 227.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.07 0.32 0.5 1.0\n Pb Pb1 2 0.0 0.0 0.0 1.0\n O O2 4 0.14 0.81 0.0 1.0\n O O3 4 0.23 0.05 0.5 1.0\n", + "cif_p1": "data_Sr2PbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 6.24\n_cell_length_c 10.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2PbO4\n_chemical_formula_sum 'Sr4 Pb2 O8'\n_cell_volume 227.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.5 0.43 0.82 1.0\n Sr Sr9 1 0.5 0.57 0.18 1.0\n Sr Sr10 1 0.5 0.93 0.68 1.0\n Sr Sr11 1 0.5 0.07 0.32 1.0\n Pb Pb12 1 0.0 0.5 0.5 1.0\n Pb Pb13 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.14 0.81 1.0\n O O1 1 0.0 0.86 0.19 1.0\n O O2 1 0.0 0.64 0.69 1.0\n O O3 1 0.0 0.36 0.31 1.0\n O O4 1 0.5 0.27 0.55 1.0\n O O5 1 0.5 0.73 0.45 1.0\n O O6 1 0.5 0.23 0.05 1.0\n O O7 1 0.5 0.77 0.95 1.0\n", + "zmatrix": "Sr\nSr 1 6.6\nSr 1 3.4 2 58\nSr 2 3.4 1 58 3 -180\nPb 4 3.7 3 29 1 90\nPb 4 3.7 2 76 5 118\nO 1 2.5 5 73 4 -80\nO 2 2.5 5 73 3 -80\nO 5 2.2 3 42 1 54\nO 5 2.2 4 42 2 54\nO 5 2.3 4 46 1 5\nO 5 2.3 3 46 2 5\nO 6 2.3 2 27 4 -82\nO 1 2.5 3 56 9 -110", + "mbid": "mb-log-kvrh-04495", + "atom_sequences": "Sr Sr Sr Sr Pb Pb O O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Sr Pb Pb O O O O O O O O 3.56 6.24 10.24 90 90 90", + "crystal_text_llm": "3.6 6.2 10.2\n90 90 90\nSr\n0.50 0.43 0.82\nSr\n0.50 0.57 0.18\nSr\n0.50 0.93 0.68\nSr\n0.50 0.07 0.32\nPb\n0.00 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.00 0.14 0.81\nO\n0.00 0.86 0.19\nO\n0.00 0.64 0.69\nO\n0.00 0.36 0.31\nO\n0.50 0.27 0.55\nO\n0.50 0.73 0.45\nO\n0.50 0.23 0.05\nO\n0.50 0.77 0.95", + "slices": "Sr Sr Sr Sr Pb Pb O O O O O O O O 0 6 o o o 0 6 + o o 0 8 o o o 0 8 + o o 0 10 o o o 0 12 o o + 0 13 o o o 1 9 o o o 1 9 + o o 1 7 o o o 1 7 + o o 1 12 o o o 1 13 o o - 1 11 o o o 2 8 o o o 2 8 + o o 2 6 o + o 2 6 + + o 2 11 o o o 2 13 o o o 2 10 o + o 3 7 o - o 3 7 + - o 3 9 o o o 3 9 + o o 3 11 o - o 3 12 o o o 3 10 o o o 4 10 - o o 4 10 o o o 4 11 - o o 4 11 o o o 4 9 o o o 4 8 o o o 5 13 - - - 5 13 o - - 5 12 - o o 5 12 o o o 5 7 o - o 5 6 o o - " + }, + { + "local_env": "P4/nmm\nZn (2a) [Zn]1[Sb]2[Zn][Sb]3[Zn@@]42[Sb]1[Zn][Sb]4[Zn]3.[Na].[Na].[Na].[Na]\nNa (2c) [Na][Sb]1[Zn][Sb]([Na])[Zn][Sb]([Zn][Sb]([Zn]1)[Na])[Na].[Na][Sb]\nSb (2c) [Zn][Sb]([Zn])[Zn].[Na].[Na].[Na].[Na].[Na].[Zn]", + "composition": "Na2Sb2Zn2", + "cif_symmetrized": "data_NaZnSb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NaZnSb\n_chemical_formula_sum 'Na2 Zn2 Sb2'\n_cell_volume 150.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.5 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.78 1.0\n", + "cif_p1": "data_NaZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZnSb\n_chemical_formula_sum 'Na2 Zn2 Sb2'\n_cell_volume 150.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.75 0.34 1.0\n Na Na1 1 0.25 0.25 0.66 1.0\n Zn Zn2 1 0.25 0.75 0.0 1.0\n Zn Zn3 1 0.75 0.25 0.0 1.0\n Sb Sb4 1 0.25 0.25 0.22 1.0\n Sb Sb5 1 0.75 0.75 0.78 1.0\n", + "zmatrix": "Na\nNa 1 3.9\nZn 1 3.4 2 95\nZn 3 3.2 1 63 2 -93\nSb 3 2.8 4 56 2 -25\nSb 1 3.3 2 53 5 180", + "mbid": "mb-log-kvrh-04496", + "atom_sequences": "Na Na Zn Zn Sb Sb", + "atom_sequences_plusplus": "Na Na Zn Zn Sb Sb 4.46 4.46 7.56 90 90 90", + "crystal_text_llm": "4.5 4.5 7.6\n90 90 90\nNa\n0.75 0.75 0.34\nNa\n0.25 0.25 0.66\nZn\n0.25 0.75 0.00\nZn\n0.75 0.25 0.00\nSb\n0.25 0.25 0.22\nSb\n0.75 0.75 0.78", + "slices": "Na Na Zn Zn Sb Sb 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "Amm2\nY (1a) [Co]1[C][C]2[Y]345([C]1[Co][C]3[Co]2)[C]1[C][Co][C]4[Co][C]5[Co]1\nCo (1b) [C][C][Co]([C])[C]\nC (2e) [C][C]", + "composition": "C2CoY", + "cif_symmetrized": "data_YCoC2\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.59\n_cell_length_b 4.51\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural YCoC2\n_chemical_formula_sum 'Y2 Co2 C4'\n_cell_volume 97.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 1.0 1.0\n Co Co1 2 0.5 0.0 0.61 1.0\n C C2 4 0.5 0.15 0.3 1.0\n", + "cif_p1": "data_YCoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 106.05\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCoC2\n_chemical_formula_sum 'Y1 Co1 C2'\n_cell_volume 48.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.0 1.0 0.0 1.0\n Co Co2 1 0.5 0.61 0.39 1.0\n C C0 1 0.5 0.15 0.54 1.0\n C C1 1 0.5 0.46 0.85 1.0\n", + "zmatrix": "Y\nCo 1 2.9\nC 2 2.0 1 138\nC 3 1.4 2 70 1 -114", + "mbid": "mb-log-kvrh-04497", + "atom_sequences": "Y Co C C", + "atom_sequences_plusplus": "Y Co C C 3.59 3.75 3.75 106 90 90", + "crystal_text_llm": "3.6 3.8 3.8\n106 90 90\nY\n0.00 1.00 0.00\nCo\n0.50 0.61 0.39\nC\n0.50 0.15 0.54\nC\n0.50 0.46 0.85", + "slices": "Y Co C C 0 3 - o - 0 3 - + - 0 3 o o - 0 3 o + - 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o - 0 1 o o o 0 1 o + o 0 2 - + - 0 2 - + o 0 2 o + - 0 2 o + o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o + o 2 3 o o o " + }, + { + "local_env": "Imma\nCa (2e) [Ca]1[Au]2[Au][Au]3[Au]4[Au][Au]1[Au]1[Ca][Au@]54[Au]1[Au]1[Au]2[Ca][Au@]351\nAu (4h) [Ca]1[Au]2[Ca][Au@@]34[Au]562([Au@@]1([Ca][Au]6[Ca]5)[Ca]3)[Ca]4", + "composition": "Au4Ca2", + "cif_symmetrized": "data_CaAu2\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 4.69\n_cell_length_b 7.14\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural CaAu2\n_chemical_formula_sum 'Ca4 Au8'\n_cell_volume 277.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.25 0.54 1.0\n Au Au1 8 0.0 0.04 0.16 1.0\n", + "cif_p1": "data_CaAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 73.62\n_cell_angle_beta 66.82\n_cell_angle_gamma 66.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAu2\n_chemical_formula_sum 'Ca2 Au4'\n_cell_volume 138.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.54 0.71 0.21 1.0\n Ca Ca1 1 0.46 0.29 0.79 1.0\n Au Au2 1 0.16 0.3 0.38 1.0\n Au Au3 1 0.84 0.7 0.62 1.0\n Au Au4 1 0.16 0.88 0.8 1.0\n Au Au5 1 0.84 0.12 0.2 1.0\n", + "zmatrix": "Ca\nCa 1 3.6\nAu 2 3.3 1 57\nAu 1 3.3 2 57 3 -180\nAu 4 2.8 2 64 1 78\nAu 3 2.8 1 64 2 -78", + "mbid": "mb-log-kvrh-04516", + "atom_sequences": "Ca Ca Au Au Au Au", + "atom_sequences_plusplus": "Ca Ca Au Au Au Au 4.69 5.96 5.96 73 66 66", + "crystal_text_llm": "4.7 6.0 6.0\n73 66 66\nCa\n0.54 0.71 0.21\nCa\n0.46 0.29 0.79\nAu\n0.16 0.30 0.38\nAu\n0.84 0.70 0.62\nAu\n0.16 0.88 0.80\nAu\n0.84 0.12 0.20", + "slices": "Ca Ca Au Au Au Au 0 2 o o o 0 2 o + o 0 2 + o o 0 1 o o o 0 1 o + - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 0 4 + o - 0 5 - + o 0 5 o o o 0 5 o + o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 - o + 1 5 o o o 1 5 o o + 1 2 o o o 1 2 o o + 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 3 - o o 3 4 o o o 3 4 + o o 3 5 o + o 4 5 - + + " + }, + { + "local_env": "Pnma\nPd (4c) [In]1[Pd]2[Pd]3[In]4[Pd]5[Pd@]61[In]1[Pd]7846[In]2[Pd@@]23[Pd]7[Pd@]51[In]82\nPd (4c) [Pd]12[In]3[Pd]456[Pd@@]73[In]3[Pd]89%104[Pd]1[Pd]([In]28)[In]5[Pd@]16[Pd]739[In]%101\nIn (4c) [Pd]1[Pd]2[Pd@]34[Pd]562[Pd]1[Pd@]15[Pd@@]24[Pd@@]43[In]6[Pd@@]12[Pd]4", + "composition": "In4Pd8", + "cif_symmetrized": "data_InPd2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.72\n_cell_length_b 4.28\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural InPd2\n_chemical_formula_sum 'In4 Pd8'\n_cell_volume 205.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.18 0.75 0.4 1.0\n Pd Pd1 4 0.07 0.75 0.73 1.0\n Pd Pd2 4 0.16 0.75 0.07 1.0\n", + "cif_p1": "data_InPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 5.72\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPd2\n_chemical_formula_sum 'In4 Pd8'\n_cell_volume 205.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In8 1 0.25 0.32 0.1 1.0\n In In9 1 0.75 0.68 0.9 1.0\n In In10 1 0.25 0.82 0.4 1.0\n In In11 1 0.75 0.18 0.6 1.0\n Pd Pd0 1 0.25 0.43 0.77 1.0\n Pd Pd1 1 0.75 0.57 0.23 1.0\n Pd Pd2 1 0.25 0.93 0.73 1.0\n Pd Pd3 1 0.75 0.07 0.27 1.0\n Pd Pd4 1 0.75 0.16 0.93 1.0\n Pd Pd5 1 0.25 0.84 0.07 1.0\n Pd Pd6 1 0.75 0.66 0.57 1.0\n Pd Pd7 1 0.25 0.34 0.43 1.0\n", + "zmatrix": "In\nIn 1 7.3\nIn 1 3.8 2 36\nIn 2 3.8 3 63 1 0\nPd 2 2.8 4 50 3 63\nPd 1 2.8 3 50 4 -63\nPd 3 2.8 5 49 2 -50\nPd 4 2.8 6 49 1 50\nPd 4 2.7 5 63 2 61\nPd 3 2.7 6 63 1 -61\nPd 3 2.7 2 30 4 -47\nPd 4 2.7 1 30 3 47", + "mbid": "mb-log-kvrh-04520", + "atom_sequences": "In In In In Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "In In In In Pd Pd Pd Pd Pd Pd Pd Pd 4.28 5.72 8.39 90 90 90", + "crystal_text_llm": "4.3 5.7 8.4\n90 90 90\nIn\n0.25 0.32 0.10\nIn\n0.75 0.68 0.90\nIn\n0.25 0.82 0.40\nIn\n0.75 0.18 0.60\nPd\n0.25 0.43 0.77\nPd\n0.75 0.57 0.23\nPd\n0.25 0.93 0.73\nPd\n0.75 0.07 0.27\nPd\n0.75 0.16 0.93\nPd\n0.25 0.84 0.07\nPd\n0.75 0.66 0.57\nPd\n0.25 0.34 0.43", + "slices": "In In In In Pd Pd Pd Pd Pd Pd Pd Pd 0 8 - o - 0 8 o o - 0 7 - o o 0 7 o o o 0 5 - o o 0 5 o o o 0 9 o - o 0 9 o o o 0 4 o o - 0 11 o o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 9 o o + 1 9 + o + 1 10 o o o 1 5 o o + 1 8 o o o 1 8 o + o 2 5 - o o 2 5 o o o 2 10 - o o 2 10 o o o 2 7 - + o 2 7 o + o 2 11 o o o 2 11 o + o 2 9 o o o 2 6 o o o 3 6 o - o 3 6 + - o 3 11 o o o 3 11 + o o 3 4 o o o 3 4 + o o 3 7 o o o 3 10 o - o 3 10 o o o 3 8 o o o 4 8 - o o 4 8 o o o 4 10 - o o 4 10 o o o 4 11 o o o 4 6 o - o 4 6 o o o 5 11 o o o 5 11 + o o 5 9 o o o 5 9 + o o 5 7 o o o 5 7 o + o 5 10 o o o 6 10 - o o 6 10 o o o 6 8 - + o 6 8 o + o 6 9 o o + 7 9 o - o 7 9 + - o 7 11 o o o 7 11 + o o 7 8 o o - 8 9 o - + 8 9 + - + 10 11 o o o 10 11 + o o " + }, + { + "local_env": "Immm\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1c) O1[Co]2[Sm][Co]1[Sm]2\nCo (1d) [O][Co]([O])([O])([O])([O])[O]\nSm (2i) [O][Sm]([O])([O])([O])([O])[O].[O]\nO (4l) O1[Sm]O[Co]23([Ba]1)[Ba][Sm]3[Sm]2", + "composition": "BaCoO5Sm2", + "cif_symmetrized": "data_BaSm2CoO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.82\n_cell_length_b 5.94\n_cell_length_c 11.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaSm2CoO5\n_chemical_formula_sum 'Ba2 Sm4 Co2 O10'\n_cell_volume 268.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.5 1.0\n Sm Sm1 4 0.0 0.0 0.3 1.0\n Co Co2 2 0.0 0.5 0.0 1.0\n O O3 8 0.0 0.26 0.15 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_BaSm2CoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.94\n_cell_length_c 6.88\n_cell_angle_alpha 115.59\n_cell_angle_beta 106.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSm2CoO5\n_chemical_formula_sum 'Ba1 Sm2 Co1 O5'\n_cell_volume 134.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 1.0 0.0 1.0 1.0\n Sm Sm1 1 0.2 0.7 0.41 1.0\n Sm Sm2 1 0.8 0.3 0.59 1.0\n Co Co3 1 0.5 0.5 0.0 1.0\n O O4 1 0.35 0.11 0.7 1.0\n O O5 1 0.65 0.89 0.3 1.0\n O O6 1 0.65 0.41 0.3 1.0\n O O7 1 0.35 0.59 0.7 1.0\n O O8 1 1.0 0.5 0.0 1.0\n", + "zmatrix": "Ba\nSm 1 7.2\nSm 2 3.7 1 18\nCo 2 3.1 3 85 1 -165\nO 3 2.5 1 52 2 -40\nO 4 2.3 2 53 3 -107\nO 4 2.3 3 1 2 51\nO 2 2.3 3 41 5 44\nO 4 1.9 6 90 7 -90", + "mbid": "mb-log-kvrh-04522", + "atom_sequences": "Ba Sm Sm Co O O O O O", + "atom_sequences_plusplus": "Ba Sm Sm Co O O O O O 3.82 5.94 6.88 115 106 90", + "crystal_text_llm": "3.8 5.9 6.9\n115 106 89\nBa\n1.00 0.00 1.00\nSm\n0.20 0.70 0.41\nSm\n0.80 0.30 0.59\nCo\n0.50 0.50 0.00\nO\n0.35 0.11 0.70\nO\n0.65 0.89 0.30\nO\n0.65 0.41 0.30\nO\n0.35 0.59 0.70\nO\n1.00 0.50 0.00", + "slices": "Ba Sm Sm Co O O O O O 0 7 o - o 0 7 + - o 0 5 o - + 0 5 + - + 0 3 o - + 0 3 o o + 0 3 + - + 0 3 + o + 0 8 o o + 0 8 o - + 0 4 o o o 0 4 + o o 0 6 o o + 0 6 + o + 1 8 - o o 1 6 - o o 1 6 o o o 1 5 - o o 1 5 o o o 1 7 o o o 1 4 o + o 2 5 o - o 2 4 o o o 2 4 + o o 2 6 o o o 2 7 o o o 2 7 + o o 2 8 o o + 3 4 o o - 3 8 - o o 3 8 o o o 3 7 o o - 3 6 o o o 3 5 o o o 4 7 o o o 5 6 o o o " + }, + { + "local_env": "P-1\nPd (1g) [Se][Pd](Br)(Br)[Se]\nSe (2i) Br[Se]Br.Br[Pd].[Br]\nBr (2i) [Se]Br\nBr (2i) [Se]Br\nBr (2i) [Se][Pd]Br.[Se]", + "composition": "Br6PdSe2", + "cif_symmetrized": "data_Pd(SeBr3)2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.04\n_cell_length_b 7.4\n_cell_length_c 9.37\n_cell_angle_alpha 106.47\n_cell_angle_beta 95.81\n_cell_angle_gamma 91.76\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Pd(SeBr3)2\n_chemical_formula_sum 'Pd1 Se2 Br6'\n_cell_volume 332.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.0 0.5 0.5 1.0\n Se Se1 2 0.31 0.71 0.7 1.0\n Br Br2 2 0.08 1.0 0.71 1.0\n Br Br3 2 0.25 0.67 0.93 1.0\n Br Br4 2 0.31 0.62 0.35 1.0\n", + "cif_p1": "data_Pd(SeBr3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 7.4\n_cell_length_c 9.37\n_cell_angle_alpha 106.47\n_cell_angle_beta 95.81\n_cell_angle_gamma 91.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd(SeBr3)2\n_chemical_formula_sum 'Pd1 Se2 Br6'\n_cell_volume 332.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.0 0.5 0.5 1.0\n Se Se0 1 0.69 0.29 0.3 1.0\n Se Se1 1 0.31 0.71 0.7 1.0\n Br Br2 1 0.31 0.62 0.35 1.0\n Br Br3 1 0.69 0.38 0.65 1.0\n Br Br4 1 0.75 0.33 0.07 1.0\n Br Br5 1 0.08 1.0 0.71 1.0\n Br Br6 1 0.92 0.0 0.29 1.0\n Br Br7 1 0.25 0.67 0.93 1.0\n", + "zmatrix": "Pd\nSe 1 4.2\nSe 1 2.4 2 86\nBr 1 2.5 3 77 2 -47\nBr 2 3.1 3 41 1 -118\nBr 2 2.4 4 88 5 -162\nBr 3 2.4 1 98 4 88\nBr 2 2.4 6 100 5 -128\nBr 3 2.4 7 100 5 139", + "mbid": "mb-log-kvrh-04525", + "atom_sequences": "Pd Se Se Br Br Br Br Br Br", + "atom_sequences_plusplus": "Pd Se Se Br Br Br Br Br Br 5.04 7.4 9.37 106 95 91", + "crystal_text_llm": "5.0 7.4 9.4\n106 95 91\nPd\n0.00 0.50 0.50\nSe\n0.69 0.29 0.30\nSe\n0.31 0.71 0.70\nBr\n0.31 0.62 0.35\nBr\n0.69 0.38 0.65\nBr\n0.75 0.33 0.07\nBr\n0.08 1.00 0.71\nBr\n0.92 0.00 0.29\nBr\n0.25 0.67 0.93", + "slices": "Pd Se Se Br Br Br Br Br Br 0 1 - o o 0 4 - o o 0 3 o o o 0 2 o o o 1 7 o o o 1 5 o o o 2 8 o o o 2 6 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [Ag]O[In].[In].[In]", + "composition": "AgInO2", + "cif_symmetrized": "data_InAgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 19.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural InAgO2\n_chemical_formula_sum 'In3 Ag3 O6'\n_cell_volume 184.73\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 3 -0.0 -0.0 0.5 1.0\n Ag Ag1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_InAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.68\n_cell_length_b 6.68\n_cell_length_c 6.68\n_cell_angle_alpha 28.87\n_cell_angle_beta 28.87\n_cell_angle_gamma 28.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgO2\n_chemical_formula_sum 'In1 Ag1 O2'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In3 1 0.5 0.5 0.5 1.0\n Ag Ag2 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "In\nAg 1 9.6\nO 1 7.5 2 180\nO 2 2.1 1 0 3 -90", + "mbid": "mb-log-kvrh-04528", + "atom_sequences": "In Ag O O", + "atom_sequences_plusplus": "In Ag O O 6.68 6.68 6.68 28 28 28", + "crystal_text_llm": "6.7 6.7 6.7\n28 28 28\nIn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "In Ag O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "P-62m\nPt (1a) [Sn]12[Sm@]34[Sn]5[Sm@@]61[Sn]1[Pt]7825[Sn]3[Sm@]1([Sn]47)[Sn]68\nPt (2d) [Sm]1234[Sn@]56[Sm]7891[Pt]1%1046[Sm]46%113[Sm]325[Sm@@]8([Sm@@]74[Sn@@]916)[Sn@]%10%113\nSm (3f) [Sn]1[Pt]2[Sn][Pt]345[Sm]672([Pt]1[Sn]3)[Sn]([Pt]6[Sn]5)[Pt]7[Sn]4\nSn (3g) [Sn]123[Pt]456[Sm]789[Pt]%10%113[Sm]3%12%13[Pt]%14%151[Sm]15([Sm]547[Pt]42([Sm]%12%151[Sn]%10%134)[Sn]9%115)[Sm]683%14", + "composition": "Pt3Sm3Sn3", + "cif_symmetrized": "data_SmSnPt\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural SmSnPt\n_chemical_formula_sum 'Sm3 Sn3 Pt3'\n_cell_volume 205.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.59 0.0 1.0\n Sn Sn1 3 0.0 0.26 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SmSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSnPt\n_chemical_formula_sum 'Sm3 Sn3 Pt3'\n_cell_volume 205.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm3 1 0.41 0.41 0.0 1.0\n Sm Sm4 1 0.59 0.0 0.0 1.0\n Sm Sm5 1 0.0 0.59 0.0 1.0\n Sn Sn0 1 0.0 0.26 0.5 1.0\n Sn Sn1 1 0.74 0.74 0.5 1.0\n Sn Sn2 1 0.26 0.0 0.5 1.0\n Pt Pt6 1 0.33 0.67 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sm\nSm 1 4.0\nSm 1 4.0 2 155\nSn 3 3.3 1 55 2 50\nSn 1 3.3 4 96 2 -103\nSn 2 3.3 4 24 1 160\nPt 5 2.9 4 30 1 113\nPt 4 2.8 6 53 1 71\nPt 5 2.9 6 30 1 -113", + "mbid": "mb-log-kvrh-04539", + "atom_sequences": "Sm Sm Sm Sn Sn Sn Pt Pt Pt", + "atom_sequences_plusplus": "Sm Sm Sm Sn Sn Sn Pt Pt Pt 7.6 7.6 4.11 90 90 120", + "crystal_text_llm": "7.6 7.6 4.1\n90 90 119\nSm\n0.41 0.41 0.00\nSm\n0.59 0.00 0.00\nSm\n0.00 0.59 0.00\nSn\n0.00 0.26 0.50\nSn\n0.74 0.74 0.50\nSn\n0.26 0.00 0.50\nPt\n0.33 0.67 0.50\nPt\n0.00 0.00 0.00\nPt\n0.67 0.33 0.50", + "slices": "Sm Sm Sm Sn Sn Sn Pt Pt Pt 0 3 o o - 0 3 o o o 0 7 o o o 0 6 o o - 0 6 o o o 0 8 o o - 0 8 o o o 0 5 o o - 0 5 o o o 0 4 o o - 0 4 o o o 1 6 o - - 1 6 o - o 1 8 o o - 1 8 o o o 1 5 o o - 1 5 o o o 1 4 o - - 1 4 o - o 1 3 + o - 1 3 + o o 1 7 + o o 2 8 - o - 2 8 - o o 2 4 - o - 2 4 - o o 2 7 o + o 2 3 o o - 2 3 o o o 2 5 o + - 2 5 o + o 2 6 o o - 2 6 o o o 3 8 - o o 3 7 o o o 3 7 o o + 3 5 o o o 3 4 - - o 3 6 o o o 4 6 o o o 4 8 o o o 4 7 + + o 4 7 + + + 4 5 + + o 5 7 o o o 5 7 o o + 5 6 o - o 5 8 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Nd]345[Nd]671[Nd@@]15[Nd@@]58[Nd@]94[Nd]423[Nd@]26[Nd@@]37[Nd@]18[Nd@@]13[Nd@@]42[Nd@]591\nN (1b) [N@@]123[Nd]456[Nd]781[Nd]124[Nd@@]26[Nd]357[Nd@@]812\nNd (3c) [N][Nd][N]", + "composition": "InNNd3", + "cif_symmetrized": "data_Nd3InN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Nd3InN\n_chemical_formula_sum 'Nd3 In1 N1'\n_cell_volume 128.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Nd3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3InN\n_chemical_formula_sum 'Nd3 In1 N1'\n_cell_volume 128.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Nd Nd3 1 0.0 0.5 0.5 1.0\n Nd Nd4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Nd\nNd 1 3.6\nNd 1 3.6 2 60\nIn 1 3.6 2 60 3 71\nN 1 2.5 2 45 3 -55", + "mbid": "mb-log-kvrh-04552", + "atom_sequences": "Nd Nd Nd In N", + "atom_sequences_plusplus": "Nd Nd Nd In N 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nNd\n0.50 0.50 0.00\nNd\n0.00 0.50 0.50\nNd\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Nd Nd Nd In N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Nb@]123[Pd]456[Nb]781[Pd]193[Si]3%1068[Pd]624[Nb@]21[Pd]1%106[Nb]573[Nb@]921\nNb (4c) [Pd]12[Nb@@]34[Si]562[Nb]2789[Si@@]%101[Pd]1[Si@@]42[Pd@]23[Nb@]35[Pd@@]67[Si@]49[Pd@]%101[Pd]4[Si@]823\nPd (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Pd]5%1343[Si]321[Pd]8%105[Nb]%11%123[Pd]796%13", + "composition": "Nb4Pd4Si4", + "cif_symmetrized": "data_NbSiPd\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.48\n_cell_length_b 3.8\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural NbSiPd\n_chemical_formula_sum 'Nb4 Si4 Pd4'\n_cell_volume 184.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.03 0.75 0.67 1.0\n Si Si1 4 0.23 0.25 0.87 1.0\n Pd Pd2 4 0.15 0.75 0.06 1.0\n", + "cif_p1": "data_NbSiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 6.48\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiPd\n_chemical_formula_sum 'Nb4 Si4 Pd4'\n_cell_volume 184.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.53 0.17 1.0\n Nb Nb5 1 0.25 0.97 0.67 1.0\n Nb Nb6 1 0.75 0.03 0.33 1.0\n Nb Nb7 1 0.25 0.47 0.83 1.0\n Si Si0 1 0.25 0.23 0.13 1.0\n Si Si1 1 0.25 0.73 0.37 1.0\n Si Si2 1 0.75 0.77 0.87 1.0\n Si Si3 1 0.75 0.27 0.63 1.0\n Pd Pd8 1 0.25 0.85 0.06 1.0\n Pd Pd9 1 0.25 0.35 0.44 1.0\n Pd Pd10 1 0.75 0.65 0.56 1.0\n Pd Pd11 1 0.75 0.15 0.94 1.0\n", + "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.5 2 105\nNb 2 3.5 3 46 1 -180\nSi 1 2.7 3 52 4 -94\nSi 2 2.7 1 22 5 -37\nSi 4 2.7 2 52 6 117\nSi 3 2.7 4 22 7 37\nPd 6 2.4 1 68 5 -96\nPd 5 2.4 8 30 6 -43\nPd 7 2.4 6 30 8 43\nPd 8 2.4 4 68 7 96", + "mbid": "mb-log-kvrh-04568", + "atom_sequences": "Nb Nb Nb Nb Si Si Si Si Pd Pd Pd Pd", + "atom_sequences_plusplus": "Nb Nb Nb Nb Si Si Si Si Pd Pd Pd Pd 3.8 6.48 7.49 90 90 90", + "crystal_text_llm": "3.8 6.5 7.5\n90 90 90\nNb\n0.75 0.53 0.17\nNb\n0.25 0.97 0.67\nNb\n0.75 0.03 0.33\nNb\n0.25 0.47 0.83\nSi\n0.25 0.23 0.13\nSi\n0.25 0.73 0.37\nSi\n0.75 0.77 0.87\nSi\n0.75 0.27 0.63\nPd\n0.25 0.85 0.06\nPd\n0.25 0.35 0.44\nPd\n0.75 0.65 0.56\nPd\n0.75 0.15 0.94", + "slices": "Nb Nb Nb Nb Si Si Si Si Pd Pd Pd Pd 0 4 o o o 0 4 + o o 0 3 o o - 0 3 + o - 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 5 o o o 0 5 + o o 0 11 o o - 0 6 o o - 0 10 o o o 1 10 - o o 1 10 o o o 1 6 - o o 1 6 o o o 1 7 - + o 1 7 o + o 1 2 - + o 1 2 o + o 1 11 - + o 1 11 o + o 1 5 o o o 1 8 o o + 1 9 o + o 2 8 o - o 2 8 + - o 2 5 o - o 2 5 + - o 2 4 o o o 2 4 + o o 2 9 o o o 2 9 + o o 2 10 o - o 2 11 o o - 2 7 o o o 3 7 - o o 3 7 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 9 o o o 3 4 o o + 3 8 o o + 4 11 - o - 4 11 o o - 4 8 o - o 4 9 o o o 5 10 - o o 5 10 o o o 5 9 o o o 5 8 o o o 6 8 o o + 6 8 + o + 6 10 o o o 6 11 o + o 7 9 o o o 7 9 + o o 7 11 o o o 7 10 o o o 8 11 - + - 8 11 o + - 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Pnma\nS (4c) S1[Nd]234[Nd]561[S]173[Nd]384[Nd]61([S@@]5[Nd@]7(S2)S8)S3\nS (4c) S1[Nd][S]234[Nd]1[S]([Nd]3)[Nd]4S[Nd]2\nS (4c) [Nd][S]12([Nd])[Nd]3S[Nd]452([Nd]1(S4)S5)S3\nNd (4c) [S][Nd]([S])([S])([S])([S])[S].[S]\nNd (4c) [S][Nd]([S])([S])([S])([S])[S].[S].[S]", + "composition": "Nd8S12", + "cif_symmetrized": "data_Nd2S3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.51\n_cell_length_b 4.06\n_cell_length_c 15.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Nd2S3\n_chemical_formula_sum 'Nd8 S12'\n_cell_volume 478.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.14 0.25 0.8 1.0\n Nd Nd1 4 0.24 0.75 0.54 1.0\n S S2 4 0.01 0.25 0.61 1.0\n S S3 4 0.13 0.75 0.93 1.0\n S S4 4 0.15 0.25 0.22 1.0\n", + "cif_p1": "data_Nd2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 7.51\n_cell_length_c 15.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2S3\n_chemical_formula_sum 'Nd8 S12'\n_cell_volume 478.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd12 1 0.75 0.74 0.04 1.0\n Nd Nd13 1 0.25 0.26 0.96 1.0\n Nd Nd14 1 0.75 0.24 0.46 1.0\n Nd Nd15 1 0.25 0.76 0.54 1.0\n Nd Nd16 1 0.25 0.64 0.3 1.0\n Nd Nd17 1 0.75 0.36 0.7 1.0\n Nd Nd18 1 0.25 0.14 0.2 1.0\n Nd Nd19 1 0.75 0.86 0.8 1.0\n S S0 1 0.25 0.51 0.11 1.0\n S S1 1 0.75 0.49 0.89 1.0\n S S2 1 0.25 0.01 0.39 1.0\n S S3 1 0.75 0.99 0.61 1.0\n S S4 1 0.75 0.85 0.22 1.0\n S S5 1 0.25 0.15 0.78 1.0\n S S6 1 0.75 0.35 0.28 1.0\n S S7 1 0.25 0.65 0.72 1.0\n S S8 1 0.25 0.87 0.93 1.0\n S S9 1 0.75 0.13 0.07 1.0\n S S10 1 0.25 0.37 0.57 1.0\n S S11 1 0.75 0.63 0.43 1.0\n", + "zmatrix": "Nd\nNd 1 14.9\nNd 1 7.5 2 18\nNd 3 4.7 2 65 1 0\nNd 4 4.0 3 61 1 20\nNd 3 4.0 4 61 2 -20\nNd 5 4.0 3 64 1 65\nNd 6 4.0 4 64 2 -65\nS 1 2.8 5 43 7 34\nS 2 2.8 6 43 8 -34\nS 3 2.8 7 43 5 126\nS 4 2.8 8 43 6 -126\nS 5 2.8 1 39 9 179\nS 6 2.8 2 39 10 -179\nS 7 2.8 3 39 5 56\nS 8 2.8 4 39 6 -56\nS 8 3.0 10 72 16 86\nS 7 3.0 9 72 15 -86\nS 3 2.9 6 48 4 -43\nS 4 2.9 5 48 3 43", + "mbid": "mb-log-kvrh-04573", + "atom_sequences": "Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S", + "atom_sequences_plusplus": "Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S 4.06 7.51 15.68 90 90 90", + "crystal_text_llm": "4.1 7.5 15.7\n90 90 90\nNd\n0.75 0.74 0.04\nNd\n0.25 0.26 0.96\nNd\n0.75 0.24 0.46\nNd\n0.25 0.76 0.54\nNd\n0.25 0.64 0.30\nNd\n0.75 0.36 0.70\nNd\n0.25 0.14 0.20\nNd\n0.75 0.86 0.80\nS\n0.25 0.51 0.11\nS\n0.75 0.49 0.89\nS\n0.25 0.01 0.39\nS\n0.75 0.99 0.61\nS\n0.75 0.85 0.22\nS\n0.25 0.15 0.78\nS\n0.75 0.35 0.28\nS\n0.25 0.65 0.72\nS\n0.25 0.87 0.93\nS\n0.75 0.13 0.07\nS\n0.25 0.37 0.57\nS\n0.75 0.63 0.43", + "slices": "Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S 0 8 o o o 0 8 + o o 0 16 o o - 0 16 + o - 0 9 o o - 0 17 o + o 0 12 o o o 1 17 - o + 1 17 o o + 1 9 - o o 1 9 o o o 1 13 o o o 1 16 o - o 1 8 o o + 2 10 o o o 2 10 + o o 2 18 o o o 2 18 + o o 2 11 o - o 2 19 o o o 2 14 o o o 3 19 - o o 3 19 o o o 3 11 - o o 3 11 o o o 3 18 o o o 3 15 o o o 3 10 o + o 4 14 - o o 4 14 o o o 4 19 - o o 4 19 o o o 4 12 - o o 4 12 o o o 4 8 o o o 4 10 o + o 5 13 o o o 5 13 + o o 5 18 o o o 5 18 + o o 5 15 o o o 5 15 + o o 5 11 o - o 5 9 o o o 6 17 - o o 6 17 o o o 6 12 - - o 6 12 o - o 6 14 - o o 6 14 o o o 6 10 o o o 6 8 o o o 7 15 o o o 7 15 + o o 7 13 o + o 7 13 + + o 7 16 o o o 7 16 + o o 7 9 o o o 7 11 o o o 8 17 - o o 8 17 o o o 8 14 - o o 8 14 o o o 9 15 o o o 9 15 + o o 9 16 o o o 9 16 + o o 10 12 - - o 10 12 o - o 10 19 - - o 10 19 o - o 11 18 o + o 11 18 + + o 11 13 o + o 11 13 + + o 12 17 o + o 13 16 o - o 14 19 o o o 15 18 o o o 16 17 - + + 16 17 o + + 18 19 - o o 18 19 o o o " + }, + { + "local_env": "P-62m\nPd (1a) [Sn]12[Pr@]34[Sn]5[Pr@@]61[Sn]1[Pd]7825[Sn]3[Pr@]1([Sn]47)[Sn]68\nPd (2d) [Sn@@]123[Pr@]45[Pr]672[Pr]2893[Pd]3%10%111[Pr]142[Pr]25([Sn@]831)[Sn@]6%10[Pr]79%112\nPr (3f) [Sn]1[Pd]2[Sn][Pd]345[Pr]672([Pd]1[Sn]3)[Pd]([Sn]7[Pd]6[Sn]4)[Sn]5\nSn (3g) [Pr]1234[Pr]567[Sn]81[Pd]193[Pr]3%10%11[Pr]%12%132[Pd]245[Pr]46%12[Pd]53%13[Sn]92[Pd]278[Sn]1%10[Pr]%11452", + "composition": "Pd3Pr3Sn3", + "cif_symmetrized": "data_PrSnPd\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural PrSnPd\n_chemical_formula_sum 'Pr3 Sn3 Pd3'\n_cell_volume 214.37\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 0.0 0.59 0.0 1.0\n Sn Sn1 3 0.0 0.25 0.5 1.0\n Pd Pd2 2 0.33 0.67 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSnPd\n_chemical_formula_sum 'Pr3 Sn3 Pd3'\n_cell_volume 214.37\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.0 0.59 0.0 1.0\n Pr Pr7 1 0.41 0.41 0.0 1.0\n Pr Pr8 1 0.59 0.0 0.0 1.0\n Sn Sn3 1 0.75 0.75 0.5 1.0\n Sn Sn4 1 0.0 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.0 0.5 1.0\n Pd Pd0 1 0.67 0.33 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n Pd Pd2 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Pr\nPr 1 4.0\nPr 2 4.0 1 154\nSn 2 3.3 3 100 1 141\nSn 1 3.3 2 55 4 -91\nSn 3 3.3 5 24 2 159\nPd 4 2.9 6 30 3 -39\nPd 5 2.8 6 54 2 71\nPd 5 2.9 4 30 2 -112", + "mbid": "mb-log-kvrh-04575", + "atom_sequences": "Pr Pr Pr Sn Sn Sn Pd Pd Pd", + "atom_sequences_plusplus": "Pr Pr Pr Sn Sn Sn Pd Pd Pd 7.7 7.7 4.17 90 90 120", + "crystal_text_llm": "7.7 7.7 4.2\n90 90 119\nPr\n0.00 0.59 0.00\nPr\n0.41 0.41 0.00\nPr\n0.59 0.00 0.00\nSn\n0.75 0.75 0.50\nSn\n0.00 0.25 0.50\nSn\n0.25 0.00 0.50\nPd\n0.67 0.33 0.50\nPd\n0.00 0.00 0.00\nPd\n0.33 0.67 0.50", + "slices": "Pr Pr Pr Sn Sn Sn Pd Pd Pd 0 6 - o - 0 6 - o o 0 3 - o - 0 3 - o o 0 7 o + o 0 4 o o - 0 4 o o o 0 5 o + - 0 5 o + o 0 8 o o - 0 8 o o o 1 4 o o - 1 4 o o o 1 7 o o o 1 8 o o - 1 8 o o o 1 6 o o - 1 6 o o o 1 5 o o - 1 5 o o o 1 3 o o - 1 3 o o o 2 8 o - - 2 8 o - o 2 6 o o - 2 6 o o o 2 5 o o - 2 5 o o o 2 3 o - - 2 3 o - o 2 4 + o - 2 4 + o o 2 7 + o o 3 8 o o o 3 6 o o o 3 7 + + o 3 7 + + + 3 5 + + o 3 4 + + o 4 6 - o o 4 7 o o o 4 7 o o + 4 5 o o o 4 8 o o o 5 7 o o o 5 7 o o + 5 8 o - o 5 6 o o o " + }, + { + "local_env": "Pnma\nSn (4c) [Ca]1[Ca][Sn]2([Ca]1)[Ca][Ca][Ca]2.[Ca].[Ca].[Ca]\nCa (4c) [Ca][Sn@]12[Ca][Sn][Ca][Sn@]([Ca]1)([Ca]2)[Ca].[Ca][Sn][Ca].[Ca]\nCa (4c) [Sn]1[Ca][Sn]2[Ca][Sn]3[Ca][Sn@@]4([Ca]1)[Ca][Sn@]([Ca]2)([Ca]4)[Ca]3.[Ca]", + "composition": "Ca8Sn4", + "cif_symmetrized": "data_Ca2Sn\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.92\n_cell_length_b 5.08\n_cell_length_c 9.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ca2Sn\n_chemical_formula_sum 'Ca8 Sn4'\n_cell_volume 387.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.02 0.25 0.18 1.0\n Ca Ca1 4 0.16 0.25 0.57 1.0\n Sn Sn2 4 0.25 0.25 0.89 1.0\n", + "cif_p1": "data_Ca2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 7.92\n_cell_length_c 9.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Sn\n_chemical_formula_sum 'Ca8 Sn4'\n_cell_volume 387.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.34 0.93 1.0\n Ca Ca1 1 0.25 0.66 0.07 1.0\n Ca Ca2 1 0.75 0.84 0.57 1.0\n Ca Ca3 1 0.25 0.16 0.43 1.0\n Ca Ca4 1 0.75 0.48 0.32 1.0\n Ca Ca5 1 0.25 0.52 0.68 1.0\n Ca Ca6 1 0.75 0.98 0.18 1.0\n Ca Ca7 1 0.25 0.02 0.82 1.0\n Sn Sn8 1 0.75 0.75 0.89 1.0\n Sn Sn9 1 0.25 0.25 0.11 1.0\n Sn Sn10 1 0.75 0.25 0.61 1.0\n Sn Sn11 1 0.25 0.75 0.39 1.0\n", + "zmatrix": "Ca\nCa 1 9.0\nCa 1 5.3 2 36\nCa 2 5.3 1 36 3 -180\nCa 4 3.7 2 46 3 -43\nCa 3 3.7 1 46 4 43\nCa 2 3.7 3 43 5 -110\nCa 1 3.7 4 43 6 110\nSn 3 3.2 1 36 6 108\nSn 4 3.2 2 36 5 -108\nSn 4 3.2 1 27 5 40\nSn 3 3.2 2 27 6 -40", + "mbid": "mb-log-kvrh-04577", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn 5.08 7.92 9.62 90 90 90", + "crystal_text_llm": "5.1 7.9 9.6\n90 90 90\nCa\n0.75 0.34 0.93\nCa\n0.25 0.66 0.07\nCa\n0.75 0.84 0.57\nCa\n0.25 0.16 0.43\nCa\n0.75 0.48 0.32\nCa\n0.25 0.52 0.68\nCa\n0.75 0.98 0.18\nCa\n0.25 0.02 0.82\nSn\n0.75 0.75 0.89\nSn\n0.25 0.25 0.11\nSn\n0.75 0.25 0.61\nSn\n0.25 0.75 0.39", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn 0 7 o o o 0 7 + o o 0 9 o o + 0 9 + o + 0 5 o o o 0 5 + o o 0 1 o o + 0 1 + o + 0 10 o o o 0 6 o - + 0 8 o o o 0 4 o o + 1 4 - o o 1 4 o o o 1 8 - o - 1 8 o o - 1 6 - o o 1 6 o o o 1 5 o o - 1 9 o o o 1 7 o + - 1 11 o o o 2 11 o o o 2 11 + o o 2 5 o o o 2 5 + o o 2 3 o + o 2 3 + + o 2 7 o + o 2 7 + + o 2 4 o o o 2 8 o o o 2 6 o o o 2 10 o + o 3 6 - - o 3 6 o - o 3 4 - o o 3 4 o o o 3 10 - o o 3 10 o o o 3 11 o - o 3 7 o o o 3 9 o o o 3 5 o o o 4 9 o o o 4 9 + o o 4 11 o o o 4 11 + o o 4 6 o - o 4 6 o o o 4 10 o o o 5 10 - o o 5 10 o o o 5 8 - o o 5 8 o o o 5 7 o o o 5 7 o + o 5 11 o o o 6 11 o o o 6 11 + o o 6 9 o + o 6 9 + + o 6 8 o o - 7 8 - - o 7 8 o - o 7 10 - o o 7 10 o o o 7 9 o o + " + }, + { + "local_env": "I4/mcm\nCs (2a) F[Cs].[F].[F].[F].[F].[F].[F].[F]\nH (2d) [F].F\nF (4h) F", + "composition": "Cs2F4H2", + "cif_symmetrized": "data_CsHF2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.24\n_cell_length_b 6.24\n_cell_length_c 7.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural CsHF2\n_chemical_formula_sum 'Cs4 H4 F8'\n_cell_volume 308.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.25 1.0\n H H1 4 0.0 0.5 0.0 1.0\n F F2 8 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_CsHF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 5.93\n_cell_angle_alpha 96.12\n_cell_angle_beta 116.53\n_cell_angle_gamma 116.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHF2\n_chemical_formula_sum 'Cs2 H2 F4'\n_cell_volume 154.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.0 0.75 0.75 1.0\n Cs Cs7 1 0.0 0.25 0.25 1.0\n H H0 1 0.5 0.5 0.0 1.0\n H H1 1 0.5 0.0 0.5 1.0\n F F2 1 0.24 0.37 0.87 1.0\n F F3 1 0.5 0.87 0.63 1.0\n F F4 1 0.76 0.63 0.13 1.0\n F F5 1 0.5 0.13 0.37 1.0\n", + "zmatrix": "Cs\nCs 1 4.0\nH 2 3.7 1 122\nH 2 3.7 3 73 1 -118\nF 2 3.1 1 51 4 20\nF 1 3.1 2 51 5 90\nF 3 1.2 6 90 2 -145\nF 4 1.2 2 53 3 0", + "mbid": "mb-log-kvrh-04591", + "atom_sequences": "Cs Cs H H F F F F", + "atom_sequences_plusplus": "Cs Cs H H F F F F 5.93 5.93 5.93 96 116 116", + "crystal_text_llm": "5.9 5.9 5.9\n96 116 116\nCs\n0.00 0.75 0.75\nCs\n0.00 0.25 0.25\nH\n0.50 0.50 0.00\nH\n0.50 0.00 0.50\nF\n0.24 0.37 0.87\nF\n0.50 0.87 0.63\nF\n0.76 0.63 0.13\nF\n0.50 0.13 0.37", + "slices": "Cs Cs H H F F F F 0 7 - o o 0 7 o + + 0 6 - o o 0 6 - o + 0 2 - o o 0 2 - o + 0 2 o o + 0 2 o + + 0 3 - o o 0 3 - + o 0 3 o + o 0 3 o + + 0 4 o + o 0 4 o o o 0 5 - o o 0 5 o o o 1 3 - o - 1 3 - o o 1 3 o o o 1 3 o + o 1 5 - - - 1 5 o o o 1 7 - o o 1 7 o o o 1 2 - - o 1 2 - o o 1 2 o o o 1 2 o o + 1 6 - o o 1 6 - - o 1 4 o o - 1 4 o o o 2 4 o o - 2 6 o o o 3 7 o o o 3 5 o - o " + }, + { + "local_env": "I4/mmm\nTi (1a) [H].[H].[TiH6]\nH (2d) [TiH].[TiH].[TiH2].[TiH3]", + "composition": "H2Ti", + "cif_symmetrized": "data_TiH2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TiH2\n_chemical_formula_sum 'Ti2 H4'\n_cell_volume 43.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n H H1 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_TiH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 3.1\n_cell_angle_alpha 93.69\n_cell_angle_beta 117.89\n_cell_angle_gamma 117.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiH2\n_chemical_formula_sum 'Ti1 H2'\n_cell_volume 21.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n H H1 1 0.5 0.25 0.75 1.0\n H H2 1 0.5 0.75 0.25 1.0\n", + "zmatrix": "Ti\nH 1 1.9\nH 1 1.9 2 72", + "mbid": "mb-log-kvrh-04603", + "atom_sequences": "Ti H H", + "atom_sequences_plusplus": "Ti H H 3.1 3.1 3.1 93 117 117", + "crystal_text_llm": "3.1 3.1 3.1\n93 117 117\nTi\n0.00 0.00 0.00\nH\n0.50 0.25 0.75\nH\n0.50 0.75 0.25", + "slices": "Ti H H 0 2 - - - 0 2 - - o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o o o 1 2 o o + 1 2 o - o 1 2 o - + 1 2 + o + " + }, + { + "local_env": "Pnma\nCa (4a) [O][Ca][O].[O].[O].[O].[O]\nO (4c) O=[Si]\nO (4c) [Ca]O[Si]1[Ca][Ca]1\nCa (4c) [O][Ca][O].[O].[O].[O].[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (8d) [O][Si]", + "composition": "Ca8O16Si4", + "cif_symmetrized": "data_Ca2SiO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 11.34\n_cell_length_b 6.81\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 395.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.0 1.0\n Ca Ca1 4 0.22 0.25 0.51 1.0\n Si Si2 4 0.1 0.75 0.57 1.0\n O O3 8 0.16 0.56 0.7 1.0\n O O4 4 0.04 0.25 0.3 1.0\n O O5 4 0.09 0.75 0.25 1.0\n", + "cif_p1": "data_Ca2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.81\n_cell_length_c 11.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 395.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca20 1 0.49 0.75 0.22 1.0\n Ca Ca21 1 0.99 0.25 0.28 1.0\n Ca Ca22 1 0.51 0.25 0.78 1.0\n Ca Ca23 1 0.01 0.75 0.72 1.0\n Ca Ca24 1 0.5 0.5 0.5 1.0\n Ca Ca25 1 0.0 0.5 0.0 1.0\n Ca Ca26 1 0.5 0.0 0.5 1.0\n Ca Ca27 1 0.0 0.0 0.0 1.0\n Si Si16 1 0.93 0.75 0.4 1.0\n Si Si17 1 0.43 0.25 0.1 1.0\n Si Si18 1 0.07 0.25 0.6 1.0\n Si Si19 1 0.57 0.75 0.9 1.0\n O O0 1 0.2 0.44 0.66 1.0\n O O1 1 0.7 0.56 0.84 1.0\n O O2 1 0.8 0.94 0.34 1.0\n O O3 1 0.3 0.06 0.16 1.0\n O O4 1 0.8 0.56 0.34 1.0\n O O5 1 0.3 0.44 0.16 1.0\n O O6 1 0.2 0.06 0.66 1.0\n O O7 1 0.7 0.94 0.84 1.0\n O O8 1 0.8 0.75 0.54 1.0\n O O9 1 0.3 0.25 0.96 1.0\n O O10 1 0.2 0.25 0.46 1.0\n O O11 1 0.7 0.75 0.04 1.0\n O O12 1 0.25 0.75 0.91 1.0\n O O13 1 0.75 0.25 0.59 1.0\n O O14 1 0.75 0.25 0.09 1.0\n O O15 1 0.25 0.75 0.41 1.0\n", + "zmatrix": "Ca\nCa 1 4.3\nCa 2 6.2 1 85\nCa 3 4.3 1 59 2 180\nCa 1 3.6 3 0 2 1\nCa 1 3.9 5 111 2 87\nCa 5 3.4 3 62 2 44\nCa 6 3.4 1 116 7 -22\nSi 5 3.0 1 54 2 71\nSi 6 3.0 8 55 2 6\nSi 5 3.0 7 55 3 -64\nSi 4 3.6 3 55 5 -109\nO 11 1.7 4 30 5 49\nO 12 1.7 3 30 13 -120\nO 9 1.7 1 53 5 -130\nO 10 1.7 8 54 6 134\nO 9 1.7 2 30 5 -49\nO 10 1.7 1 30 6 -49\nO 11 1.7 7 54 3 -56\nO 12 1.7 14 106 4 -95\nO 9 1.7 5 51 17 -170\nO 3 2.3 14 87 13 -101\nO 11 1.7 5 51 7 -56\nO 1 2.3 18 87 15 109\nO 12 1.6 4 37 14 -127\nO 5 2.4 7 44 3 50\nO 10 1.6 2 37 16 -127\nO 5 2.4 1 43 21 93", + "mbid": "mb-log-kvrh-04606", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 5.12 6.81 11.34 90 90 90", + "crystal_text_llm": "5.1 6.8 11.3\n90 90 90\nCa\n0.49 0.75 0.22\nCa\n0.99 0.25 0.28\nCa\n0.51 0.25 0.78\nCa\n0.01 0.75 0.72\nCa\n0.50 0.50 0.50\nCa\n0.00 0.50 0.00\nCa\n0.50 0.00 0.50\nCa\n0.00 0.00 0.00\nSi\n0.93 0.75 0.40\nSi\n0.43 0.25 0.10\nSi\n0.07 0.25 0.60\nSi\n0.57 0.75 0.90\nO\n0.20 0.44 0.66\nO\n0.70 0.56 0.84\nO\n0.80 0.94 0.34\nO\n0.30 0.06 0.16\nO\n0.80 0.56 0.34\nO\n0.30 0.44 0.16\nO\n0.20 0.06 0.66\nO\n0.70 0.94 0.84\nO\n0.80 0.75 0.54\nO\n0.30 0.25 0.96\nO\n0.20 0.25 0.46\nO\n0.70 0.75 0.04\nO\n0.25 0.75 0.91\nO\n0.75 0.25 0.59\nO\n0.75 0.25 0.09\nO\n0.25 0.75 0.41", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Si Si Si Si O O O O O O O O O O O O O O O O 0 17 o o o 0 15 o + o 0 27 o o o 0 16 o o o 0 23 o o o 0 14 o o o 1 14 o - o 1 26 o o o 1 16 o o o 1 15 + o o 1 17 + o o 1 22 + o o 2 18 o o o 2 12 o o o 2 21 o o o 2 19 o - o 2 25 o o o 2 13 o o o 3 13 - o o 3 20 - o o 3 19 - o o 3 12 o o o 3 18 o + o 3 24 o o o 4 22 o o o 4 12 o o o 4 27 o o o 4 25 o o o 4 16 o o o 4 20 o o o 5 26 - o o 5 13 - o - 5 23 - o o 5 21 o o - 5 17 o o o 5 24 o o - 6 27 o - o 6 22 o o o 6 18 o o o 6 14 o - o 6 20 o - o 6 25 o o o 7 19 - - - 7 23 - - o 7 26 - o o 7 24 o - - 7 21 o o - 7 15 o o o 8 16 o o o 8 14 o o o 8 20 o o o 8 27 + o o 9 15 o o o 9 21 o o - 9 17 o o o 9 26 o o o 10 25 - o o 10 18 o o o 10 22 o o o 10 12 o o o 11 24 o o o 11 13 o o o 11 19 o o o 11 23 o o + " + }, + { + "local_env": "Pnma\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=S", + "composition": "K8O16S4", + "cif_symmetrized": "data_K2SO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.6\n_cell_length_b 5.87\n_cell_length_c 10.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural K2SO4\n_chemical_formula_sum 'K8 S4 O16'\n_cell_volume 457.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.01 0.75 0.7 1.0\n K K1 4 0.17 0.25 0.91 1.0\n S S2 4 0.23 0.25 0.58 1.0\n O O3 8 0.2 0.54 0.15 1.0\n O O4 4 0.04 0.25 0.58 1.0\n O O5 4 0.2 0.75 0.94 1.0\n", + "cif_p1": "data_K2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 7.6\n_cell_length_c 10.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SO4\n_chemical_formula_sum 'K8 S4 O16'\n_cell_volume 457.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K20 1 0.75 0.51 0.2 1.0\n K K21 1 0.25 0.49 0.8 1.0\n K K22 1 0.75 0.01 0.3 1.0\n K K23 1 0.25 0.99 0.7 1.0\n K K24 1 0.25 0.17 0.09 1.0\n K K25 1 0.75 0.83 0.91 1.0\n K K26 1 0.25 0.67 0.41 1.0\n K K27 1 0.75 0.33 0.59 1.0\n S S16 1 0.25 0.73 0.08 1.0\n S S17 1 0.75 0.27 0.92 1.0\n S S18 1 0.25 0.23 0.42 1.0\n S S19 1 0.75 0.77 0.58 1.0\n O O0 1 0.96 0.2 0.85 1.0\n O O1 1 0.46 0.8 0.15 1.0\n O O2 1 0.54 0.7 0.65 1.0\n O O3 1 0.04 0.3 0.35 1.0\n O O4 1 0.04 0.8 0.15 1.0\n O O5 1 0.54 0.2 0.85 1.0\n O O6 1 0.46 0.3 0.35 1.0\n O O7 1 0.96 0.7 0.65 1.0\n O O8 1 0.25 0.8 0.94 1.0\n O O9 1 0.75 0.2 0.06 1.0\n O O10 1 0.25 0.3 0.56 1.0\n O O11 1 0.75 0.7 0.44 1.0\n O O12 1 0.75 0.96 0.58 1.0\n O O13 1 0.25 0.04 0.42 1.0\n O O14 1 0.75 0.46 0.92 1.0\n O O15 1 0.25 0.54 0.08 1.0\n", + "zmatrix": "K\nK 1 6.8\nK 1 3.9 2 76\nK 2 3.9 1 76 3 -180\nK 3 3.9 1 63 2 95\nK 4 3.9 2 63 1 -95\nK 4 3.8 1 25 2 -72\nK 3 3.8 2 25 1 72\nS 7 3.4 1 59 5 -69\nS 8 3.4 2 59 6 69\nS 7 3.4 5 42 8 -44\nS 8 3.4 6 42 7 44\nO 10 1.5 8 65 2 -178\nO 9 1.5 1 48 7 77\nO 12 1.5 2 12 4 -21\nO 11 1.5 5 65 7 64\nO 9 1.5 14 109 7 49\nO 10 1.5 13 109 2 51\nO 11 1.5 16 109 1 -5\nO 12 1.5 15 109 6 49\nO 2 2.8 4 47 6 59\nO 1 2.8 3 47 5 -59\nO 11 1.5 16 109 19 119\nO 12 1.5 20 109 15 -119\nO 12 1.5 15 110 20 -121\nO 11 1.5 16 110 19 -121\nO 10 1.5 13 110 18 -121\nO 9 1.5 14 110 17 -121", + "mbid": "mb-log-kvrh-04619", + "atom_sequences": "K K K K K K K K S S S S O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K K K K K S S S S O O O O O O O O O O O O O O O O 5.87 7.6 10.26 90 90 90", + "crystal_text_llm": "5.9 7.6 10.3\n90 90 90\nK\n0.75 0.51 0.20\nK\n0.25 0.49 0.80\nK\n0.75 0.01 0.30\nK\n0.25 0.99 0.70\nK\n0.25 0.17 0.09\nK\n0.75 0.83 0.91\nK\n0.25 0.67 0.41\nK\n0.75 0.33 0.59\nS\n0.25 0.73 0.08\nS\n0.75 0.27 0.92\nS\n0.25 0.23 0.42\nS\n0.75 0.77 0.58\nO\n0.96 0.20 0.85\nO\n0.46 0.80 0.15\nO\n0.54 0.70 0.65\nO\n0.04 0.30 0.35\nO\n0.04 0.80 0.15\nO\n0.54 0.20 0.85\nO\n0.46 0.30 0.35\nO\n0.96 0.70 0.65\nO\n0.25 0.80 0.94\nO\n0.75 0.20 0.06\nO\n0.25 0.30 0.56\nO\n0.75 0.70 0.44\nO\n0.75 0.96 0.58\nO\n0.25 0.04 0.42\nO\n0.75 0.46 0.92\nO\n0.25 0.54 0.08", + "slices": "K K K K K K K K S S S S O O O O O O O O O O O O O O O O 0 18 o o o 0 27 o o o 0 27 + o o 0 13 o o o 0 21 o o o 0 26 o o - 0 15 + o o 0 16 + o o 0 23 o o o 1 26 - o o 1 26 o o o 1 12 - o o 1 19 - o o 1 22 o o o 1 17 o o o 1 14 o o o 1 27 o o + 1 20 o o o 2 13 o - o 2 25 o o o 2 25 + o o 2 18 o o o 2 16 + - o 2 24 o - o 2 23 o - o 2 21 o o o 2 15 + o o 3 24 - o o 3 24 o o o 3 19 - o o 3 12 - + o 3 14 o o o 3 20 o o o 3 25 o + o 3 22 o + o 3 17 o + o 4 16 o - o 4 21 - o o 4 21 o o o 4 12 - o - 4 9 - o - 4 9 o o - 4 15 o o o 4 8 o - o 4 20 o - - 4 25 o o o 4 13 o - o 4 27 o o o 4 17 o o - 4 18 o o o 4 10 o o o 5 14 o o o 5 13 o o + 5 8 o o + 5 8 + o + 5 20 o o o 5 20 + o o 5 17 o + o 5 19 o o o 5 11 o o o 5 16 + o + 5 26 o o o 5 12 o + o 5 24 o o o 5 21 o + + 5 9 o + o 6 15 o o o 6 16 o o o 6 23 - o o 6 23 o o o 6 19 - o o 6 11 - o o 6 11 o o o 6 27 o o o 6 18 o o o 6 22 o o o 6 10 o o o 6 13 o o o 6 8 o o o 6 25 o + o 6 14 o o o 7 22 o o o 7 22 + o o 7 18 o o o 7 10 o o o 7 10 + o o 7 17 o o o 7 14 o o o 7 15 + o o 7 24 o - o 7 12 o o o 7 9 o o o 7 23 o o o 7 11 o o o 7 26 o o o 7 19 o o o 8 16 o o o 8 27 o o o 8 20 o o - 8 13 o o o 9 17 o o o 9 12 o o o 9 21 o o + 9 26 o o o 10 15 o o o 10 25 o o o 10 18 o o o 10 22 o o o 11 14 o o o 11 23 o o o 11 19 o o o 11 24 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) [Co]O[Co].[Co].[Co]\nO (2c) O=[Co]\nCo (2c) [O][Co]([O])([O])([O])[O]\nK (2c) [O][K].[O].[O].[O].[O]", + "composition": "Co2K2O4", + "cif_symmetrized": "data_KCoO2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 119.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Co Co1 2 0.0 0.5 0.91 1.0\n O O2 2 0.0 0.0 0.0 1.0\n O O3 2 0.0 0.5 0.69 1.0\n", + "cif_p1": "data_KCoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 119.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.75 0.75 0.34 1.0\n K K5 1 0.25 0.25 0.66 1.0\n Co Co6 1 0.75 0.75 0.91 1.0\n Co Co7 1 0.25 0.25 0.09 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n O O2 1 0.75 0.75 0.69 1.0\n O O3 1 0.25 0.25 0.31 1.0\n", + "zmatrix": "K\nK 1 3.7\nCo 2 3.4 1 79\nCo 1 3.4 2 79 3 180\nO 4 2.1 1 71 2 136\nO 4 2.1 5 83 1 -73\nO 3 1.7 2 54 1 0\nO 4 1.7 1 54 2 0", + "mbid": "mb-log-kvrh-04628", + "atom_sequences": "K K Co Co O O O O", + "atom_sequences_plusplus": "K K Co Co O O O O 3.86 3.86 8.03 90 90 90", + "crystal_text_llm": "3.9 3.9 8.0\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nCo\n0.75 0.75 0.91\nCo\n0.25 0.25 0.09\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00\nO\n0.75 0.75 0.69\nO\n0.25 0.25 0.31", + "slices": "K K Co Co O O O O 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 6 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 - o + 1 5 o o + 1 4 o - + 1 4 o o + 1 7 o o o 2 4 o o + 2 4 + o + 2 5 o o + 2 5 o + + 2 6 o o o 3 5 - o o 3 5 o o o 3 4 o - o 3 4 o o o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nIn (1a) [In]12[Sm]345[Sm]671[Sm@]15[Sm@@]58[Sm@]94[Sm]423[Sm@]26[Sm@]37[Sm@]18[Sm@@]13[Sm@]42[Sm@]591\nN (1b) [Sm]1234[Sm@]56[Sm@]71[Sm@]13[Sm]346[N@@]25[Sm@@]713\nSm (3c) [N][Sm][N]", + "composition": "InNSm3", + "cif_symmetrized": "data_Sm3InN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sm3InN\n_chemical_formula_sum 'Sm3 In1 N1'\n_cell_volume 121.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 3 0.0 0.5 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sm3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm3InN\n_chemical_formula_sum 'Sm3 In1 N1'\n_cell_volume 121.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.5 0.5 0.0 1.0\n Sm Sm3 1 0.0 0.5 0.5 1.0\n Sm Sm4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sm\nSm 1 3.5\nSm 1 3.5 2 60\nIn 1 3.5 2 60 3 71\nN 1 2.5 2 45 3 -55", + "mbid": "mb-log-kvrh-04632", + "atom_sequences": "Sm Sm Sm In N", + "atom_sequences_plusplus": "Sm Sm Sm In N 4.96 4.96 4.96 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nSm\n0.50 0.50 0.00\nSm\n0.00 0.50 0.50\nSm\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Sm Sm Sm In N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 - o o 1 4 o o o 1 3 o + + 1 3 o + o 1 3 o o + 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P2_1/c\nAg (4e) [O][Ag]([O])[O].[O].[O]\nAg (4e) [O][Ag][O].[O].[O].[O].[O]\nSe (4e) [O][Se][O].[O]\nO (4e) [Se]O[Ag]\nO (4e) [Se]O[Ag].[Ag]\nO (4e) [Se]O[Ag].[Ag]", + "composition": "Ag8O12Se4", + "cif_symmetrized": "data_Ag2SeO3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.01\n_cell_length_b 10.2\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ag2SeO3\n_chemical_formula_sum 'Ag8 Se4 O12'\n_cell_volume 379.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.27 0.75 0.88 1.0\n Ag Ag1 4 0.27 0.06 0.89 1.0\n Se Se2 4 0.26 0.11 0.35 1.0\n O O3 4 0.2 0.24 0.21 1.0\n O O4 4 0.23 0.52 0.69 1.0\n O O5 4 0.39 0.62 0.13 1.0\n", + "cif_p1": "data_Ag2SeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 7.44\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 86.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SeO3\n_chemical_formula_sum 'Ag8 Se4 O12'\n_cell_volume 379.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag16 1 0.27 0.11 0.94 1.0\n Ag Ag17 1 0.27 0.61 0.56 1.0\n Ag Ag18 1 0.73 0.89 0.06 1.0\n Ag Ag19 1 0.73 0.39 0.44 1.0\n Ag Ag20 1 0.73 0.38 0.75 1.0\n Ag Ag21 1 0.27 0.12 0.25 1.0\n Ag Ag22 1 0.27 0.62 0.25 1.0\n Ag Ag23 1 0.73 0.88 0.75 1.0\n Se Se12 1 0.26 0.15 0.61 1.0\n Se Se13 1 0.74 0.85 0.39 1.0\n Se Se14 1 0.74 0.35 0.11 1.0\n Se Se15 1 0.26 0.65 0.89 1.0\n O O0 1 0.2 0.79 0.76 1.0\n O O1 1 0.8 0.71 0.26 1.0\n O O2 1 0.8 0.21 0.24 1.0\n O O3 1 0.2 0.29 0.74 1.0\n O O4 1 0.23 0.81 0.02 1.0\n O O5 1 0.77 0.69 0.52 1.0\n O O6 1 0.77 0.19 0.98 1.0\n O O7 1 0.61 0.13 0.62 1.0\n O O8 1 0.61 0.63 0.88 1.0\n O O9 1 0.39 0.87 0.38 1.0\n O O10 1 0.39 0.37 0.12 1.0\n O O11 1 0.23 0.31 0.48 1.0\n", + "zmatrix": "Ag\nAg 1 5.3\nAg 2 6.0 1 150\nAg 2 3.0 3 62 1 0\nAg 4 3.2 2 65 1 -35\nAg 4 3.6 2 92 5 122\nAg 2 3.2 4 65 3 35\nAg 2 3.6 5 64 4 -109\nSe 5 3.3 1 58 2 -49\nSe 7 3.3 3 58 4 49\nSe 7 3.3 6 56 4 72\nSe 5 3.3 8 56 2 -72\nO 12 1.7 2 42 8 67\nO 10 1.7 3 42 7 67\nO 11 1.7 4 42 6 -67\nO 9 1.7 1 42 5 -67\nO 3 2.6 7 48 14 176\nO 10 1.7 4 41 2 67\nO 1 2.6 5 48 16 -176\nO 9 1.8 5 44 16 -156\nO 12 1.8 5 42 8 -45\nO 10 1.8 7 44 14 156\nO 11 1.8 7 42 6 45\nO 9 1.7 2 41 4 -67", + "mbid": "mb-log-kvrh-04636", + "atom_sequences": "Ag Ag Ag Ag Ag Ag Ag Ag Se Se Se Se O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag Ag Ag Ag Ag Se Se Se Se O O O O O O O O O O O O 5.01 7.44 10.2 90 90 86", + "crystal_text_llm": "5.0 7.4 10.2\n90 90 86\nAg\n0.27 0.11 0.94\nAg\n0.27 0.61 0.56\nAg\n0.73 0.89 0.06\nAg\n0.73 0.39 0.44\nAg\n0.73 0.38 0.75\nAg\n0.27 0.12 0.25\nAg\n0.27 0.62 0.25\nAg\n0.73 0.88 0.75\nSe\n0.26 0.15 0.61\nSe\n0.74 0.85 0.39\nSe\n0.74 0.35 0.11\nSe\n0.26 0.65 0.89\nO\n0.20 0.79 0.76\nO\n0.80 0.71 0.26\nO\n0.80 0.21 0.24\nO\n0.20 0.29 0.74\nO\n0.23 0.81 0.02\nO\n0.77 0.69 0.52\nO\n0.77 0.19 0.98\nO\n0.61 0.13 0.62\nO\n0.61 0.63 0.88\nO\n0.39 0.87 0.38\nO\n0.39 0.37 0.12\nO\n0.23 0.31 0.48", + "slices": "Ag Ag Ag Ag Ag Ag Ag Ag Se Se Se Se O O O O O O O O O O O O 0 16 o - + 0 15 o o o 0 18 - o o 0 18 o o o 0 22 o o + 1 23 o o o 1 17 - o o 1 17 o o o 1 12 o o o 1 21 o o o 2 16 o o o 2 16 + o o 2 20 o o - 2 13 o o o 2 18 o + - 3 23 o o o 3 23 + o o 3 19 o o o 3 14 o o o 3 17 o o o 4 19 o o o 4 15 o o o 4 15 + o o 4 20 o o o 4 18 o o o 5 14 - o o 5 14 o o o 5 23 o o o 5 21 o - o 5 22 o o o 6 16 o o o 6 13 - o o 6 13 o o o 6 22 o o o 6 21 o o o 7 20 o o o 7 12 o o o 7 12 + o o 7 19 o + o 7 17 o o o 8 23 o o o 8 15 o o o 8 19 o o o 9 21 o o o 9 13 o o o 9 17 o o o 10 22 o o o 10 18 o o - 10 14 o o o 11 12 o o o 11 16 o o + 11 20 o o o " + }, + { + "local_env": "Pmmn\nGe (2a) [Cu]1234[Cu]567[Cu@]83[Cu@@]39[Cu@]%102[Cu@@]21[Cu@@]16[Cu@]67[Cu@@]83[Cu@]39[Cu]7%102[Ge@@]45[Cu]1637\nCu (2b) [Cu@@]123[Cu@@]45[Ge@@]61[Cu]178[Ge@]95[Cu]5%10%11[Ge@@]24[Cu]245[Ge@]53[Cu]361[Cu]125[Cu]79%10[Cu]8%11431\nCu (4e) [Cu]12[Cu@]34[Cu@@]56[Ge@]73[Cu]381[Cu]1[Ge@]96[Cu@]6%10[Cu]%11%122[Ge@]45[Cu]786%12[Ge@@]3%11[Cu@@]19%10", + "composition": "Cu6Ge2", + "cif_symmetrized": "data_Cu3Ge\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.23\n_cell_length_b 5.31\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural Cu3Ge\n_chemical_formula_sum 'Cu6 Ge2'\n_cell_volume 102.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.25 0.67 1.0\n Cu Cu1 2 0.0 0.5 0.17 1.0\n Ge Ge2 2 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_Cu3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.23\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Ge\n_chemical_formula_sum 'Cu6 Ge2'\n_cell_volume 102.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.17 0.75 0.25 1.0\n Cu Cu1 1 0.83 0.25 0.75 1.0\n Cu Cu2 1 0.33 0.25 0.5 1.0\n Cu Cu3 1 0.33 0.25 1.0 1.0\n Cu Cu4 1 0.67 0.75 0.5 1.0\n Cu Cu5 1 0.67 0.75 0.0 1.0\n Ge Ge6 1 0.83 0.25 0.25 1.0\n Ge Ge7 1 0.17 0.75 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.5\nCu 1 2.6 2 30\nCu 2 2.6 3 61 1 110\nCu 3 2.6 2 60 1 0\nCu 1 2.6 5 61 3 -110\nGe 6 2.6 5 59 3 -55\nGe 4 2.6 3 59 5 55", + "mbid": "mb-log-kvrh-04639", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Ge Ge", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Ge Ge 4.55 4.23 5.31 90 90 90", + "crystal_text_llm": "4.6 4.2 5.3\n90 90 90\nCu\n0.17 0.75 0.25\nCu\n0.83 0.25 0.75\nCu\n0.33 0.25 0.50\nCu\n0.33 0.25 1.00\nCu\n0.67 0.75 0.50\nCu\n0.67 0.75 0.00\nGe\n0.83 0.25 0.25\nGe\n0.17 0.75 0.75", + "slices": "Cu Cu Cu Cu Cu Cu Ge Ge 0 6 - o o 0 6 - + o 0 5 - o o 0 5 o o o 0 4 - o o 0 4 o o o 0 3 o o - 0 3 o + - 0 2 o o o 0 2 o + o 0 7 o o - 0 7 o o o 1 4 o - o 1 4 o o o 1 5 o - + 1 5 o o + 1 6 o o o 1 6 o o + 1 2 o o o 1 2 + o o 1 3 o o o 1 3 + o o 1 7 + - o 1 7 + o o 2 7 o - o 2 7 o o o 2 6 - o o 2 6 o o o 2 4 o - o 2 4 o o o 2 3 o o - 2 3 o o o 3 7 o - o 3 7 o o o 3 6 - o + 3 6 o o + 3 5 o - + 3 5 o o + 4 7 o o o 4 7 + o o 4 6 o o o 4 6 o + o 4 5 o o o 4 5 o o + 5 7 o o - 5 7 + o - 5 6 o o o 5 6 o + o " + }, + { + "local_env": "R-3\nMg (1a) F[Mg]F.[F].[F].[F].[F]\nPb (1b) F[Pb](F)(F)F.[F].[F]\nF (6f) F[Mg].[Pb]", + "composition": "F6MgPb", + "cif_symmetrized": "data_MgPbF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 14.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgPbF6\n_chemical_formula_sum 'Mg3 Pb3 F18'\n_cell_volume 350.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.0 0.0 1.0\n Pb Pb1 3 -0.0 0.0 0.5 1.0\n F F2 18 0.01 0.38 0.75 1.0\n", + "cif_p1": "data_MgPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 55.4\n_cell_angle_beta 55.4\n_cell_angle_gamma 55.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPbF6\n_chemical_formula_sum 'Mg1 Pb1 F6'\n_cell_volume 116.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.0 0.0 0.0 1.0\n Pb Pb7 1 0.5 0.5 0.5 1.0\n F F0 1 0.37 0.12 0.76 1.0\n F F1 1 0.12 0.76 0.37 1.0\n F F2 1 0.24 0.63 0.88 1.0\n F F3 1 0.88 0.24 0.63 1.0\n F F4 1 0.63 0.88 0.24 1.0\n F F5 1 0.76 0.37 0.12 1.0\n", + "zmatrix": "Mg\nPb 1 7.2\nF 2 2.1 1 54\nF 2 2.1 3 89 1 45\nF 2 2.1 3 91 4 91\nF 2 2.1 5 89 3 -91\nF 2 2.1 5 89 6 -89\nF 2 2.1 4 89 3 89", + "mbid": "mb-log-kvrh-04649", + "atom_sequences": "Mg Pb F F F F F F", + "atom_sequences_plusplus": "Mg Pb F F F F F F 5.7 5.7 5.7 55 55 55", + "crystal_text_llm": "5.7 5.7 5.7\n55 55 55\nMg\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.37 0.12 0.76\nF\n0.12 0.76 0.37\nF\n0.24 0.63 0.88\nF\n0.88 0.24 0.63\nF\n0.63 0.88 0.24\nF\n0.76 0.37 0.12", + "slices": "Mg Pb F F F F F F 0 6 - - o 0 5 - o - 0 7 - o o 0 4 o - - 0 3 o - o 0 2 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 7 o o o 1 5 o o o 1 6 o o o " + }, + { + "local_env": "P6_3mc\nDy (2a) [Dy]12[Ag]3[Sn@]45[Ag]2[Sn@@]26[Ag]1[Sn@@]13[Dy]3752[Ag]254[Sn]4[Ag]867[Dy]6754[Ag]13([Sn]26)[Sn]87\nSn (2b) [Dy]12[Dy@]34[Ag]561[Dy]1[Dy@]75[Ag@@]54[Sn@]46[Ag]623[Dy]2[Dy@]56[Ag]1742\nAg (2b) [Dy]12[Dy@]34[Sn@@]51[Dy]1[Dy]6[Sn@@]74[Ag]4856[Sn@]23[Dy]2[Dy@]74[Sn@]182", + "composition": "Ag2Dy2Sn2", + "cif_symmetrized": "data_DyAgSn\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural DyAgSn\n_chemical_formula_sum 'Dy2 Ag2 Sn2'\n_cell_volume 144.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.23 1.0\n Ag Ag1 2 0.33 0.67 0.04 1.0\n Sn Sn2 2 0.33 0.67 0.45 1.0\n", + "cif_p1": "data_DyAgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAgSn\n_chemical_formula_sum 'Dy2 Ag2 Sn2'\n_cell_volume 144.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.73 1.0\n Dy Dy5 1 0.0 0.0 0.23 1.0\n Ag Ag0 1 0.67 0.33 0.54 1.0\n Ag Ag1 1 0.33 0.67 0.04 1.0\n Sn Sn2 1 0.33 0.67 0.45 1.0\n Sn Sn3 1 0.67 0.33 0.95 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nAg 1 3.1 2 63\nAg 2 3.1 3 87 1 129\nSn 3 2.8 4 40 2 -97\nSn 3 3.0 1 63 5 117", + "mbid": "mb-log-kvrh-04652", + "atom_sequences": "Dy Dy Ag Ag Sn Sn", + "atom_sequences_plusplus": "Dy Dy Ag Ag Sn Sn 4.75 4.75 7.42 90 90 120", + "crystal_text_llm": "4.7 4.7 7.4\n90 90 119\nDy\n0.00 0.00 0.73\nDy\n0.00 0.00 0.23\nAg\n0.67 0.33 0.54\nAg\n0.33 0.67 0.04\nSn\n0.33 0.67 0.45\nSn\n0.67 0.33 0.95", + "slices": "Dy Dy Ag Ag Sn Sn 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - - + 0 3 o - + 0 3 o o + 0 2 - o o 0 2 - - o 0 2 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o - o 1 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 2 - o o 1 2 - - o 1 2 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o o 3 5 - o - 3 5 o o - 3 5 o + - 3 4 o o o " + }, + { + "local_env": "P6/mmm\nPu (1a) [Pu]1([Ga]2[Ga]3[Ga]1[Ga]1[Pu]43[Ga]2[Ga]14)[Ga]1[Ga]2[Ga]3[Pu]452[Ga]1[Ga]4[Ga]35\nGa (2d) [Pu]1=[Pu][Ga]2[Pu]3[Pu]4[Ga]1[Pu@]15[Pu@]62[Ga]1[Ga]([Ga]34)[Ga]56", + "composition": "Ga2Pu", + "cif_symmetrized": "data_PuGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PuGa2\n_chemical_formula_sum 'Pu1 Ga2'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PuGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuGa2\n_chemical_formula_sum 'Pu1 Ga2'\n_cell_volume 62.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Pu\nGa 1 3.2\nGa 2 2.7 1 65", + "mbid": "mb-log-kvrh-04653", + "atom_sequences": "Pu Ga Ga", + "atom_sequences_plusplus": "Pu Ga Ga 4.62 4.62 3.38 90 90 120", + "crystal_text_llm": "4.6 4.6 3.4\n90 89 120\nPu\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Pu Ga Ga 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o + o 1 2 o o o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "P-3m1\nEu (1a) [Cd]1[Sb]2[Cd][Sb]3[Eu]452([Sb]1[Cd]3)[Sb]1[Cd][Sb]5[Cd][Sb]4[Cd]1\nSb (2d) [Cd][Sb]([Cd])[Cd].[Cd].[Eu].[Eu].[Eu]\nCd (2d) [Sb]1[Cd][Sb]2[Cd][Sb][Cd]1[Sb][Cd]2", + "composition": "Cd2EuSb2", + "cif_symmetrized": "data_Eu(CdSb)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Eu(CdSb)2\n_chemical_formula_sum 'Eu1 Cd2 Sb2'\n_cell_volume 151.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.63 1.0\n Sb Sb2 2 0.33 0.67 0.24 1.0\n", + "cif_p1": "data_Eu(CdSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(CdSb)2\n_chemical_formula_sum 'Eu1 Cd2 Sb2'\n_cell_volume 151.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.67 0.33 0.37 1.0\n Cd Cd1 1 0.33 0.67 0.63 1.0\n Sb Sb2 1 0.67 0.33 0.76 1.0\n Sb Sb3 1 0.33 0.67 0.24 1.0\n", + "zmatrix": "Eu\nCd 1 3.9\nCd 2 3.4 1 99\nSb 3 2.9 2 56 1 142\nSb 2 2.9 3 56 1 38", + "mbid": "mb-log-kvrh-04681", + "atom_sequences": "Eu Cd Cd Sb Sb", + "atom_sequences_plusplus": "Eu Cd Cd Sb Sb 4.77 4.77 7.7 90 90 120", + "crystal_text_llm": "4.8 4.8 7.7\n90 90 119\nEu\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nSb\n0.67 0.33 0.76\nSb\n0.33 0.67 0.24", + "slices": "Eu Cd Cd Sb Sb 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 - o o 0 1 - - o 0 1 o o o 1 4 o o o 1 4 o - o 1 4 + o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o 2 3 - o o 2 3 o o o 2 3 o + o 2 4 o o o " + }, + { + "local_env": "P2_13\nBa (4a) [Ba]1[Pt]P234[Ba][Pt][P@@]56[Ba][Pt][P@@]71[Ba][Pt]4[P@]([Pt]7[Ba]5)([Ba]3)[Pt]6[Ba]2.[Pt]\nPt (4a) [P][Pt]([Ba])([P])[P]\nP (4a) [Pt][Ba][Pt]P([Pt])([Ba])([Ba])[Ba]", + "composition": "Ba4P4Pt4", + "cif_symmetrized": "data_BaPPt\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural BaPPt\n_chemical_formula_sum 'Ba4 P4 Pt4'\n_cell_volume 290.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.14 0.14 0.14 1.0\n P P1 4 0.08 0.58 0.92 1.0\n Pt Pt2 4 0.15 0.35 0.65 1.0\n", + "cif_p1": "data_BaPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPPt\n_chemical_formula_sum 'Ba4 P4 Pt4'\n_cell_volume 290.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.64 0.36 0.86 1.0\n Ba Ba5 1 0.36 0.86 0.64 1.0\n Ba Ba6 1 0.14 0.14 0.14 1.0\n Ba Ba7 1 0.86 0.64 0.36 1.0\n P P0 1 0.58 0.92 0.08 1.0\n P P1 1 0.08 0.58 0.92 1.0\n P P2 1 0.92 0.08 0.58 1.0\n P P3 1 0.42 0.42 0.42 1.0\n Pt Pt8 1 0.15 0.35 0.65 1.0\n Pt Pt9 1 0.65 0.15 0.35 1.0\n Pt Pt10 1 0.85 0.85 0.85 1.0\n Pt Pt11 1 0.35 0.65 0.15 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nBa 1 6.0 2 70\nBa 1 4.1 2 60 3 78\nP 4 3.2 2 66 3 81\nP 2 3.2 1 66 3 81\nP 1 3.2 4 66 3 81\nP 3 3.2 1 23 2 32\nPt 6 2.4 8 30 1 -105\nPt 7 2.4 8 30 4 -105\nPt 1 3.5 2 55 4 66\nPt 5 2.4 8 30 2 -105", + "mbid": "mb-log-kvrh-04684", + "atom_sequences": "Ba Ba Ba Ba P P P P Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ba Ba Ba Ba P P P P Pt Pt Pt Pt 6.62 6.62 6.62 90 90 90", + "crystal_text_llm": "6.6 6.6 6.6\n90 90 90\nBa\n0.64 0.36 0.86\nBa\n0.36 0.86 0.64\nBa\n0.14 0.14 0.14\nBa\n0.86 0.64 0.36\nP\n0.58 0.92 0.08\nP\n0.08 0.58 0.92\nP\n0.92 0.08 0.58\nP\n0.42 0.42 0.42\nPt\n0.15 0.35 0.65\nPt\n0.65 0.15 0.35\nPt\n0.85 0.85 0.85\nPt\n0.35 0.65 0.15", + "slices": "Ba Ba Ba Ba P P P P Pt Pt Pt Pt 0 8 o o o 0 8 + o o 0 1 o - o 0 1 o o o 0 2 o o + 0 2 + o + 0 4 o - + 0 4 o o + 0 7 o o o 0 7 o o + 0 11 o o + 0 5 o o o 0 5 + o o 0 9 o o o 0 9 o o + 0 6 o o o 0 10 o - o 0 10 o o o 0 3 o o o 0 3 o o + 1 11 o o o 1 11 o o + 1 3 - o o 1 3 o o o 1 8 o o o 1 8 o + o 1 5 o o o 1 10 - o o 1 10 o o o 1 2 o + o 1 2 o + + 1 6 - + o 1 6 o + o 1 7 o o o 1 7 o + o 1 9 o + o 1 4 o o o 1 4 o o + 2 5 o - - 2 5 o o - 2 6 - o - 2 6 - o o 2 4 - - o 2 4 o - o 2 10 - - - 2 3 - - o 2 3 - o o 2 9 - o o 2 9 o o o 2 11 o - o 2 11 o o o 2 8 o o - 2 8 o o o 2 7 o o o 3 9 o o o 3 9 o + o 3 7 o o o 3 7 + o o 3 11 o o o 3 11 + o o 3 4 o o o 3 10 o o - 3 10 o o o 3 5 + o - 3 5 + o o 3 8 + o o 3 6 o o o 3 6 o + o 4 11 o o o 4 10 o o - 4 9 o + o 5 10 - o o 5 8 o o o 5 11 o o + 6 10 o - o 6 9 o o o 6 8 + o o 7 8 o o o 7 11 o o o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nLu (1a) B12[Fe@]34[Fe@]51[Fe@]16[Fe@]73[B@@]34[Lu]489%10[B@@]%112[Fe@@]2%12[Fe@]%13%11[B@]39[Fe@]3%13[Fe@]%12([B@]%102[B@]514)B3[B@]678\nFe (2d) [Lu]12[Lu]345[Fe@@]67[B@]84[Fe]492[B@@]2%10[Fe@@]%111[B@]13[Fe]3%125[Lu]%11[Lu]69%10[B@@]7%12[Fe]84213\nB (2e) [Fe]1234[Lu@]56[Fe]782[B@@]21[Fe]193[Lu]345[B@@]42[Lu]267[Fe@]81[Lu]9342", + "composition": "B2Fe2Lu", + "cif_symmetrized": "data_Lu(FeB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 9.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Lu(FeB)2\n_chemical_formula_sum 'Lu2 Fe4 B4'\n_cell_volume 111.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Lu(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 5.22\n_cell_angle_alpha 109.4\n_cell_angle_beta 109.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(FeB)2\n_chemical_formula_sum 'Lu1 Fe2 B2'\n_cell_volume 55.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.61 0.61 0.22 1.0\n B B1 1 0.39 0.39 0.78 1.0\n", + "zmatrix": "Lu\nFe 1 2.9\nFe 2 2.5 1 65\nB 3 2.2 2 55 1 72\nB 2 2.2 3 55 4 180", + "mbid": "mb-log-kvrh-04692", + "atom_sequences": "Lu Fe Fe B B", + "atom_sequences_plusplus": "Lu Fe Fe B B 3.47 3.47 5.22 109 109 90", + "crystal_text_llm": "3.5 3.5 5.2\n109 109 90\nLu\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.61 0.61 0.22\nB\n0.39 0.39 0.78", + "slices": "Lu Fe Fe B B 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "Pbam\nHf (2a) [Rh]1[Rh@]23[Rh]4[Rh@@]51[Hf]1634[Rh@@]32[Rh][Rh@@]51[Rh]63\nRh (2c) [Rh]123[Rh]456[Hf]7891[Hf]1%10%112[Hf]2%1234[Rh]3491[Hf]19%136[Rh]57[Hf]5831[Rh]13%11[Rh]%102[Hf]%12491[Rh]%1353\nRh (4g) [Hf]12345[Rh@@]67[Rh]892[Rh]2%10%115[Hf]5%1236[Rh@]31[Hf]1642[Rh]2%10%123[Rh@@]36[Hf]49%111[Rh@@]18[Rh@]75[Hf]2341\nRh (4h) [Hf]12345[Hf]6789[Rh@@]%102[Hf]2%11%124[Rh@]41[Hf]1%13%145[Rh@@]36[Rh]359[Rh]6721[Hf]1%114%13[Rh@@]2%12[Rh@]8%10[Hf]562[Rh@@]%1431\nHf (4h) [Rh]12[Rh]3[Rh@@]45[Hf]6789[Rh@]%101[Rh@]1%11[Rh@]37[Rh]59%11[Rh@@]34[Rh@]26[Rh]8%1013", + "composition": "Hf6Rh10", + "cif_symmetrized": "data_Hf3Rh5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.62\n_cell_length_b 10.92\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Hf3Rh5\n_chemical_formula_sum 'Hf6 Rh10'\n_cell_volume 264.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.16 0.65 0.5 1.0\n Hf Hf1 2 0.0 0.0 0.0 1.0\n Rh Rh2 4 0.1 0.24 0.0 1.0\n Rh Rh3 4 0.18 0.89 0.5 1.0\n Rh Rh4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Hf3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.62\n_cell_length_c 10.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3Rh5\n_chemical_formula_sum 'Hf6 Rh10'\n_cell_volume 264.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf10 1 0.5 0.16 0.65 1.0\n Hf Hf11 1 0.5 0.84 0.35 1.0\n Hf Hf12 1 0.5 0.66 0.85 1.0\n Hf Hf13 1 0.5 0.34 0.15 1.0\n Hf Hf14 1 0.0 0.5 0.5 1.0\n Hf Hf15 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.18 0.89 1.0\n Rh Rh1 1 0.5 0.82 0.11 1.0\n Rh Rh2 1 0.5 0.68 0.61 1.0\n Rh Rh3 1 0.5 0.32 0.39 1.0\n Rh Rh4 1 0.0 0.4 0.74 1.0\n Rh Rh5 1 0.0 0.6 0.26 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.0 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.1 0.24 1.0\n Rh Rh9 1 0.0 0.9 0.76 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nHf 1 3.6 2 79\nHf 2 3.6 1 79 3 -180\nHf 2 3.3 1 41 3 -90\nHf 4 3.3 5 102 2 -150\nRh 3 2.7 1 48 5 139\nRh 4 2.7 2 48 5 139\nRh 5 2.7 3 33 2 12\nRh 5 2.7 4 33 1 12\nRh 5 2.7 1 54 3 -47\nRh 5 2.7 2 54 4 -47\nRh 5 2.8 1 54 10 84\nRh 6 2.8 4 54 12 52\nRh 6 2.7 4 54 12 -50\nRh 3 2.8 11 60 9 75", + "mbid": "mb-log-kvrh-04717", + "atom_sequences": "Hf Hf Hf Hf Hf Hf Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf Hf Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 4.3 5.62 10.92 90 90 90", + "crystal_text_llm": "4.3 5.6 10.9\n90 90 90\nHf\n0.50 0.16 0.65\nHf\n0.50 0.84 0.35\nHf\n0.50 0.66 0.85\nHf\n0.50 0.34 0.15\nHf\n0.00 0.50 0.50\nHf\n0.00 0.00 0.00\nRh\n0.50 0.18 0.89\nRh\n0.50 0.82 0.11\nRh\n0.50 0.68 0.61\nRh\n0.50 0.32 0.39\nRh\n0.00 0.40 0.74\nRh\n0.00 0.60 0.26\nRh\n0.00 0.00 0.50\nRh\n0.00 0.50 0.00\nRh\n0.00 0.10 0.24\nRh\n0.00 0.90 0.76", + "slices": "Hf Hf Hf Hf Hf Hf Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 12 o o o 0 12 + o o 0 15 o - o 0 15 + - o 0 4 o o o 0 4 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 8 o o o 0 9 o o o 0 6 o o o 1 11 o o o 1 11 + o o 1 4 o o o 1 4 + o o 1 14 o + o 1 14 + + o 1 12 o + o 1 12 + + o 1 7 o o o 1 9 o o o 1 9 o + o 1 8 o o o 2 10 o o o 2 10 + o o 2 13 o o + 2 13 + o + 2 15 o o o 2 15 + o o 2 5 o + + 2 5 + + + 2 6 o o o 2 6 o + o 2 8 o o o 2 7 o o + 3 5 o o o 3 5 + o o 3 14 o o o 3 14 + o o 3 13 o o o 3 13 + o o 3 11 o o o 3 11 + o o 3 6 o o - 3 7 o - o 3 7 o o o 3 9 o o o 4 9 - o o 4 9 o o o 4 8 - o o 4 8 o o o 4 12 o o o 4 12 o + o 4 10 o o o 4 11 o o o 5 7 - - o 5 7 o - o 5 6 - o - 5 6 o o - 5 15 o - - 5 13 o - o 5 13 o o o 5 14 o o o 6 15 o - o 6 15 + - o 6 10 o o o 6 10 + o o 6 13 o o + 6 13 + o + 6 7 o - + 7 13 o o o 7 13 + o o 7 11 o o o 7 11 + o o 7 14 o + o 7 14 + + o 8 10 o o o 8 10 + o o 8 12 o + o 8 12 + + o 8 15 o o o 8 15 + o o 8 9 o o o 9 14 o o o 9 14 + o o 9 12 o o o 9 12 + o o 9 11 o o o 9 11 + o o 10 15 o - o 10 15 o o o 10 13 o o + 11 14 o o o 11 14 o + o 11 13 o o o 12 15 o - o 12 14 o o o " + }, + { + "local_env": "P4/nmm\nGe (2a) [Ge]123[Zn]456[Ge]78[Zn]9%103[Ge]3%11[Zn]%12%131[Eu]15([Ge]54[Zn]4%142[Ge]%131[Eu]9%114[Eu]8%105%14)[Eu]673%12\nZn (2b) [Eu]12[Zn@@]34[Eu]5[Eu]6789[Zn@@]%101[Ge@@]46[Zn]1468[Eu]8%11%122[Ge@@]31[Zn@]5%11[Ge@@]96[Zn@@]7%12[Ge@@]%1048\nZn (2c) [Eu][Ge@]12[Zn]345[Ge][Eu]6[Eu]71([Eu@]2([Ge]3)[Ge]57)[Ge]46\nEu (2c) [Ge]1[Zn]2[Ge][Zn]3[Ge][Zn]4[Ge][Zn]1[Ge@@]15[Zn][Ge@]62[Zn][Ge@@]23[Eu@@]16[Ge@@]4([Zn]5)[Zn]2\nGe (2c) [Zn]1[Eu]234[Eu]561[Zn]174[Eu]483[Zn]2[Ge]27[Zn]5[Eu]614[Zn]82", + "composition": "Eu2Ge4Zn4", + "cif_symmetrized": "data_Eu(ZnGe)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 10.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Eu(ZnGe)2\n_chemical_formula_sum 'Eu2 Zn4 Ge4'\n_cell_volume 200.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.0 0.5 0.25 1.0\n Zn Zn1 2 0.0 0.0 0.5 1.0\n Zn Zn2 2 0.0 0.5 0.87 1.0\n Ge Ge3 2 0.0 0.0 0.0 1.0\n Ge Ge4 2 0.0 0.5 0.64 1.0\n", + "cif_p1": "data_Eu(ZnGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 10.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(ZnGe)2\n_chemical_formula_sum 'Eu2 Zn4 Ge4'\n_cell_volume 200.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu8 1 0.75 0.75 0.25 1.0\n Eu Eu9 1 0.25 0.25 0.75 1.0\n Zn Zn0 1 0.25 0.75 0.5 1.0\n Zn Zn1 1 0.75 0.25 0.5 1.0\n Zn Zn2 1 0.25 0.25 0.13 1.0\n Zn Zn3 1 0.75 0.75 0.87 1.0\n Ge Ge4 1 0.75 0.25 0.0 1.0\n Ge Ge5 1 0.25 0.75 0.0 1.0\n Ge Ge6 1 0.25 0.25 0.36 1.0\n Ge Ge7 1 0.75 0.75 0.64 1.0\n", + "zmatrix": "Eu\nEu 1 6.1\nZn 1 3.4 2 27\nZn 3 3.1 1 63 2 0\nZn 1 3.3 3 83 4 86\nZn 2 3.3 3 83 4 86\nGe 5 2.6 1 70 4 -114\nGe 5 2.6 7 73 1 74\nGe 5 2.5 3 29 4 49\nGe 6 2.5 3 29 4 49", + "mbid": "mb-log-kvrh-04719", + "atom_sequences": "Eu Eu Zn Zn Zn Zn Ge Ge Ge Ge", + "atom_sequences_plusplus": "Eu Eu Zn Zn Zn Zn Ge Ge Ge Ge 4.35 4.35 10.59 90 90 90", + "crystal_text_llm": "4.3 4.3 10.6\n90 90 90\nEu\n0.75 0.75 0.25\nEu\n0.25 0.25 0.75\nZn\n0.25 0.75 0.50\nZn\n0.75 0.25 0.50\nZn\n0.25 0.25 0.13\nZn\n0.75 0.75 0.87\nGe\n0.75 0.25 0.00\nGe\n0.25 0.75 0.00\nGe\n0.25 0.25 0.36\nGe\n0.75 0.75 0.64", + "slices": "Eu Eu Zn Zn Zn Zn Ge Ge Ge Ge 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 8 o o o 0 8 o + o 0 8 + o o 0 8 + + o 0 7 o o o 0 7 + o o 0 2 o o o 0 2 + o o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 o + o 1 9 - - o 1 9 - o o 1 9 o - o 1 9 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 6 - o + 1 6 o o + 1 2 o - o 1 2 o o o 1 7 o - + 1 7 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 9 - o o 2 9 o o o 2 8 o o o 2 8 o + o 3 8 o o o 3 8 + o o 3 9 o - o 3 9 o o o 4 6 - o o 4 6 o o o 4 7 o - o 4 7 o o o 4 8 o o o 5 7 o o + 5 7 + o + 5 6 o o + 5 6 o + + 5 9 o o o 6 7 o - o 6 7 o o o 6 7 + - o 6 7 + o o " + }, + { + "local_env": "Cmce\nFe (4d) [Fe]1[Si@@]23[Si@@]45[Fe]6783[Si@]31[Si]1[Si@]26[Si]5[Si@]81[Si@]73[Fe]4\nFe (4f) [Fe]1[Si@]23[Si]4[Si@@]56[Si@@]71[Fe]1835[Si@@]32[Si]4[Si@@]68[Si@@]71[Fe]3\nSi (8g) [Si]1[Fe@]23[Si][Fe@@]45[Fe@@]61[Si]1734[Si]2[Fe@@]7([Si]61)[Si]5\nSi (8g) [Si]1[Fe@]23[Si][Fe@]45[Si]6783[Fe@]1([Si]4)[Si]7[Fe@]58[Si]26", + "composition": "Fe8Si16", + "cif_symmetrized": "data_FeSi2\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 9.88\n_cell_length_b 7.77\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural FeSi2\n_chemical_formula_sum 'Fe16 Si32'\n_cell_volume 600.16\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.0 0.19 0.81 1.0\n Fe Fe1 8 0.22 0.0 0.0 1.0\n Si Si2 16 0.13 0.04 0.27 1.0\n Si Si3 16 0.13 0.23 0.55 1.0\n", + "cif_p1": "data_FeSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSi2\n_chemical_formula_sum 'Fe8 Si16'\n_cell_volume 300.08\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe16 1 0.19 0.19 0.81 1.0\n Fe Fe17 1 0.31 0.31 0.31 1.0\n Fe Fe18 1 0.69 0.69 0.69 1.0\n Fe Fe19 1 0.81 0.81 0.19 1.0\n Fe Fe20 1 0.72 0.28 0.5 1.0\n Fe Fe21 1 0.78 0.22 0.0 1.0\n Fe Fe22 1 0.28 0.72 0.5 1.0\n Fe Fe23 1 0.22 0.78 0.0 1.0\n Si Si0 1 0.67 0.42 0.23 1.0\n Si Si1 1 0.83 0.08 0.73 1.0\n Si Si2 1 0.92 0.17 0.27 1.0\n Si Si3 1 0.58 0.33 0.77 1.0\n Si Si4 1 0.33 0.58 0.77 1.0\n Si Si5 1 0.17 0.92 0.27 1.0\n Si Si6 1 0.08 0.83 0.73 1.0\n Si Si7 1 0.42 0.67 0.23 1.0\n Si Si8 1 0.4 0.15 0.05 1.0\n Si Si9 1 0.1 0.35 0.55 1.0\n Si Si10 1 0.65 0.9 0.45 1.0\n Si Si11 1 0.85 0.6 0.95 1.0\n Si Si12 1 0.6 0.85 0.95 1.0\n Si Si13 1 0.9 0.65 0.45 1.0\n Si Si14 1 0.35 0.1 0.55 1.0\n Si Si15 1 0.15 0.4 0.05 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nFe 1 4.0 2 63\nFe 2 4.0 3 59 1 180\nFe 2 3.0 3 46 1 -90\nFe 4 4.0 5 59 2 -78\nFe 3 3.0 2 46 4 90\nFe 4 4.0 7 59 2 78\nSi 2 2.3 5 50 6 -32\nSi 5 2.4 3 100 1 -74\nSi 6 2.3 5 33 9 148\nSi 3 2.3 5 50 1 32\nSi 3 2.3 7 50 1 -32\nSi 8 2.3 7 33 2 163\nSi 7 2.4 13 63 14 -6\nSi 2 2.3 7 50 8 32\nSi 6 2.4 2 34 9 -162\nSi 7 2.3 2 50 1 -33\nSi 7 2.3 3 50 4 -33\nSi 3 2.4 12 64 13 112\nSi 3 2.4 13 64 20 -55\nSi 5 2.3 3 50 4 33\nSi 5 2.3 2 50 1 33\nSi 8 2.4 2 34 16 162", + "mbid": "mb-log-kvrh-04720", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 6.28 6.28 7.82 90 90 103", + "crystal_text_llm": "6.3 6.3 7.8\n90 90 103\nFe\n0.19 0.19 0.81\nFe\n0.31 0.31 0.31\nFe\n0.69 0.69 0.69\nFe\n0.81 0.81 0.19\nFe\n0.72 0.28 0.50\nFe\n0.78 0.22 0.00\nFe\n0.28 0.72 0.50\nFe\n0.22 0.78 0.00\nSi\n0.67 0.42 0.23\nSi\n0.83 0.08 0.73\nSi\n0.92 0.17 0.27\nSi\n0.58 0.33 0.77\nSi\n0.33 0.58 0.77\nSi\n0.17 0.92 0.27\nSi\n0.08 0.83 0.73\nSi\n0.42 0.67 0.23\nSi\n0.40 0.15 0.05\nSi\n0.10 0.35 0.55\nSi\n0.65 0.90 0.45\nSi\n0.85 0.60 0.95\nSi\n0.60 0.85 0.95\nSi\n0.90 0.65 0.45\nSi\n0.35 0.10 0.55\nSi\n0.15 0.40 0.05", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 14 o - o 0 9 - o o 0 17 o o o 0 23 o o + 0 22 o o o 0 16 o o + 0 12 o o o 0 11 o o o 1 13 o - o 1 10 - o o 1 23 o o o 1 17 o o o 1 16 o o o 1 22 o o o 1 15 o o o 1 8 o o o 2 12 o o o 2 11 o o o 2 18 o o o 2 20 o o o 2 21 o o o 2 19 o o o 2 14 + o o 2 9 o + o 3 15 o o o 3 8 o o o 3 20 o o - 3 18 o o o 3 19 o o - 3 21 o o o 3 13 + o o 3 10 o + o 4 22 o o o 4 8 o o o 4 11 o o o 4 10 o o o 4 18 o - o 4 9 o o o 4 21 o o o 4 17 + o o 5 20 o - - 5 16 o o o 5 19 o o - 5 11 o o - 5 8 o o o 5 9 o o - 5 10 o o o 5 23 + o o 6 21 - o o 6 17 o o o 6 13 o o o 6 22 o + o 6 14 o o o 6 15 o o o 6 12 o o o 6 18 o o o 7 19 - o - 7 14 o o - 7 13 o o o 7 12 o o - 7 23 o o o 7 15 o o o 7 20 o o - 7 16 o + o 8 16 o o o 8 15 o o o 8 10 o o o 8 19 o o - 8 21 o o o 9 18 o - o 9 20 o - o 9 11 o o o 9 14 + - o 9 17 + o o 10 18 o - o 10 13 + - o 10 23 + o o 10 17 + o o 11 22 o o o 11 16 o o + 11 12 o o o 11 19 o o o 12 17 o o o 12 23 o o + 12 14 o o o 12 20 o o o 13 21 - o o 13 15 o o o 13 16 o + o 13 22 o + o 14 21 - o o 14 19 - o o 14 22 o + o 15 23 o o o 15 20 o o - 15 18 o o o 16 23 o o o 16 20 o - - 17 21 - o o 17 22 o o o 18 22 o + o 18 21 o o o 19 20 o o o 19 23 + o + " + }, + { + "local_env": "P6_3/mmc\nZn (2a) [Ti]1234[Ti]567[Zn]89%102[Ti]2%111[Zn]1%12%133[Zn]3%1445[Ti]456[Zn]6%1578[Zn]789%11[Ti]921[Zn]%13%144([Zn]%10%12367)[Ti]5%1589\nTi (4f) [Ti]12345[Zn]6789[Zn]%10%11%121[Zn]1%13%142[Zn]2%15%163[Zn]3%17%184[Zn]456([Ti]7%10123)[Zn]128[Ti]359%11[Zn]6%12%13[Ti]78%14%15[Zn]9%16%17[Ti]%10%1841[Zn]123[Zn]567[Zn]89%101\nZn (6h) [Zn]12345[Zn]6789[Zn]%10%11%122[Zn]2%13%141[Zn]136%10[Ti]367[Zn]7%10%155[Zn]5%16%174[Ti]8%11([Ti]9375)[Ti]%12%13%16[Ti]%14%15%17[Ti]216%10", + "composition": "Ti4Zn8", + "cif_symmetrized": "data_TiZn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiZn2\n_chemical_formula_sum 'Ti4 Zn8'\n_cell_volume 182.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.07 1.0\n Zn Zn1 6 0.17 0.83 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZn2\n_chemical_formula_sum 'Ti4 Zn8'\n_cell_volume 182.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.07 1.0\n Ti Ti1 1 0.67 0.33 0.57 1.0\n Ti Ti2 1 0.67 0.33 0.93 1.0\n Ti Ti3 1 0.33 0.67 0.43 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.83 0.66 0.25 1.0\n Zn Zn7 1 0.17 0.83 0.75 1.0\n Zn Zn8 1 0.66 0.83 0.75 1.0\n Zn Zn9 1 0.34 0.17 0.25 1.0\n Zn Zn10 1 0.83 0.17 0.25 1.0\n Zn Zn11 1 0.17 0.34 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 5.0\nTi 2 3.0 1 144\nTi 1 3.0 2 36 3 0\nZn 1 3.0 4 101 2 60\nZn 2 3.0 4 58 5 -56\nZn 4 2.9 1 60 2 29\nZn 4 3.0 6 94 2 -97\nZn 8 2.5 2 35 3 61\nZn 7 2.5 5 30 6 23\nZn 7 2.5 10 60 2 75\nZn 8 2.5 9 60 6 29", + "mbid": "mb-log-kvrh-04728", + "atom_sequences": "Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn 5.08 5.08 8.17 90 90 120", + "crystal_text_llm": "5.1 5.1 8.2\n90 90 119\nTi\n0.33 0.67 0.07\nTi\n0.67 0.33 0.57\nTi\n0.67 0.33 0.93\nTi\n0.33 0.67 0.43\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.83 0.66 0.25\nZn\n0.17 0.83 0.75\nZn\n0.66 0.83 0.75\nZn\n0.34 0.17 0.25\nZn\n0.83 0.17 0.25\nZn\n0.17 0.34 0.75", + "slices": "Ti Ti Ti Ti Zn Zn Zn Zn Zn Zn Zn Zn 0 2 - o - 0 2 o o - 0 2 o + - 0 10 - o o 0 10 o + o 0 6 - o o 0 6 o o o 0 4 o + o 0 4 o o o 0 4 + + o 0 7 o o - 0 9 o + o 0 9 o o o 0 11 o o - 0 8 o o - 0 3 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 7 o - o 1 7 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 11 o o o 1 11 + o o 1 8 o o o 1 8 o - o 1 10 o o o 1 6 o o o 1 2 o o o 2 7 o - o 2 7 + o o 2 9 o o + 2 4 o o + 2 4 + o + 2 4 + + + 2 11 o o o 2 11 + o o 2 8 o o o 2 8 o - o 2 10 o o + 2 6 o o + 3 10 - o o 3 10 o + o 3 6 - o o 3 6 o o o 3 9 o + o 3 9 o o o 3 5 o + o 3 5 o o o 3 5 + + o 3 7 o o o 3 11 o o o 3 8 o o o 4 8 - - - 4 10 - o o 4 7 o - - 4 6 - - o 4 11 o o - 4 9 o o o 5 8 - - o 5 10 - o o 5 6 - - o 5 7 o - o 5 9 o o o 5 11 o o o 6 9 o o o 6 9 + + o 6 10 o + o 6 10 o o o 7 11 o + o 7 11 o o o 7 8 - o o 7 8 o o o 8 11 o o o 8 11 + + o 9 10 - o o 9 10 o o o " + }, + { + "local_env": "Pnma\nZn (4c) [Y@]123[Y@@]45[Zn]672[Zn]289%10[Zn@]%111[Y@]1%12[Zn]342[Zn]2581[Y@]17[Y]69%11[Zn]%10%1221\nZn (4c) [Y]12[Zn]3[Y@]45[Zn]672[Zn@@]21[Zn@]18[Zn]9346[Zn@@]38[Y]421[Zn@@]57[Zn@]934\nZn (4c) [Zn]12[Zn]3456[Zn@@]78[Y@@]91[Zn@]14[Zn]469[Y@]68[Zn]895[Y@]27[Zn@@]38[Y]1469\nY (4c) [Zn]1[Zn]2[Zn]3[Zn]452[Y]2678[Zn]9%101[Zn]1[Zn@@]%119[Zn]961[Zn]7[Zn]4[Zn]5[Zn@]89[Zn]%11[Zn@]32%10", + "composition": "Y4Zn12", + "cif_symmetrized": "data_YZn3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.71\n_cell_length_b 4.39\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural YZn3\n_chemical_formula_sum 'Y4 Zn12'\n_cell_volume 298.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.22 0.75 0.16 1.0\n Zn Zn1 4 0.04 0.25 0.39 1.0\n Zn Zn2 4 0.08 0.75 0.85 1.0\n Zn Zn3 4 0.22 0.25 0.96 1.0\n", + "cif_p1": "data_YZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 6.71\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn3\n_chemical_formula_sum 'Y4 Zn12'\n_cell_volume 298.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.25 0.78 0.16 1.0\n Y Y13 1 0.75 0.22 0.84 1.0\n Y Y14 1 0.25 0.28 0.34 1.0\n Y Y15 1 0.75 0.72 0.66 1.0\n Zn Zn0 1 0.25 0.04 0.61 1.0\n Zn Zn1 1 0.75 0.96 0.39 1.0\n Zn Zn2 1 0.25 0.54 0.89 1.0\n Zn Zn3 1 0.75 0.46 0.11 1.0\n Zn Zn4 1 0.75 0.78 0.96 1.0\n Zn Zn5 1 0.25 0.22 0.04 1.0\n Zn Zn6 1 0.75 0.28 0.54 1.0\n Zn Zn7 1 0.25 0.72 0.46 1.0\n Zn Zn8 1 0.75 0.08 0.15 1.0\n Zn Zn9 1 0.25 0.92 0.85 1.0\n Zn Zn10 1 0.75 0.58 0.35 1.0\n Zn Zn11 1 0.25 0.42 0.65 1.0\n", + "zmatrix": "Y\nY 1 8.1\nY 1 3.8 2 36\nY 2 3.8 3 60 1 0\nZn 3 3.2 2 35 4 -156\nZn 4 3.2 1 35 3 156\nZn 2 3.1 4 59 5 -85\nZn 1 3.1 3 59 6 85\nZn 7 2.8 4 56 2 95\nZn 8 2.8 3 56 1 -95\nZn 5 2.8 2 56 3 21\nZn 6 2.8 1 56 4 -21\nZn 8 2.6 10 57 3 76\nZn 7 2.6 9 57 4 -76\nZn 6 2.6 12 57 8 -31\nZn 5 2.6 11 57 7 31", + "mbid": "mb-log-kvrh-04735", + "atom_sequences": "Y Y Y Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Y Y Y Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 4.39 6.71 10.12 90 90 90", + "crystal_text_llm": "4.4 6.7 10.1\n90 90 90\nY\n0.25 0.78 0.16\nY\n0.75 0.22 0.84\nY\n0.25 0.28 0.34\nY\n0.75 0.72 0.66\nZn\n0.25 0.04 0.61\nZn\n0.75 0.96 0.39\nZn\n0.25 0.54 0.89\nZn\n0.75 0.46 0.11\nZn\n0.75 0.78 0.96\nZn\n0.25 0.22 0.04\nZn\n0.75 0.28 0.54\nZn\n0.25 0.72 0.46\nZn\n0.75 0.08 0.15\nZn\n0.25 0.92 0.85\nZn\n0.75 0.58 0.35\nZn\n0.25 0.42 0.65", + "slices": "Y Y Y Y Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn 0 7 - o o 0 7 o o o 0 14 - o o 0 14 o o o 0 12 - + o 0 12 o + o 0 8 - o - 0 8 o o - 0 5 - o o 0 5 o o o 0 6 o o - 0 11 o o o 0 9 o + o 0 13 o o - 1 4 o o o 1 4 + o o 1 9 o o + 1 9 + o + 1 13 o - o 1 13 + - o 1 15 o o o 1 15 + o o 1 6 o o o 1 6 + o o 1 12 o o + 1 8 o - o 1 10 o o o 1 7 o o + 2 12 - o o 2 12 o o o 2 5 - - o 2 5 o - o 2 7 - o o 2 7 o o o 2 14 - o o 2 14 o o o 2 10 - o o 2 10 o o o 2 9 o o o 2 4 o o o 2 15 o o o 2 11 o o o 3 15 o o o 3 15 + o o 3 11 o o o 3 11 + o o 3 6 o o o 3 6 + o o 3 4 o + o 3 4 + + o 3 13 o o o 3 13 + o o 3 14 o o o 3 10 o o o 3 5 o o o 3 8 o o o 4 5 - - o 4 5 o - o 4 10 - o o 4 10 o o o 4 11 o - o 4 13 o - o 4 15 o o o 5 11 o o o 5 11 + o o 5 14 o o o 5 12 o + o 5 10 o + o 6 7 - o + 6 7 o o + 6 8 - o o 6 8 o o o 6 15 o o o 6 9 o o + 6 13 o o o 7 9 o o o 7 9 + o o 7 12 o o o 7 8 o o - 7 14 o o o 8 13 o o o 8 13 + o o 8 12 o + + 9 12 - o o 9 12 o o o 9 13 o - - 10 15 o o o 10 15 + o o 10 14 o o o 11 14 - o o 11 14 o o o 11 15 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Fe]1234[Fe]567[Fe]891[Al]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nC (1b) [C@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [C][Fe][C]", + "composition": "CAlFe3", + "cif_symmetrized": "data_AlFe3C\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlFe3C\n_chemical_formula_sum 'Al1 Fe3 C1'\n_cell_volume 52.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_AlFe3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlFe3C\n_chemical_formula_sum 'Al1 Fe3 C1'\n_cell_volume 52.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Fe Fe4 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Al\nFe 1 2.7\nFe 1 2.7 2 60\nFe 1 2.7 2 60 3 71\nC 2 1.9 3 45 4 55", + "mbid": "mb-log-kvrh-04751", + "atom_sequences": "Al Fe Fe Fe C", + "atom_sequences_plusplus": "Al Fe Fe Fe C 3.76 3.76 3.76 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", + "slices": "Al Fe Fe Fe C 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 4 o o o 2 4 o o - 2 4 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "Pnma\nRh (4b) [O][Rh]([O])([O])([O])([O])[O]\nPr (4c) [O][Pr]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Pr][Pr]1[Rh]O[Rh]1\nO (8d) O1[Rh]2[Pr]3[Rh]41[Pr]2[Pr]34", + "composition": "O12Pr4Rh4", + "cif_symmetrized": "data_PrRhO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.92\n_cell_length_b 7.89\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural PrRhO3\n_chemical_formula_sum 'Pr4 Rh4 O12'\n_cell_volume 254.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.08 0.75 0.02 1.0\n Rh Rh1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.05 0.81 1.0\n O O3 4 0.04 0.25 0.39 1.0\n", + "cif_p1": "data_PrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.92\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrRhO3\n_chemical_formula_sum 'Pr4 Rh4 O12'\n_cell_volume 254.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr16 1 0.48 0.58 0.75 1.0\n Pr Pr17 1 0.98 0.92 0.25 1.0\n Pr Pr18 1 0.02 0.08 0.75 1.0\n Pr Pr19 1 0.52 0.42 0.25 1.0\n Rh Rh12 1 0.5 0.0 0.5 1.0\n Rh Rh13 1 0.0 0.5 0.5 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.5 0.0 0.0 1.0\n O O0 1 0.81 0.2 0.45 1.0\n O O1 1 0.31 0.3 0.55 1.0\n O O2 1 0.69 0.7 0.05 1.0\n O O3 1 0.19 0.8 0.95 1.0\n O O4 1 0.19 0.8 0.55 1.0\n O O5 1 0.69 0.7 0.45 1.0\n O O6 1 0.31 0.3 0.95 1.0\n O O7 1 0.81 0.2 0.05 1.0\n O O8 1 0.39 0.04 0.25 1.0\n O O9 1 0.89 0.46 0.75 1.0\n O O10 1 0.11 0.54 0.25 1.0\n O O11 1 0.61 0.96 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 5.2\nPr 1 3.8 2 129\nPr 2 3.8 1 51 3 0\nRh 4 3.2 3 37 1 105\nRh 3 3.2 1 55 4 -52\nRh 4 3.5 6 69 5 125\nRh 4 3.2 5 76 7 -65\nO 5 2.1 4 54 1 -80\nO 5 2.1 6 18 1 0\nO 4 2.4 2 41 7 39\nO 1 2.6 6 87 10 -149\nO 6 2.1 1 52 10 -143\nO 4 2.4 2 41 1 2\nO 1 2.4 3 41 12 66\nO 8 2.1 4 54 11 56\nO 5 2.1 8 18 4 74\nO 1 2.3 9 50 14 -96\nO 6 2.1 7 18 4 28\nO 1 2.4 14 68 12 -40", + "mbid": "mb-log-kvrh-04757", + "atom_sequences": "Pr Pr Pr Pr Rh Rh Rh Rh O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pr Pr Pr Pr Rh Rh Rh Rh O O O O O O O O O O O O 5.44 5.92 7.89 90 90 90", + "crystal_text_llm": "5.4 5.9 7.9\n90 90 90\nPr\n0.48 0.58 0.75\nPr\n0.98 0.92 0.25\nPr\n0.02 0.08 0.75\nPr\n0.52 0.42 0.25\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.50 0.00\nRh\n0.50 0.00 0.00\nO\n0.81 0.20 0.45\nO\n0.31 0.30 0.55\nO\n0.69 0.70 0.05\nO\n0.19 0.80 0.95\nO\n0.19 0.80 0.55\nO\n0.69 0.70 0.45\nO\n0.31 0.30 0.95\nO\n0.81 0.20 0.05\nO\n0.39 0.04 0.25\nO\n0.89 0.46 0.75\nO\n0.11 0.54 0.25\nO\n0.61 0.96 0.75", + "slices": "Pr Pr Pr Pr Rh Rh Rh Rh O O O O O O O O O O O O 0 9 o o o 0 14 o o o 0 12 o o o 0 11 o o o 0 17 o o o 0 13 o o o 0 10 o o + 0 19 o o o 1 10 o o o 1 13 o o o 1 15 o + o 1 8 o + o 1 11 + o - 1 18 + o o 1 12 + o o 1 16 + + o 2 19 - - o 2 8 - o o 2 15 - o + 2 17 - o o 2 12 o - o 2 11 o - o 2 9 o o o 2 14 o o o 3 14 o o - 3 16 o o o 3 9 o o o 3 18 o o o 3 15 o o o 3 8 o o o 3 10 o o o 3 13 o o o 4 12 o - o 4 16 o o o 4 9 o o o 4 13 o - o 4 19 o - o 4 8 o o o 5 8 - o o 5 17 - o o 5 13 - o o 5 9 o o o 5 18 o o o 5 12 o o o 6 17 - o - 6 15 - o o 6 10 - o o 6 14 o o - 6 11 o o - 6 18 o o o 7 11 o - - 7 14 o o - 7 16 o o o 7 19 o - - 7 10 o - o 7 15 o o o " + }, + { + "local_env": "R-3m\nCl (1a) Cl[Sr]Cl.Cl[Sr]Cl.Cl[Sr]Cl.Cl[Sr].[Sr].[Sr]\nN (1b) [Sr]1[Sr][N]2([Sr]1)[Sr][Sr][Sr]2\nSr (2c) [N][Sr][N].[N].[Cl].[Cl].[Cl]", + "composition": "ClNSr2", + "cif_symmetrized": "data_Sr2NCl\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 21.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Sr2NCl\n_chemical_formula_sum 'Sr6 N3 Cl3'\n_cell_volume 282.96\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 6 0.0 0.0 0.23 1.0\n N N1 3 -0.0 -0.0 0.5 1.0\n Cl Cl2 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr2NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 7.46\n_cell_angle_alpha 30.43\n_cell_angle_beta 30.43\n_cell_angle_gamma 30.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2NCl\n_chemical_formula_sum 'Sr2 N1 Cl1'\n_cell_volume 94.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.77 0.77 0.77 1.0\n Sr Sr3 1 0.23 0.23 0.23 1.0\n N N0 1 0.5 0.5 0.5 1.0\n Cl Cl1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 11.5\nN 1 5.8 2 0\nCl 2 4.9 3 180 1 90", + "mbid": "mb-log-kvrh-04773", + "atom_sequences": "Sr Sr N Cl", + "atom_sequences_plusplus": "Sr Sr N Cl 7.46 7.46 7.46 30 30 30", + "crystal_text_llm": "7.5 7.5 7.5\n30 30 30\nSr\n0.77 0.77 0.77\nSr\n0.23 0.23 0.23\nN\n0.50 0.50 0.50\nCl\n0.00 0.00 0.00", + "slices": "Sr Sr N Cl 0 3 + o + 0 3 o + + 0 3 + + o 0 2 o o + 0 2 + o o 0 2 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "Immm\nCe (1a) [Al]12[Al]34[Al]5[Al]672[Ni]281[Al]1[Al]968[Ni]657[Ce]52[Ni]278[Al]3[Al]3%102[Al]4[Ni]253[Al]38%10[Al]7[Al]1([Al]96)[Al]23\nAl (1d) [Al]1[Al][Ni]231[Al]1[Al]2[Al]2431[Al]1[Al]2[Ni]241[Al][Al]2\nNi (2j) [Ce]12[Al]345[Al]671[Ni]1895[Al]5%102[Ce]4[Al]29%10[Al]3[Al]782[Al@]615\nAl (4l) [Ce]12[Al@]34[Al@@]51[Ni@]16[Al]785[Al@@]54[Ce]3[Ni]342[Al]2[Al]674([Al]13)[Ni@@]852", + "composition": "Al5CeNi2", + "cif_symmetrized": "data_CeAl5Ni2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.98\n_cell_length_b 7.03\n_cell_length_c 9.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural CeAl5Ni2\n_chemical_formula_sum 'Ce2 Al10 Ni4'\n_cell_volume 265.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.0 0.0 1.0\n Al Al1 8 0.0 0.19 0.34 1.0\n Al Al2 2 0.0 0.5 0.0 1.0\n Ni Ni3 4 0.0 0.5 0.24 1.0\n", + "cif_p1": "data_CeAl5Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 68.63\n_cell_angle_beta 71.38\n_cell_angle_gamma 71.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl5Ni2\n_chemical_formula_sum 'Ce1 Al5 Ni2'\n_cell_volume 132.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce7 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.66 0.15 0.53 1.0\n Al Al2 1 0.34 0.85 0.47 1.0\n Al Al3 1 0.34 0.47 0.85 1.0\n Al Al4 1 0.66 0.53 0.15 1.0\n Ni Ni5 1 0.76 0.74 0.74 1.0\n Ni Ni6 1 0.24 0.26 0.26 1.0\n", + "zmatrix": "Ce\nAl 1 5.1\nAl 2 2.8 1 78\nAl 2 2.8 3 90 1 -141\nAl 4 2.7 2 62 3 -58\nAl 3 2.7 2 62 4 -58\nNi 4 2.5 5 58 6 -112\nNi 2 2.3 3 58 6 71", + "mbid": "mb-log-kvrh-04776", + "atom_sequences": "Ce Al Al Al Al Al Ni Ni", + "atom_sequences_plusplus": "Ce Al Al Al Al Al Ni Ni 3.98 6.23 6.23 68 71 71", + "crystal_text_llm": "4.0 6.2 6.2\n68 71 71\nCe\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.66 0.15 0.53\nAl\n0.34 0.85 0.47\nAl\n0.34 0.47 0.85\nAl\n0.66 0.53 0.15\nNi\n0.76 0.74 0.74\nNi\n0.24 0.26 0.26", + "slices": "Ce Al Al Al Al Al Ni Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 6 - - - 0 6 o - - 0 1 o - o 0 1 o o - 0 3 - - o 0 3 o - - 0 3 o - o 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - o - 0 2 - o o 0 2 o o - 0 7 - o o 0 7 o o o 1 2 - o o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o o o 1 6 - o o 1 7 o o o 2 3 o - o 2 3 + - o 2 6 o - o 2 7 o o o 2 7 + o o 2 4 o o o 2 5 o o o 3 4 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 7 o + o 4 7 o o + 4 6 - o o 4 6 o o o 4 5 - o + 4 5 o o + 5 7 o o o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "P2_1/c\nAl (4e) I[Al](I)(I)I\nI (4e) [Al]I\nI (4e) [Al]I\nI (4e) [Al]I.[Al]", + "composition": "Al4I12", + "cif_symmetrized": "data_AlI3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 10.21\n_cell_length_b 6.74\n_cell_length_c 12.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural AlI3\n_chemical_formula_sum 'Al4 I12'\n_cell_volume 845.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 4 0.19 0.0 0.05 1.0\n I I1 4 0.0 0.71 0.39 1.0\n I I2 4 0.31 0.23 0.96 1.0\n I I3 4 0.32 0.72 0.7 1.0\n", + "cif_p1": "data_AlI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74\n_cell_length_b 10.21\n_cell_length_c 12.94\n_cell_angle_alpha 108.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlI3\n_chemical_formula_sum 'Al4 I12'\n_cell_volume 845.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.81 0.95 1.0\n Al Al1 1 0.5 0.19 0.55 1.0\n Al Al2 1 1.0 0.19 0.05 1.0\n Al Al3 1 0.5 0.81 0.45 1.0\n I I4 1 0.78 0.68 0.8 1.0\n I I5 1 0.28 0.32 0.7 1.0\n I I6 1 0.22 0.32 0.2 1.0\n I I7 1 0.72 0.68 0.3 1.0\n I I8 1 0.23 0.69 0.04 1.0\n I I9 1 0.73 0.31 0.46 1.0\n I I10 1 0.77 0.31 0.96 1.0\n I I11 1 0.27 0.69 0.54 1.0\n I I12 1 0.79 1.0 0.11 1.0\n I I13 1 0.29 0.0 0.39 1.0\n I I14 1 0.21 0.0 0.89 1.0\n I I15 1 0.71 1.0 0.61 1.0\n", + "zmatrix": "Al\nAl 1 7.7\nAl 2 7.3 1 125\nAl 2 6.9 1 60 3 0\nI 2 5.4 4 51 1 -57\nI 2 2.5 5 64 1 -16\nI 4 5.4 2 51 3 57\nI 4 2.5 7 64 3 16\nI 8 4.7 7 60 4 -92\nI 2 2.5 6 120 8 20\nI 6 4.7 5 60 2 92\nI 4 2.5 8 120 10 -29\nI 8 4.7 9 62 4 -102\nI 2 2.7 10 110 6 128\nI 6 4.7 11 62 2 102\nI 4 2.7 12 110 8 -128", + "mbid": "mb-log-kvrh-04777", + "atom_sequences": "Al Al Al Al I I I I I I I I I I I I", + "atom_sequences_plusplus": "Al Al Al Al I I I I I I I I I I I I 6.74 10.21 12.94 108 90 90", + "crystal_text_llm": "6.7 10.2 12.9\n108 90 90\nAl\n0.00 0.81 0.95\nAl\n0.50 0.19 0.55\nAl\n1.00 0.19 0.05\nAl\n0.50 0.81 0.45\nI\n0.78 0.68 0.80\nI\n0.28 0.32 0.70\nI\n0.22 0.32 0.20\nI\n0.72 0.68 0.30\nI\n0.23 0.69 0.04\nI\n0.73 0.31 0.46\nI\n0.77 0.31 0.96\nI\n0.27 0.69 0.54\nI\n0.79 1.00 0.11\nI\n0.29 0.00 0.39\nI\n0.21 0.00 0.89\nI\n0.71 1.00 0.61", + "slices": "Al Al Al Al I I I I I I I I I I I I 0 4 - o o 0 12 - o + 0 8 o o + 0 14 o + o 1 13 o o o 1 5 o o o 1 15 o - o 1 9 o o o 2 12 o - o 2 10 o o - 2 14 + o - 2 6 + o o 3 11 o o o 3 13 o + o 3 7 o o o 3 15 o o o " + }, + { + "local_env": "P-62m\nMn (1b) [Er]123[Er]456[Er]783[Mn]39%10%11%124[Er]4%131[Er]123[Er]2%11%13[Er]6%104[Er]579[Er]8%1212\nBi (2c) [Er]1[Er]234[Er][Er]561[Bi]4[Er]([Er]2)([Er]3)([Er]5)[Er]6\nEr (3f) [Er]1[Bi]2[Er][Bi]1[Er]1342[Mn]256[Er]783([Mn]31([Er]427([Er]5)[Er]3)[Er]8)[Er]6\nEr (3g) [Er]1[Bi]2[Er]3[Er]4[Bi]1[Er]1562[Mn]234[Er@@]36[Bi]5[Er][Bi]1[Er]23", + "composition": "Bi2Er6Mn", + "cif_symmetrized": "data_Er6MnBi2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.24\n_cell_length_b 8.24\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Er6MnBi2\n_chemical_formula_sum 'Er6 Mn1 Bi2'\n_cell_volume 250.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 3 0.0 0.23 0.0 1.0\n Er Er1 3 0.0 0.61 0.5 1.0\n Mn Mn2 1 0.0 0.0 0.5 1.0\n Bi Bi3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_Er6MnBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.24\n_cell_length_b 8.24\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er6MnBi2\n_chemical_formula_sum 'Er6 Mn1 Bi2'\n_cell_volume 250.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.23 0.0 0.0 1.0\n Er Er2 1 0.0 0.61 0.5 1.0\n Er Er3 1 0.39 0.39 0.5 1.0\n Er Er4 1 0.77 0.77 0.0 1.0\n Er Er5 1 0.0 0.23 0.0 1.0\n Er Er6 1 0.61 0.0 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Bi Bi7 1 0.33 0.67 0.0 1.0\n Bi Bi8 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Er\nEr 1 6.6\nEr 1 3.5 2 39\nEr 3 3.8 1 101 2 -103\nEr 1 3.3 3 62 2 7\nEr 1 3.8 3 74 4 92\nMn 5 2.9 1 55 3 -71\nBi 5 3.2 4 30 3 113\nBi 4 3.2 1 30 6 35", + "mbid": "mb-log-kvrh-04778", + "atom_sequences": "Er Er Er Er Er Er Mn Bi Bi", + "atom_sequences_plusplus": "Er Er Er Er Er Er Mn Bi Bi 8.24 8.24 4.26 90 90 120", + "crystal_text_llm": "8.2 8.2 4.3\n90 90 119\nEr\n0.23 0.00 0.00\nEr\n0.00 0.61 0.50\nEr\n0.39 0.39 0.50\nEr\n0.77 0.77 0.00\nEr\n0.00 0.23 0.00\nEr\n0.61 0.00 0.50\nMn\n0.00 0.00 0.50\nBi\n0.33 0.67 0.00\nBi\n0.67 0.33 0.00", + "slices": "Er Er Er Er Er Er Mn Bi Bi 0 1 o - - 0 1 o - o 0 3 - - o 0 6 o o - 0 6 o o o 0 2 o o - 0 2 o o o 0 4 o o o 0 7 o - o 0 8 o o o 0 5 o o o 0 5 o o - 1 8 - o o 1 8 - o + 1 3 - o o 1 3 - o + 1 6 o + o 1 4 o o o 1 4 o o + 1 7 o o o 1 7 o o + 2 4 o o o 2 4 o o + 2 6 o o o 2 7 o o o 2 7 o o + 2 8 o o o 2 8 o o + 2 3 o o o 2 3 o o + 3 7 o o o 3 5 o + - 3 5 o + o 3 8 o o o 3 6 + + - 3 6 + + o 3 4 + + o 4 5 - o - 4 5 - o o 4 8 - o o 4 6 o o - 4 6 o o o 4 7 o o o 5 7 o - o 5 7 o - + 5 8 o o o 5 8 o o + 5 6 + o o " + }, + { + "local_env": "I4_1/amd\nSi (2a) [O][Si]([O])([O])[O]\nZr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (8h) [Zr][Si]O[Zr]", + "composition": "O8Si2Zr2", + "cif_symmetrized": "data_ZrSiO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 6.71\n_cell_length_b 6.71\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ZrSiO4\n_chemical_formula_sum 'Zr4 Si4 O16'\n_cell_volume 271.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.5 1.0\n Si Si1 4 0.0 0.0 0.0 1.0\n O O2 16 0.0 0.18 0.82 1.0\n", + "cif_p1": "data_ZrSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 106.77\n_cell_angle_beta 106.77\n_cell_angle_gamma 115.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSiO4\n_chemical_formula_sum 'Zr2 Si2 O8'\n_cell_volume 135.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr10 1 0.12 0.88 0.25 1.0\n Zr Zr11 1 0.88 0.12 0.75 1.0\n Si Si8 1 0.62 0.38 0.25 1.0\n Si Si9 1 0.38 0.62 0.75 1.0\n O O0 1 0.8 0.37 0.07 1.0\n O O1 1 0.74 0.8 0.93 1.0\n O O2 1 0.37 0.8 0.57 1.0\n O O3 1 0.8 0.74 0.43 1.0\n O O4 1 0.26 0.2 0.07 1.0\n O O5 1 0.2 0.63 0.93 1.0\n O O6 1 0.2 0.26 0.57 1.0\n O O7 1 0.63 0.2 0.43 1.0\n", + "zmatrix": "Zr\nZr 1 7.7\nSi 2 3.7 1 28\nSi 3 3.7 1 50 2 0\nO 3 1.6 2 106 4 163\nO 4 1.6 3 74 2 61\nO 4 1.6 1 17 6 0\nO 3 1.6 5 97 7 -33\nO 3 1.6 8 116 5 -124\nO 4 1.6 7 116 6 124\nO 4 1.6 10 97 6 124\nO 3 1.6 2 17 9 0", + "mbid": "mb-log-kvrh-04781", + "atom_sequences": "Zr Zr Si Si O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Si Si O O O O O O O O 5.62 5.62 5.62 106 106 115", + "crystal_text_llm": "5.6 5.6 5.6\n106 106 115\nZr\n0.12 0.88 0.25\nZr\n0.88 0.12 0.75\nSi\n0.62 0.38 0.25\nSi\n0.38 0.62 0.75\nO\n0.80 0.37 0.07\nO\n0.74 0.80 0.93\nO\n0.37 0.80 0.57\nO\n0.80 0.74 0.43\nO\n0.26 0.20 0.07\nO\n0.20 0.63 0.93\nO\n0.20 0.26 0.57\nO\n0.63 0.20 0.43", + "slices": "Zr Zr Si Si O O O O O O O O 0 5 - o - 0 7 - o o 0 4 - o o 0 8 o + o 0 10 o + o 0 9 o o - 0 6 o o o 0 11 o + o 1 6 o - o 1 11 o o o 1 4 o o + 1 7 o - o 1 5 o - o 1 10 + o o 1 9 + o o 1 8 + o + 2 8 o o o 2 7 o o o 2 4 o o o 2 11 o o o 3 6 o o o 3 9 o o o 3 10 o o o 3 5 o o o " + }, + { + "local_env": "Pmmn\nI (2a) I[Zr][Zr](I)I.[I].[I]\nN (2a) [Zr][N]([Zr])([Zr])[Zr]\nZr (2b) [N][Zr](I)(I)([N])([N])[N]", + "composition": "I2N2Zr2", + "cif_symmetrized": "data_ZrIN\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.77\n_cell_length_b 4.16\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural ZrIN\n_chemical_formula_sum 'Zr2 I2 N2'\n_cell_volume 155.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.5 0.91 1.0\n I I1 2 0.0 0.0 0.32 1.0\n N N2 2 0.0 0.0 0.98 1.0\n", + "cif_p1": "data_ZrIN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 4.16\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIN\n_chemical_formula_sum 'Zr2 I2 N2'\n_cell_volume 155.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.75 0.91 1.0\n Zr Zr3 1 0.75 0.25 0.09 1.0\n I I4 1 0.75 0.75 0.68 1.0\n I I5 1 0.25 0.25 0.32 1.0\n N N0 1 0.25 0.25 0.98 1.0\n N N1 1 0.75 0.75 0.02 1.0\n", + "zmatrix": "Zr\nZr 1 8.6\nI 1 3.0 2 29\nI 2 3.0 3 43 1 0\nN 1 2.2 3 103 4 71\nN 2 2.2 4 103 3 -71", + "mbid": "mb-log-kvrh-04798", + "atom_sequences": "Zr Zr I I N N", + "atom_sequences_plusplus": "Zr Zr I I N N 3.77 4.16 9.88 90 90 90", + "crystal_text_llm": "3.8 4.2 9.9\n90 90 90\nZr\n0.25 0.75 0.91\nZr\n0.75 0.25 0.09\nI\n0.75 0.75 0.68\nI\n0.25 0.25 0.32\nN\n0.25 0.25 0.98\nN\n0.75 0.75 0.02", + "slices": "Zr Zr I I N N 0 5 - o + 0 5 o o + 0 4 o o o 0 4 o + o 0 2 o o o 0 2 - o o 1 4 o o - 1 4 + o - 1 5 o - o 1 5 o o o 1 3 + o o 1 3 o o o 2 5 o o + 3 4 o o - " + }, + { + "local_env": "I4/mmm\nY (1a) [Si]12[Cu@]34[Cu@]51[Cu@@]16[Cu@@]73[Si@]34[Y]489%10[Si@]%112[Cu@@]2%12[Cu@@]%13%11[Si@@]39[Cu@@]3%13[Cu@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCu (2d) [Cu]1[Si]234[Y][Si]56([Y]2)[Cu]2784[Si]41([Y][Si]8([Cu]32)([Y]4)[Cu]6)[Cu]57\nSi (2e) [Y]1[Si]234[Si]5671[Cu@]18[Y@@]93[Y]3%104[Y@@]42[Cu@]51[Cu]7%104[Cu]6893", + "composition": "Cu2Si2Y", + "cif_symmetrized": "data_Y(CuSi)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(CuSi)2\n_chemical_formula_sum 'Y2 Cu4 Si4'\n_cell_volume 157.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Cu Cu2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(CuSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 5.72\n_cell_angle_alpha 110.36\n_cell_angle_beta 110.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(CuSi)2\n_chemical_formula_sum 'Y1 Cu2 Si2'\n_cell_volume 78.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.62 0.62 0.24 1.0\n Si Si4 1 0.38 0.38 0.76 1.0\n", + "zmatrix": "Y\nCu 1 3.2\nCu 2 2.8 1 64\nSi 2 2.4 3 54 1 -76\nSi 2 2.4 3 54 1 104", + "mbid": "mb-log-kvrh-04799", + "atom_sequences": "Y Cu Cu Si Si", + "atom_sequences_plusplus": "Y Cu Cu Si Si 3.98 3.98 5.72 110 110 90", + "crystal_text_llm": "4.0 4.0 5.7\n110 110 90\nY\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76", + "slices": "Y Cu Cu Si Si 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o 3 4 o o - " + }, + { + "local_env": "P-6m2\nSe (1a) [Ho][Ho][Se][HoH].[HoH].[HoH2].[HoH2]\nH (1d) [Se]1[HoH]23[Se][Ho]45([Ho]1([Se]3)([Se]4)[Se]5)[Se]2\nHo (1f) [Se][HoH3]([Se])[Se].[Se].[Se].[Se]", + "composition": "HHoSe", + "cif_symmetrized": "data_HoHSe\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural HoHSe\n_chemical_formula_sum 'Ho1 H1 Se1'\n_cell_volume 49.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.67 0.33 0.5 1.0\n H H1 1 0.33 0.67 0.5 1.0\n Se Se2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HoHSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoHSe\n_chemical_formula_sum 'Ho1 H1 Se1'\n_cell_volume 49.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.67 0.33 0.5 1.0\n H H0 1 0.33 0.67 0.5 1.0\n Se Se1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ho\nH 1 2.2\nSe 2 2.9 1 68", + "mbid": "mb-log-kvrh-04804", + "atom_sequences": "Ho H Se", + "atom_sequences_plusplus": "Ho H Se 3.82 3.82 3.9 90 90 120", + "crystal_text_llm": "3.8 3.8 3.9\n90 90 120\nHo\n0.67 0.33 0.50\nH\n0.33 0.67 0.50\nSe\n0.00 0.00 0.00", + "slices": "Ho H Se 0 1 o o o 0 1 o - o 0 1 + o o 0 2 + o + 0 2 + o o 0 2 + + + 0 2 + + o 0 2 o o + 0 2 o o o 1 2 + + + 1 2 + + o 1 2 o + + 1 2 o + o 1 2 o o + 1 2 o o o " + }, + { + "local_env": "P4/nmm\nFe (2a) [Tb]12[Si]3[Tb]4[Si@@]51[Fe]1634[Si@]32[Tb]5[Si]6[Tb]13\nTb (2c) [Si]12[Tb@]34[Si@@]56[Tb@@]73[Si]3[Fe]892[Fe]2%101[Si@]1%11[Tb@@]45[Tb@]67[Si@]45[Tb]6821[Fe]%10%114[Fe]3956\nSi (2c) [Tb]123[Tb]456[Fe]783[Fe]392[Tb]2%101[Tb]14[Fe]457[Si]6832[Fe]9%1014", + "composition": "Fe2Si2Tb2", + "cif_symmetrized": "data_TbFeSi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural TbFeSi\n_chemical_formula_sum 'Tb2 Fe2 Si2'\n_cell_volume 107.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.5 0.31 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Si Si2 2 0.0 0.5 0.82 1.0\n", + "cif_p1": "data_TbFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbFeSi\n_chemical_formula_sum 'Tb2 Fe2 Si2'\n_cell_volume 107.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.75 0.75 0.31 1.0\n Tb Tb5 1 0.25 0.25 0.69 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.82 1.0\n Si Si1 1 0.25 0.25 0.18 1.0\n", + "zmatrix": "Tb\nTb 1 3.8\nFe 1 2.9 2 95\nFe 3 2.9 1 60 2 93\nSi 2 3.0 1 58 3 150\nSi 3 2.3 4 52 1 86", + "mbid": "mb-log-kvrh-04812", + "atom_sequences": "Tb Tb Fe Fe Si Si", + "atom_sequences_plusplus": "Tb Tb Fe Fe Si Si 4.04 4.04 6.6 90 90 90", + "crystal_text_llm": "4.0 4.0 6.6\n90 90 90\nTb\n0.75 0.75 0.31\nTb\n0.25 0.25 0.69\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSi\n0.75 0.75 0.82\nSi\n0.25 0.25 0.18", + "slices": "Tb Tb Fe Fe Si Si 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 3 o o o 0 3 + o o 0 2 o o o 0 2 o + o 0 4 o o - 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o - + 1 3 o o + 1 5 o o o 1 5 o o + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - - 2 4 o o - 3 4 - o - 3 4 o o - 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P2_1/c\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nTi (4e) [O][Ti]([O])([O])[O]", + "composition": "Ba8O16Ti4", + "cif_symmetrized": "data_Ba2TiO4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.24\n_cell_length_b 7.77\n_cell_length_c 12.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural Ba2TiO4\n_chemical_formula_sum 'Ba8 Ti4 O16'\n_cell_volume 517.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.02 0.0 0.3 1.0\n Ba Ba1 4 0.31 0.66 0.57 1.0\n Ti Ti2 4 0.34 0.22 0.58 1.0\n O O3 4 0.14 0.17 0.14 1.0\n O O4 4 0.27 0.18 0.93 1.0\n O O5 4 0.28 0.51 0.06 1.0\n O O6 4 0.33 0.74 0.31 1.0\n", + "cif_p1": "data_Ba2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24\n_cell_length_b 7.77\n_cell_length_c 10.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2TiO4\n_chemical_formula_sum 'Ba8 Ti4 O16'\n_cell_volume 517.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba20 1 0.72 1.0 0.7 1.0\n Ba Ba21 1 0.78 0.5 0.8 1.0\n Ba Ba22 1 0.28 0.0 0.3 1.0\n Ba Ba23 1 0.22 0.5 0.2 1.0\n Ba Ba24 1 0.27 0.66 0.57 1.0\n Ba Ba25 1 0.23 0.16 0.93 1.0\n Ba Ba26 1 0.73 0.34 0.43 1.0\n Ba Ba27 1 0.77 0.84 0.07 1.0\n Ti Ti16 1 0.24 0.22 0.58 1.0\n Ti Ti17 1 0.26 0.72 0.92 1.0\n Ti Ti18 1 0.76 0.78 0.42 1.0\n Ti Ti19 1 0.74 0.28 0.08 1.0\n O O0 1 0.16 0.32 0.43 1.0\n O O1 1 0.34 0.82 0.07 1.0\n O O2 1 0.84 0.68 0.57 1.0\n O O3 1 0.66 0.18 0.93 1.0\n O O4 1 0.49 0.33 0.64 1.0\n O O5 1 0.01 0.83 0.86 1.0\n O O6 1 0.51 0.67 0.36 1.0\n O O7 1 0.99 0.17 0.14 1.0\n O O8 1 0.02 0.26 0.69 1.0\n O O9 1 0.48 0.76 0.81 1.0\n O O10 1 0.98 0.74 0.31 1.0\n O O11 1 0.52 0.24 0.19 1.0\n O O12 1 0.71 0.01 0.44 1.0\n O O13 1 0.79 0.51 0.06 1.0\n O O14 1 0.29 0.99 0.56 1.0\n O O15 1 0.21 0.49 0.94 1.0\n", + "zmatrix": "Ba\nBa 1 4.0\nBa 2 7.1 1 107\nBa 3 4.0 2 73 1 0\nBa 1 4.0 2 61 4 30\nBa 2 4.6 5 78 3 -71\nBa 3 4.0 4 61 2 -30\nBa 4 4.6 7 78 5 104\nTi 5 3.4 3 32 6 -4\nTi 5 3.7 2 60 6 63\nTi 7 3.4 1 32 8 4\nTi 7 3.7 4 60 8 -63\nO 9 1.8 4 14 3 -84\nO 8 2.7 4 37 11 -118\nO 11 1.8 2 14 1 84\nO 6 2.7 2 37 9 118\nO 9 1.8 2 14 7 7\nO 10 1.8 5 79 1 111\nO 11 1.8 4 14 5 -7\nO 12 1.8 7 79 3 -111\nO 9 1.8 6 49 13 -31\nO 10 1.8 1 21 2 -23\nO 11 1.8 8 49 15 31\nO 12 1.8 3 21 4 23\nO 7 2.6 3 48 24 -119\nO 12 1.8 8 9 20 -54\nO 5 2.6 1 48 22 119\nO 10 1.8 6 9 18 54", + "mbid": "mb-log-kvrh-04818", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O O O O 6.24 7.77 10.68 90 93 90", + "crystal_text_llm": "6.2 7.8 10.7\n90 93 90\nBa\n0.72 1.00 0.70\nBa\n0.78 0.50 0.80\nBa\n0.28 0.00 0.30\nBa\n0.22 0.50 0.20\nBa\n0.27 0.66 0.57\nBa\n0.23 0.16 0.93\nBa\n0.73 0.34 0.43\nBa\n0.77 0.84 0.07\nTi\n0.24 0.22 0.58\nTi\n0.26 0.72 0.92\nTi\n0.76 0.78 0.42\nTi\n0.74 0.28 0.08\nO\n0.16 0.32 0.43\nO\n0.34 0.82 0.07\nO\n0.84 0.68 0.57\nO\n0.66 0.18 0.93\nO\n0.49 0.33 0.64\nO\n0.01 0.83 0.86\nO\n0.51 0.67 0.36\nO\n0.99 0.17 0.14\nO\n0.02 0.26 0.69\nO\n0.48 0.76 0.81\nO\n0.98 0.74 0.31\nO\n0.52 0.24 0.19\nO\n0.71 0.01 0.44\nO\n0.79 0.51 0.06\nO\n0.29 0.99 0.56\nO\n0.21 0.49 0.94", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Ti Ti Ti Ti O O O O O O O O O O O O O O O O 0 26 o o o 0 21 o o o 0 24 o + o 0 16 o + o 0 15 o + o 0 14 o o o 0 17 + o o 0 20 + + o 1 16 o o o 1 15 o o o 1 21 o o o 1 20 + o o 1 27 + o o 1 14 o o o 1 17 + o o 1 25 o o + 2 22 - - o 2 19 - o o 2 12 o o o 2 13 o - o 2 26 o - o 2 18 o - o 2 23 o o o 2 24 o o o 3 27 o o - 3 19 - o o 3 12 o o o 3 25 - o o 3 22 - o o 3 23 o o o 3 13 o o o 3 18 o o o 4 12 o o o 4 14 - o o 4 16 o o o 4 26 o o o 4 18 o o o 4 21 o o o 5 17 o - o 5 20 o o o 5 27 o o o 5 19 - o + 5 13 o - + 5 15 o o o 6 23 o o o 6 24 o o o 6 16 o o o 6 18 o o o 6 12 + o o 6 14 o o o 7 13 o o o 7 15 o + - 7 17 + o - 7 25 o o o 7 22 o o o 7 19 o + o 8 12 o o o 8 20 o o o 8 26 o - o 8 16 o o o 9 27 o o o 9 17 o o o 9 21 o o o 9 13 o o + 10 18 o o o 10 24 o + o 10 22 o o o 10 14 o o o 11 15 o o - 11 23 o o o 11 19 o o o 11 25 o o o " + }, + { + "local_env": "Cmmm\nPb (1a) [Ni]1234[Pb@]56[Ho]789%10[Ho]%11%124[Ho]4%131[Ho]1%142[Ho]23%11[Ho]3%1157[Ni]568[Ho]%10%13([Pb@@]9%124)[Ho]%14%115[Pb@]123\nNi (2i) [Pb]123[Ho]4567[Ho]89%101[Ho]1%11%122[Ho]2%1334[Ho]345[Ni]568[Ni]7912[Ni]%12%134[Ho]%10%1135\nHo (2j) [Pb][Ni]1[Ni]2[Ho]341([Ni]2[Pb])[Ni]([Ni]3[Pb])[Ni]4[Pb]", + "composition": "Ho2Ni2Pb", + "cif_symmetrized": "data_Ho2Ni2Pb\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.92\n_cell_length_b 14.27\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Ho2Ni2Pb\n_chemical_formula_sum 'Ho4 Ni4 Pb2'\n_cell_volume 207.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.36 0.5 1.0\n Ni Ni1 4 0.0 0.2 0.0 1.0\n Pb Pb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ho2Ni2Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.92\n_cell_length_c 7.4\n_cell_angle_alpha 105.35\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2Ni2Pb\n_chemical_formula_sum 'Ho2 Ni2 Pb1'\n_cell_volume 103.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.5 0.64 0.28 1.0\n Ho Ho3 1 0.5 0.36 0.72 1.0\n Ni Ni0 1 0.0 0.2 0.4 1.0\n Ni Ni1 1 0.0 0.8 0.6 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 3.7\nNi 1 2.8 2 51\nNi 3 2.4 2 63 1 -70\nPb 3 2.9 1 72 4 143", + "mbid": "mb-log-kvrh-04820", + "atom_sequences": "Ho Ho Ni Ni Pb", + "atom_sequences_plusplus": "Ho Ho Ni Ni Pb 3.72 3.92 7.4 105 90 90", + "crystal_text_llm": "3.7 3.9 7.4\n105 90 90\nHo\n0.50 0.64 0.28\nHo\n0.50 0.36 0.72\nNi\n0.00 0.20 0.40\nNi\n0.00 0.80 0.60\nPb\n0.00 0.00 0.00", + "slices": "Ho Ho Ni Ni Pb 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 1 2 o o o 1 2 + o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o + 1 4 o + + 1 4 + o + 1 4 + + + 2 4 o o o 2 3 o - o 2 3 o o o 3 4 o + + 4 4 + o o " + }, + { + "local_env": "Pnma\nEu (4c) F[Eu](F)(F)(F)(F)F.[F].[F].[F]\nF (4c) F[Eu](F)(F)(F)F.F[Eu](F)(F)F.F[Eu]F\nF (8d) F[Eu](F)(F)F.F[Eu](F)F.F[Eu](F)F", + "composition": "Eu4F12", + "cif_symmetrized": "data_EuF3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.68\n_cell_length_b 7.13\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural EuF3\n_chemical_formula_sum 'Eu4 F12'\n_cell_volume 212.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 4 0.13 0.75 0.56 1.0\n F F1 8 0.16 0.07 0.39 1.0\n F F2 4 0.02 0.25 0.92 1.0\n", + "cif_p1": "data_EuF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 6.68\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuF3\n_chemical_formula_sum 'Eu4 F12'\n_cell_volume 212.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu12 1 0.94 0.63 0.75 1.0\n Eu Eu13 1 0.44 0.87 0.25 1.0\n Eu Eu14 1 0.56 0.13 0.75 1.0\n Eu Eu15 1 0.06 0.37 0.25 1.0\n F F0 1 0.39 0.16 0.43 1.0\n F F1 1 0.89 0.34 0.57 1.0\n F F2 1 0.11 0.66 0.07 1.0\n F F3 1 0.61 0.84 0.93 1.0\n F F4 1 0.58 0.52 0.25 1.0\n F F5 1 0.08 0.98 0.75 1.0\n F F6 1 0.92 0.02 0.25 1.0\n F F7 1 0.42 0.48 0.75 1.0\n F F8 1 0.39 0.16 0.07 1.0\n F F9 1 0.89 0.34 0.93 1.0\n F F10 1 0.11 0.66 0.43 1.0\n F F11 1 0.61 0.84 0.57 1.0\n", + "zmatrix": "Eu\nEu 1 4.5\nEu 1 3.8 2 95\nEu 2 3.8 3 47 1 180\nF 3 2.4 4 20 1 -114\nF 1 2.4 3 38 5 -47\nF 4 2.4 2 38 5 -152\nF 1 2.4 6 135 3 -40\nF 2 2.4 4 42 7 -118\nF 8 2.9 2 54 1 -163\nF 5 2.9 6 67 9 90\nF 3 2.4 1 42 6 -118\nF 4 2.4 5 66 9 76\nF 1 2.4 3 38 6 -123\nF 4 2.4 2 38 7 -123\nF 2 2.4 1 20 8 12", + "mbid": "mb-log-kvrh-04828", + "atom_sequences": "Eu Eu Eu Eu F F F F F F F F F F F F", + "atom_sequences_plusplus": "Eu Eu Eu Eu F F F F F F F F F F F F 4.47 6.68 7.13 90 90 90", + "crystal_text_llm": "4.5 6.7 7.1\n90 90 90\nEu\n0.94 0.63 0.75\nEu\n0.44 0.87 0.25\nEu\n0.56 0.13 0.75\nEu\n0.06 0.37 0.25\nF\n0.39 0.16 0.43\nF\n0.89 0.34 0.57\nF\n0.11 0.66 0.07\nF\n0.61 0.84 0.93\nF\n0.58 0.52 0.25\nF\n0.08 0.98 0.75\nF\n0.92 0.02 0.25\nF\n0.42 0.48 0.75\nF\n0.39 0.16 0.07\nF\n0.89 0.34 0.93\nF\n0.11 0.66 0.43\nF\n0.61 0.84 0.57", + "slices": "Eu Eu Eu Eu F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 11 o o o 0 11 + o o 0 15 o o o 0 7 o o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 10 - + o 1 10 o + o 1 7 o o - 1 15 o o o 1 8 o o o 2 9 o - o 2 9 + - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o 3 8 - o o 3 8 o o o 3 12 o o o 3 4 o o o 3 6 o o o 3 14 o o o 4 10 - o o 4 10 o o o 4 9 o - o 4 5 - o o 4 5 o o o 4 15 o - o 4 12 o o o 4 8 o o o 4 11 o o o 5 8 o o o 5 11 o o o 5 11 + o o 5 9 + - o 5 14 + o o 5 13 o o o 5 10 o o o 6 13 - o - 6 8 - o o 6 8 o o o 6 7 - o - 6 7 o o - 6 10 - + o 6 11 o o - 6 14 o o o 6 9 o o - 7 11 o o o 7 9 o o o 7 9 + o o 7 12 o + + 7 15 o o o 7 10 o + + 7 8 o o + 8 12 o o o 8 14 o o o 8 14 + o o 8 13 o o - 8 15 o o o 9 15 - o o 9 15 o o o 9 13 - + o 9 14 o o o 9 12 o + + 10 15 o - o 10 12 o o o 10 12 + o o 10 13 o o - 10 14 + - o 11 12 o o + 11 13 - o o 11 13 o o o 11 14 o o o 11 15 o o o 12 13 - o - 12 13 o o - 14 15 - o o 14 15 o o o " + }, + { + "local_env": "P4/nmm\nN (2a) [N]1[U]2[N][U]3[N]42[U]1[N][U]4[N]3\nTe (2c) [N]1[U@@]23[Te][U@]41[N][U]15([Te]4)[N][U]([N]2)([Te]3)([Te]1)[Te]5.[Te].[Te].[Te].[Te]\nU (2c) [N][U]([N])([N])[N]", + "composition": "N2Te2U2", + "cif_symmetrized": "data_UTeN\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural UTeN\n_chemical_formula_sum 'U2 Te2 N2'\n_cell_volume 124.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.14 1.0\n Te Te1 2 0.0 0.5 0.66 1.0\n N N2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_UTeN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeN\n_chemical_formula_sum 'U2 Te2 N2'\n_cell_volume 124.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.14 1.0\n U U5 1 0.25 0.25 0.86 1.0\n Te Te2 1 0.75 0.75 0.66 1.0\n Te Te3 1 0.25 0.25 0.34 1.0\n N N0 1 0.25 0.75 0.0 1.0\n N N1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "U\nU 1 6.6\nTe 2 3.2 1 34\nTe 1 3.2 3 58 2 0\nN 1 2.3 4 76 3 -141\nN 1 2.3 5 75 4 79", + "mbid": "mb-log-kvrh-04835", + "atom_sequences": "U U Te Te N N", + "atom_sequences_plusplus": "U U Te Te N N 3.86 3.86 8.34 90 90 90", + "crystal_text_llm": "3.9 3.9 8.3\n90 90 90\nU\n0.75 0.75 0.14\nU\n0.25 0.25 0.86\nTe\n0.75 0.75 0.66\nTe\n0.25 0.25 0.34\nN\n0.25 0.75 0.00\nN\n0.75 0.25 0.00", + "slices": "U U Te Te N N 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 2 o o - 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 5 - o + 1 5 o o + 1 4 o - + 1 4 o o + 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 4 o o + 2 4 + o + 2 2 + o o 2 2 o + o 2 5 o o + 2 5 o + + 3 5 - o o 3 5 o o o 3 3 + o o 3 3 o + o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nY (1a) [Ge]12[Rh@]34[Rh@]51[Rh@@]16[Rh@]73[Ge@]34[Y]489%10[Ge@]%112[Rh@]2%12[Rh@@]%13%11[Ge@@]39[Rh@@]3%13[Rh@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nRh (2d) [Y][Ge@]12[Rh][Ge@]34[Rh]5672[Rh@]21[Y][Ge@@]16[Rh@]37[Y][Rh]1[Ge@]52[Y]4\nGe (2e) [Ge]123[Y]456[Y]781[Y]192[Y]234[Rh]345[Rh]567[Rh]681[Rh]923[Ge]456", + "composition": "Ge2Rh2Y", + "cif_symmetrized": "data_Y(GeRh)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 10.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Y(GeRh)2\n_chemical_formula_sum 'Y2 Ge4 Rh4'\n_cell_volume 178.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.38 1.0\n Rh Rh2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Y(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.97\n_cell_angle_alpha 110.34\n_cell_angle_beta 110.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(GeRh)2\n_chemical_formula_sum 'Y1 Ge2 Rh2'\n_cell_volume 89.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.62 0.62 0.24 1.0\n Ge Ge1 1 0.38 0.38 0.76 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n Rh Rh4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Y\nGe 1 3.2\nGe 1 3.9 2 67\nRh 2 2.5 3 36 1 -90\nRh 3 2.5 2 36 4 -180", + "mbid": "mb-log-kvrh-04836", + "atom_sequences": "Y Ge Ge Rh Rh", + "atom_sequences_plusplus": "Y Ge Ge Rh Rh 4.15 4.15 5.97 110 110 90", + "crystal_text_llm": "4.1 4.1 6.0\n110 110 90\nY\n0.00 0.00 0.00\nGe\n0.62 0.62 0.24\nGe\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", + "slices": "Y Ge Ge Rh Rh 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Hf]1[Hf]2[Hf]3C42[Hf]1[Hf]4[Hf]3\nSn (2d) [Sn]1[Hf]23[Sn][Hf]41[Hf]156[Hf]784[Sn][Hf]42([Hf]3([Sn]184)([Sn]5)[Sn]6)[Sn]7\nHf (4f) [C][Hf]([Sn])([Sn])([Sn])([C])[C]", + "composition": "C2Hf4Sn2", + "cif_symmetrized": "data_Hf2SnC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Hf2SnC\n_chemical_formula_sum 'Hf4 Sn2 C2'\n_cell_volume 140.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.08 1.0\n Sn Sn1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SnC\n_chemical_formula_sum 'Hf4 Sn2 C2'\n_cell_volume 140.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.33 0.67 0.08 1.0\n Hf Hf5 1 0.67 0.33 0.58 1.0\n Hf Hf6 1 0.67 0.33 0.92 1.0\n Hf Hf7 1 0.33 0.67 0.42 1.0\n Sn Sn2 1 0.33 0.67 0.75 1.0\n Sn Sn3 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 7.5\nHf 2 4.8 1 165\nHf 2 3.1 1 23 3 0\nSn 2 3.1 3 39 4 0\nSn 4 3.1 1 39 2 0\nC 1 2.3 6 99 4 -132\nC 2 2.3 4 47 6 -90", + "mbid": "mb-log-kvrh-04838", + "atom_sequences": "Hf Hf Hf Hf Sn Sn C C", + "atom_sequences_plusplus": "Hf Hf Hf Hf Sn Sn C C 3.33 3.33 14.58 90 90 120", + "crystal_text_llm": "3.3 3.3 14.6\n90 90 120\nHf\n0.33 0.67 0.08\nHf\n0.67 0.33 0.58\nHf\n0.67 0.33 0.92\nHf\n0.33 0.67 0.42\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Hf Hf Hf Hf Sn Sn C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o o o 1 7 + o o 1 7 + + o 1 4 + o o 1 4 o o o 1 4 o - o 2 6 o o + 2 6 + o + 2 6 + + + 2 4 + o o 2 4 o o o 2 4 o - o 3 7 o + o 3 7 o o o 3 7 + + o 3 5 o o o 3 5 o + o 3 5 - o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pm-3m\nTh (1a) [Pb][Th]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb]\nPb (3c) [Pb]1[Th]234[Pb][Th]561[Pb]14[Th]4([Pb]2)([Pb]3)[Pb][Th]1([Pb]5)([Pb]6)[Pb]4", + "composition": "Pb3Th", + "cif_symmetrized": "data_ThPb3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ThPb3\n_chemical_formula_sum 'Th1 Pb3'\n_cell_volume 119.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Pb Pb1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ThPb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThPb3\n_chemical_formula_sum 'Th1 Pb3'\n_cell_volume 119.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th3 1 0.0 0.0 0.0 1.0\n Pb Pb0 1 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.5 0.5 0.0 1.0\n Pb Pb2 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Th\nPb 1 3.5\nPb 1 3.5 2 60\nPb 1 3.5 2 60 3 71", + "mbid": "mb-log-kvrh-04839", + "atom_sequences": "Th Pb Pb Pb", + "atom_sequences_plusplus": "Th Pb Pb Pb 4.93 4.93 4.93 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nTh\n0.00 0.00 0.00\nPb\n0.00 0.50 0.50\nPb\n0.50 0.50 0.00\nPb\n0.50 0.00 0.50", + "slices": "Th Pb Pb Pb 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Cu]234[Y]5678[Y]9%10%112[Y]2%123[Y]345[Y]45%13[Cu]%14%151[Y]19([Y]64%14([Mg]7)[Cu]8%101)([Y]25%15[Cu]%123%13)[Mg]%11\nCu (4g) [Mg]1[Y]234[Y]561[Y]1784[Cu]49%103[Y@@]32[Y]254[Cu]619[Y]7%1032[Mg]8\nY (4h) [Mg]1[Cu]2[Mg][Cu]3[Cu]1[Y]1423[Cu]2[Mg][Cu]4[Cu]1[Mg]2", + "composition": "Cu4Mg2Y4", + "cif_symmetrized": "data_Y2MgCu2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.68\n_cell_length_b 7.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Y2MgCu2\n_chemical_formula_sum 'Y4 Mg2 Cu4'\n_cell_volume 217.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.17 0.33 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Cu Cu2 4 0.12 0.62 0.0 1.0\n", + "cif_p1": "data_Y2MgCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 7.68\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2MgCu2\n_chemical_formula_sum 'Y4 Mg2 Cu4'\n_cell_volume 217.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.5 0.33 0.83 1.0\n Y Y7 1 0.5 0.17 0.33 1.0\n Y Y8 1 0.5 0.83 0.67 1.0\n Y Y9 1 0.5 0.67 0.17 1.0\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.88 0.38 1.0\n Cu Cu3 1 0.0 0.62 0.88 1.0\n Cu Cu4 1 0.0 0.12 0.62 1.0\n Cu Cu5 1 0.0 0.38 0.12 1.0\n", + "zmatrix": "Y\nY 1 4.0\nY 1 4.0 2 90\nY 3 4.0 2 45 1 180\nMg 3 3.4 1 54 2 42\nMg 2 3.4 5 107 4 -88\nCu 4 2.9 3 47 5 77\nCu 3 2.9 1 47 5 77\nCu 1 2.9 2 47 5 77\nCu 2 2.9 4 47 5 77", + "mbid": "mb-log-kvrh-04845", + "atom_sequences": "Y Y Y Y Mg Mg Cu Cu Cu Cu", + "atom_sequences_plusplus": "Y Y Y Y Mg Mg Cu Cu Cu Cu 3.68 7.68 7.68 90 90 90", + "crystal_text_llm": "3.7 7.7 7.7\n90 90 90\nY\n0.50 0.33 0.83\nY\n0.50 0.17 0.33\nY\n0.50 0.83 0.67\nY\n0.50 0.67 0.17\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nCu\n0.00 0.88 0.38\nCu\n0.00 0.62 0.88\nCu\n0.00 0.12 0.62\nCu\n0.00 0.38 0.12", + "slices": "Y Y Y Y Mg Mg Cu Cu Cu Cu 0 8 o o o 0 8 + o o 0 5 o o + 0 5 + o + 0 4 o o o 0 4 + o o 0 9 o o + 0 9 + o + 0 7 o o o 0 7 + o o 1 5 o o o 1 5 + o o 1 8 o o o 1 8 + o o 1 6 o - o 1 6 + - o 1 9 o o o 1 9 + o o 1 4 o o o 1 4 + o o 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 8 o + o 2 8 + + o 2 6 o o o 2 6 + o o 2 5 o + + 2 5 + + + 3 9 o o o 3 9 + o o 3 7 o o - 3 7 + o - 3 4 o o o 3 4 + o o 3 5 o + o 3 5 + + o 3 6 o o o 3 6 + o o 4 4 + o o 4 9 o o o 4 8 o o o 4 6 o o o 4 7 o o o 5 5 + o o 5 7 o - - 5 6 o - o 5 8 o o - 5 9 o o o 6 8 o + o 7 9 o o + " + }, + { + "local_env": "R3c\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nTa (2a) [O][Ta]([O])([O])([O])([O])[O]\nO (6b) [Li]O[Ta].[Li][Ta]", + "composition": "Li2O6Ta2", + "cif_symmetrized": "data_LiTaO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 13.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li6 Ta6 O18'\n_cell_volume 327.4\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.28 1.0\n Ta Ta1 6 0.0 0.0 0.5 1.0\n O O2 18 0.05 0.34 0.07 1.0\n", + "cif_p1": "data_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 56.14\n_cell_angle_beta 56.14\n_cell_angle_gamma 56.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 109.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.28 0.28 1.0\n Li Li1 1 0.78 0.78 0.78 1.0\n Ta Ta8 1 1.0 1.0 1.0 1.0\n Ta Ta9 1 0.5 0.5 0.5 1.0\n O O2 1 0.62 0.23 0.86 1.0\n O O3 1 0.73 0.12 0.36 1.0\n O O4 1 0.12 0.36 0.73 1.0\n O O5 1 0.36 0.73 0.12 1.0\n O O6 1 0.86 0.62 0.23 1.0\n O O7 1 0.23 0.86 0.62 1.0\n", + "zmatrix": "Li\nLi 1 7.0\nTa 2 3.0 1 180\nTa 1 3.0 2 0 3 -90\nO 4 1.9 2 60 1 88\nO 4 2.1 1 50 5 59\nO 4 2.1 1 50 6 -120\nO 4 2.1 1 50 7 -120\nO 4 1.9 8 89 6 91\nO 4 1.9 7 89 8 91", + "mbid": "mb-log-kvrh-04853", + "atom_sequences": "Li Li Ta Ta O O O O O O", + "atom_sequences_plusplus": "Li Li Ta Ta O O O O O O 5.53 5.53 5.53 56 56 56", + "crystal_text_llm": "5.5 5.5 5.5\n56 56 56\nLi\n0.28 0.28 0.28\nLi\n0.78 0.78 0.78\nTa\n1.00 1.00 1.00\nTa\n0.50 0.50 0.50\nO\n0.62 0.23 0.86\nO\n0.73 0.12 0.36\nO\n0.12 0.36 0.73\nO\n0.36 0.73 0.12\nO\n0.86 0.62 0.23\nO\n0.23 0.86 0.62", + "slices": "Li Li Ta Ta O O O O O O 0 9 o - o 0 8 - o o 0 6 o o o 0 4 o o - 0 5 o o o 0 7 o o o 1 7 o o + 1 4 o + o 1 6 + o o 1 8 o o + 1 5 o + o 1 9 + o o 2 8 o o + 2 4 o + o 2 5 o + + 2 9 + o o 2 7 + o + 2 6 + + o 3 6 o o o 3 7 o o o 3 9 o o o 3 5 o o o 3 4 o o o 3 8 o o o " + }, + { + "local_env": "P4_32_12\nHg (4a) [O][Hg][O].[O].[O]\nO (8b) [Ag]O[Hg].[Ag].[Hg]\nAg (8b) [O][Ag][O]", + "composition": "Ag8Hg4O8", + "cif_symmetrized": "data_Ag2HgO2\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural Ag2HgO2\n_chemical_formula_sum 'Ag8 Hg4 O8'\n_cell_volume 346.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 8 0.0 0.24 0.12 1.0\n Hg Hg1 4 0.22 0.22 0.5 1.0\n O O2 8 0.13 0.25 0.74 1.0\n", + "cif_p1": "data_Ag2HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2HgO2\n_chemical_formula_sum 'Ag8 Hg4 O8'\n_cell_volume 346.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag8 1 0.5 0.74 0.63 1.0\n Ag Ag9 1 1.0 0.76 0.62 1.0\n Ag Ag10 1 0.24 0.0 0.88 1.0\n Ag Ag11 1 0.76 1.0 0.38 1.0\n Ag Ag12 1 0.26 0.5 0.87 1.0\n Ag Ag13 1 0.0 0.24 0.12 1.0\n Ag Ag14 1 0.5 0.26 0.13 1.0\n Ag Ag15 1 0.74 0.5 0.37 1.0\n Hg Hg16 1 0.22 0.22 0.5 1.0\n Hg Hg17 1 0.28 0.72 0.25 1.0\n Hg Hg18 1 0.72 0.28 0.75 1.0\n Hg Hg19 1 0.78 0.78 0.0 1.0\n O O0 1 0.25 0.63 0.49 1.0\n O O1 1 0.75 0.37 0.99 1.0\n O O2 1 0.63 0.25 0.51 1.0\n O O3 1 0.13 0.25 0.74 1.0\n O O4 1 0.75 0.87 0.76 1.0\n O O5 1 0.37 0.75 0.01 1.0\n O O6 1 0.87 0.75 0.24 1.0\n O O7 1 0.25 0.13 0.26 1.0\n", + "zmatrix": "Ag\nAg 1 3.2\nAg 1 5.4 2 109\nAg 2 3.0 1 60 3 151\nAg 1 3.0 3 30 2 -123\nAg 1 6.2 5 87 3 55\nAg 6 3.2 1 58 4 55\nAg 7 3.0 1 31 2 1\nHg 3 3.5 6 14 7 42\nHg 7 3.4 8 64 1 35\nHg 1 3.4 5 64 8 -35\nHg 4 3.5 8 66 10 -74\nO 10 2.1 1 35 9 36\nO 11 2.1 5 72 3 -100\nO 11 2.1 8 35 9 36\nO 9 2.1 5 31 3 42\nO 1 2.1 2 42 4 -109\nO 10 2.1 12 40 7 -90\nO 12 2.1 8 31 4 42\nO 9 2.1 7 31 6 42", + "mbid": "mb-log-kvrh-04856", + "atom_sequences": "Ag Ag Ag Ag Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O", + "atom_sequences_plusplus": "Ag Ag Ag Ag Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 6.39 6.39 8.48 90 90 90", + "crystal_text_llm": "6.4 6.4 8.5\n90 90 90\nAg\n0.50 0.74 0.63\nAg\n1.00 0.76 0.62\nAg\n0.24 0.00 0.88\nAg\n0.76 1.00 0.38\nAg\n0.26 0.50 0.87\nAg\n0.00 0.24 0.12\nAg\n0.50 0.26 0.13\nAg\n0.74 0.50 0.37\nHg\n0.22 0.22 0.50\nHg\n0.28 0.72 0.25\nHg\n0.72 0.28 0.75\nHg\n0.78 0.78 0.00\nO\n0.25 0.63 0.49\nO\n0.75 0.37 0.99\nO\n0.63 0.25 0.51\nO\n0.13 0.25 0.74\nO\n0.75 0.87 0.76\nO\n0.37 0.75 0.01\nO\n0.87 0.75 0.24\nO\n0.25 0.13 0.26", + "slices": "Ag Ag Ag Ag Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 0 12 o o o 0 16 o o o 1 16 o o o 1 12 + o o 2 15 o o o 2 17 o - + 3 14 o + o 3 18 o o o 4 15 o o o 4 17 o o + 5 13 - o - 5 19 o o o 6 19 o o o 6 13 o o - 7 14 o o o 7 18 o o o 8 15 o o o 8 19 o o o 9 12 o o o 9 17 o o o 10 14 o o o 10 13 o o o 11 16 o o - 11 18 o o o " + }, + { + "local_env": "I4/mcm\nNi (2a) [Ni]1234[Zr]567[Zr]89%101[Zr]1%11%122[Zr]235[Zr]35%137[Ni]7481[Zr]1%1225[Zr]2%10%11[Zr]693[Ni]%13712\nZr (4h) [Zr]1234[Zr@]56[Ni]7893[Zr]3%10%111[Zr]1%122[Zr]2%13%144[Zr]4%156[Ni]6%1657[Zr]583[Zr]37%10[Ni]8%10%111[Zr]1%122[Zr@]%144[Ni]27%101[Zr]9%1368[Zr]%15%16532", + "composition": "Ni2Zr4", + "cif_symmetrized": "data_Zr2Ni\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Zr2Ni\n_chemical_formula_sum 'Zr8 Ni4'\n_cell_volume 222.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.16 0.34 0.5 1.0\n Ni Ni1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Zr2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26\n_cell_length_b 5.3\n_cell_length_c 5.3\n_cell_angle_alpha 75.73\n_cell_angle_beta 60.23\n_cell_angle_gamma 60.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Ni\n_chemical_formula_sum 'Zr4 Ni2'\n_cell_volume 111.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.34 0.5 0.83 1.0\n Zr Zr1 1 0.66 0.5 0.17 1.0\n Zr Zr2 1 0.84 0.83 0.5 1.0\n Zr Zr3 1 0.16 0.17 0.5 1.0\n Ni Ni4 1 0.75 0.0 0.0 1.0\n Ni Ni5 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.0\nZr 2 3.4 1 64\nZr 1 3.4 2 64 3 -180\nNi 2 2.8 4 52 1 142\nNi 5 2.6 4 62 2 -134", + "mbid": "mb-log-kvrh-04880", + "atom_sequences": "Zr Zr Zr Zr Ni Ni", + "atom_sequences_plusplus": "Zr Zr Zr Zr Ni Ni 5.26 5.3 5.3 75 60 60", + "crystal_text_llm": "5.3 5.3 5.3\n75 60 60\nZr\n0.34 0.50 0.83\nZr\n0.66 0.50 0.17\nZr\n0.84 0.83 0.50\nZr\n0.16 0.17 0.50\nNi\n0.75 0.00 0.00\nNi\n0.25 0.00 0.00", + "slices": "Zr Zr Zr Zr Ni Ni 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 5 o o + 0 5 o + + 0 2 - o o 0 2 - o + 0 2 o - o 0 2 o o o 0 4 - + + 0 4 o o + 0 1 - o + 0 1 o o o 0 1 o o + 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o + o 1 3 + o - 1 3 + o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 5 o + o 1 5 + o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o + + 2 5 + + o 2 4 o + o 2 4 o + + 3 4 - o + 3 4 o o o 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + o o " + }, + { + "local_env": "P4/nmm\nO (2a) [Bi]1O[Bi]2O[Bi]O[Bi](O1)O2\nBr (2c) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBi (2c) [O][Bi]([O])[O].[O].[Br].[Br].[Br].[Br]", + "composition": "Bi2Br2O2", + "cif_symmetrized": "data_BiBrO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BiBrO\n_chemical_formula_sum 'Bi2 Br2 O2'\n_cell_volume 138.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.0 0.5 0.86 1.0\n Br Br1 2 0.0 0.5 0.32 1.0\n O O2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BiBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBrO\n_chemical_formula_sum 'Bi2 Br2 O2'\n_cell_volume 138.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi4 1 0.75 0.75 0.86 1.0\n Bi Bi5 1 0.25 0.25 0.14 1.0\n Br Br2 1 0.25 0.25 0.68 1.0\n Br Br3 1 0.75 0.75 0.32 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Bi\nBi 1 6.9\nBr 1 3.2 2 36\nBr 2 3.2 3 60 1 0\nO 2 2.3 4 76 3 -142\nO 2 2.3 5 73 4 79", + "mbid": "mb-log-kvrh-04882", + "atom_sequences": "Bi Bi Br Br O O", + "atom_sequences_plusplus": "Bi Bi Br Br O O 3.95 3.95 8.88 90 90 90", + "crystal_text_llm": "4.0 4.0 8.9\n90 90 90\nBi\n0.75 0.75 0.86\nBi\n0.25 0.25 0.14\nBr\n0.25 0.25 0.68\nBr\n0.75 0.75 0.32\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Bi Bi Br Br O O 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 - o + 2 4 o o + 2 2 + o o 2 2 o + o 2 5 o - + 2 5 o o + 3 5 o o o 3 5 + o o 3 3 + o o 3 3 o + o 3 4 o o o 3 4 o + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "Cmcm\nLi (2c) [Li][Ga][Ga]([Ga])[Li].[Li][Ga][Li].[Li][Ga][Li].[Li].[Li].[Li]\nGa (2c) [Li][Ga][Ga]([Ga])[Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li]\nLi (2c) [Li][Ga][Ga][Ga].[Li][Ga][Ga][Ga]([Li])[Li].[Li][Ga][Li].[Li]", + "composition": "Ga2Li4", + "cif_symmetrized": "data_Li2Ga\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.53\n_cell_length_b 9.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Li2Ga\n_chemical_formula_sum 'Li8 Ga4'\n_cell_volume 186.28\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.24 0.25 1.0\n Li Li1 4 0.0 0.41 0.75 1.0\n Ga Ga2 4 0.0 0.08 0.75 1.0\n", + "cif_p1": "data_Li2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.53\n_cell_length_c 5.21\n_cell_angle_alpha 115.77\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Ga\n_chemical_formula_sum 'Li4 Ga2'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.59 0.17 1.0\n Li Li1 1 0.75 0.41 0.83 1.0\n Li Li2 1 0.75 0.76 0.52 1.0\n Li Li3 1 0.25 0.24 0.48 1.0\n Ga Ga4 1 0.25 0.92 0.84 1.0\n Ga Ga5 1 0.75 0.08 0.16 1.0\n", + "zmatrix": "Li\nLi 1 4.4\nLi 2 2.7 1 36\nLi 1 2.7 2 36 3 180\nGa 3 2.7 4 57 1 90\nGa 4 2.7 3 57 2 -90", + "mbid": "mb-log-kvrh-04887", + "atom_sequences": "Li Li Li Li Ga Ga", + "atom_sequences_plusplus": "Li Li Li Li Ga Ga 4.38 4.53 5.21 115 90 90", + "crystal_text_llm": "4.4 4.5 5.2\n115 90 90\nLi\n0.25 0.59 0.17\nLi\n0.75 0.41 0.83\nLi\n0.75 0.76 0.52\nLi\n0.25 0.24 0.48\nGa\n0.25 0.92 0.84\nGa\n0.75 0.08 0.16", + "slices": "Li Li Li Li Ga Ga 0 1 - o - 0 1 o o - 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 0 3 o + o 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o o 1 5 o o + 1 5 o + + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o 2 5 o + + 3 5 - o o 3 5 o o o 3 4 o - - 3 4 o - o 3 4 o o o 4 5 - + + 4 5 o + + " + }, + { + "local_env": "C2/m\nSb (2i) [Sb]1[Sb][Nb]2345[Sb][Nb]675[Sb][Nb@@]51[Sb][Sb][Nb]184[Sb]2[Nb]71([Sb]5)([Sb]36)[Sb]8\nNb (2i) [Sb][Nb]12[Sb][Nb]34([Sb]1)([Sb]2)[Sb][Sb]4[Sb]3.[Sb]\nSb (2i) [Sb][Sb]1[Nb@@]23[Nb@@]41[Sb][Sb]4[Nb]([Sb]3[Sb]2)([Sb])[Sb]", + "composition": "Nb2Sb4", + "cif_symmetrized": "data_NbSb2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.35\n_cell_length_b 3.68\n_cell_length_c 8.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbSb2\n_chemical_formula_sum 'Nb4 Sb8'\n_cell_volume 277.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.15 0.0 0.19 1.0\n Sb Sb1 4 0.09 0.5 0.89 1.0\n Sb Sb2 4 0.15 0.0 0.54 1.0\n", + "cif_p1": "data_NbSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 5.49\n_cell_length_c 7.59\n_cell_angle_alpha 78.4\n_cell_angle_beta 75.98\n_cell_angle_gamma 70.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSb2\n_chemical_formula_sum 'Nb2 Sb4'\n_cell_volume 138.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.85 0.11 0.19 1.0\n Nb Nb1 1 0.15 0.89 0.81 1.0\n Sb Sb2 1 0.59 0.7 0.11 1.0\n Sb Sb3 1 0.41 0.3 0.89 1.0\n Sb Sb4 1 0.15 0.24 0.46 1.0\n Sb Sb5 1 0.85 0.76 0.54 1.0\n", + "zmatrix": "Nb\nNb 1 6.5\nSb 1 3.0 2 55\nSb 2 3.0 1 55 3 -180\nSb 1 2.9 4 40 3 -82\nSb 2 2.9 3 40 4 82", + "mbid": "mb-log-kvrh-04889", + "atom_sequences": "Nb Nb Sb Sb Sb Sb", + "atom_sequences_plusplus": "Nb Nb Sb Sb Sb Sb 3.68 5.49 7.59 78 75 70", + "crystal_text_llm": "3.7 5.5 7.6\n78 75 70\nNb\n0.85 0.11 0.19\nNb\n0.15 0.89 0.81\nSb\n0.59 0.70 0.11\nSb\n0.41 0.30 0.89\nSb\n0.15 0.24 0.46\nSb\n0.85 0.76 0.54", + "slices": "Nb Nb Sb Sb Sb Sb 0 2 o - o 0 2 + - o 0 2 o o o 0 5 o - o 0 3 o o - 0 3 + o - 0 4 o o o 0 4 + o o 0 1 + - - 1 5 - o o 1 5 o o o 1 3 o o o 1 3 - + o 1 3 o + o 1 2 - o + 1 2 o o + 1 4 o + o 2 3 o o - 2 3 + o - 2 3 o + - 4 5 - - o 4 5 - o o 4 5 o - o " + }, + { + "local_env": "P4/nmm\nLi (2a) [Li][Se][Li].[Li][Se][Li].[K][Se].[Li].[K].[K].[K].[Se]\nK (2c) [Li][Se][Li].[K][Se][K].[Li][Se].[Li][Se].[K].[K].[K].[Se]\nSe (2c) [Li][Se][Li].[Li][K].[K][K].[Li].[K].[K]", + "composition": "K2Li2Se2", + "cif_symmetrized": "data_KLiSe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KLiSe\n_chemical_formula_sum 'K2 Li2 Se2'\n_cell_volume 150.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.34 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.81 1.0\n", + "cif_p1": "data_KLiSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSe\n_chemical_formula_sum 'K2 Li2 Se2'\n_cell_volume 150.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.25 0.25 0.66 1.0\n K K3 1 0.75 0.75 0.34 1.0\n Li Li0 1 0.25 0.75 0.0 1.0\n Li Li1 1 0.75 0.25 0.0 1.0\n Se Se4 1 0.25 0.25 0.19 1.0\n Se Se5 1 0.75 0.75 0.81 1.0\n", + "zmatrix": "K\nK 1 4.0\nLi 2 3.4 1 93\nLi 3 3.2 2 61 1 -92\nSe 3 2.7 4 53 2 -82\nSe 1 3.4 2 55 5 180", + "mbid": "mb-log-kvrh-04893", + "atom_sequences": "K K Li Li Se Se", + "atom_sequences_plusplus": "K K Li Li Se Se 4.53 4.53 7.31 90 90 90", + "crystal_text_llm": "4.5 4.5 7.3\n90 90 90\nK\n0.25 0.25 0.66\nK\n0.75 0.75 0.34\nLi\n0.25 0.75 0.00\nLi\n0.75 0.25 0.00\nSe\n0.25 0.25 0.19\nSe\n0.75 0.75 0.81", + "slices": "K K Li Li Se Se 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o + 0 3 o o + 0 2 o - + 0 2 o o + 0 4 o o o 0 4 o o + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 5 o o - 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "P6/mmm\nTh (1a) [Th@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@@]3%19%20)[Ni@@]9%11[Ni@]%182[Ni@]7%17[Ni@@]%13%15[Ni@]685)[Ni@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Th]89%102[Ni]2%11%121[Th]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Th]%14%1531[Ni]%1342\nNi (3g) [Th]1234[Th]567[Ni]891[Ni]1%10%114[Ni]4%12%133[Ni]325[Ni]25%146[Ni]6%1578[Ni]7891[Th]1%10%12[Ni]432([Ni]%11%13567)[Th]%14%1581", + "composition": "Ni5Th", + "cif_symmetrized": "data_ThNi5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ThNi5\n_chemical_formula_sum 'Th1 Ni5'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_ThNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThNi5\n_chemical_formula_sum 'Th1 Ni5'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 0.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", + "zmatrix": "Th\nNi 1 5.7\nNi 1 2.8 2 0\nNi 3 2.5 1 73 2 58\nNi 2 2.5 3 55 4 32\nNi 3 2.5 5 60 4 -71", + "mbid": "mb-log-kvrh-04898", + "atom_sequences": "Th Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Th Ni Ni Ni Ni Ni 4.0 4.92 4.92 120 90 90", + "crystal_text_llm": "4.0 4.9 4.9\n119 90 90\nTh\n0.00 1.00 0.00\nNi\n0.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", + "slices": "Th Ni Ni Ni Ni Ni 0 4 - o - 0 4 - + o 0 4 o o - 0 4 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 o o - 0 2 o o o 0 2 o + o 0 1 o o - 0 1 o + - 0 1 o + o 1 5 - - o 1 5 o - o 1 4 - o o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 - o o 2 5 o o o 3 4 o o - 3 4 o o o 3 5 o - - 3 5 o o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nAu (2a) [Se][Au][Se]\nSe (2c) [Au][Se][Au].[K].[K]\nK (2c) [K][Se][Au].[K][Se][Au].[Au][Se][Au].[Au][Se][Au].[K].[Se]", + "composition": "Au2K2Se2", + "cif_symmetrized": "data_KAuSe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.6\n_cell_length_b 8.15\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural KAuSe\n_chemical_formula_sum 'K4 Au4 Se4'\n_cell_volume 390.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.36 0.25 1.0\n Au Au1 4 0.0 0.0 0.0 1.0\n Se Se2 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_KAuSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuSe\n_chemical_formula_sum 'K2 Au2 Se2'\n_cell_volume 195.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.36 0.64 0.75 1.0\n K K1 1 0.64 0.36 0.25 1.0\n Au Au4 1 0.0 0.0 0.0 1.0\n Au Au5 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.8 0.2 0.75 1.0\n Se Se3 1 0.2 0.8 0.25 1.0\n", + "zmatrix": "K\nK 1 4.3\nAu 2 3.9 1 104\nAu 3 3.6 1 33 2 123\nSe 1 3.5 2 58 4 90\nSe 2 3.5 1 58 3 60", + "mbid": "mb-log-kvrh-04907", + "atom_sequences": "K K Au Au Se Se", + "atom_sequences_plusplus": "K K Au Au Se Se 5.24 5.24 7.25 90 90 101", + "crystal_text_llm": "5.2 5.2 7.3\n90 90 101\nK\n0.36 0.64 0.75\nK\n0.64 0.36 0.25\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nSe\n0.80 0.20 0.75\nSe\n0.20 0.80 0.25", + "slices": "K K Au Au Se Se 0 3 o o o 0 3 o + o 0 3 + + o 0 2 o o + 0 2 o + + 0 2 + + + 0 4 - o o 0 4 o o o 0 4 o + o 0 5 o o o 0 5 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 3 o o o 1 3 + o o 1 3 + + o 1 5 o - o 1 5 o o o 1 5 + o o 1 4 o o - 1 4 o o o 2 4 - o - 2 5 o - o 3 4 - o o 3 5 o - o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Si]1234[Zr]567[Zr]892[Zr]2%10%111[Zr]1%1235[Si]3542[Zr]24%10%12[Zr]%1071[Zr]168[Zr]9%1132[Si]54%101\nZr (4h) [Zr]1234[Zr]5678[Zr]9%10%11[Zr@@]%123[Zr@@]49[Si@@]7%10[Si@]36[Zr@]41[Zr@]12[Si@]5([Si@@]8%11%12)[Zr@]341", + "composition": "Si2Zr4", + "cif_symmetrized": "data_Zr2Si\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Zr2Si\n_chemical_formula_sum 'Zr8 Si4'\n_cell_volume 234.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 8 0.16 0.34 0.0 1.0\n Si Si1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Zr2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.39\n_cell_length_c 5.39\n_cell_angle_alpha 75.85\n_cell_angle_beta 60.37\n_cell_angle_gamma 60.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Si\n_chemical_formula_sum 'Zr4 Si2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.16 0.5 0.18 1.0\n Zr Zr3 1 0.34 0.82 0.5 1.0\n Zr Zr4 1 0.66 0.18 0.5 1.0\n Zr Zr5 1 0.84 0.5 0.82 1.0\n Si Si0 1 0.25 0.0 0.0 1.0\n Si Si1 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nZr 2 3.0 1 64\nZr 2 3.4 3 64 1 -180\nSi 1 2.8 3 98 2 178\nSi 5 2.7 3 32 1 109", + "mbid": "mb-log-kvrh-04908", + "atom_sequences": "Zr Zr Zr Zr Si Si", + "atom_sequences_plusplus": "Zr Zr Zr Zr Si Si 5.33 5.39 5.39 75 60 60", + "crystal_text_llm": "5.3 5.4 5.4\n75 60 60\nZr\n0.16 0.50 0.18\nZr\n0.34 0.82 0.50\nZr\n0.66 0.18 0.50\nZr\n0.84 0.50 0.82\nSi\n0.25 0.00 0.00\nSi\n0.75 0.00 0.00", + "slices": "Zr Zr Zr Zr Si Si 0 4 o o o 0 4 o + o 0 2 - o o 0 2 - + o 0 2 o o - 0 2 o o o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - + o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 1 2 o o o 1 2 - + o 1 2 o + o 1 3 - o o 1 3 - + o 1 3 o o - 1 3 o o o 1 4 o + o 1 4 o + + 1 5 - + + 1 5 o + o 2 4 o o + 2 4 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 2 5 o o o 2 5 o o + 3 5 o o + 3 5 o + + 3 4 o + + 3 4 + o + 4 5 - o o 4 5 o o o " + }, + { + "local_env": "I4/mcm\nPd (2a) [Tl][Pd]12([Tl])[Tl][Pd]342([Tl]1)[Tl][Pd]4([Tl]3)([Tl])[Tl]\nTl (4h) [Tl]1[Tl][Pd]2345[Tl][Pd]6781[Tl][Pd]198[Tl]7[Tl]4[Pd]5([Tl]26)([Tl]3)([Tl]9)[Tl][Tl]1.[Tl]", + "composition": "Pd2Tl4", + "cif_symmetrized": "data_Tl2Pd\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.88\n_cell_length_b 6.88\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Tl2Pd\n_chemical_formula_sum 'Tl8 Pd4'\n_cell_volume 279.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 8 0.17 0.33 0.0 1.0\n Pd Pd1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Tl2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 105.65\n_cell_angle_beta 105.65\n_cell_angle_gamma 117.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2Pd\n_chemical_formula_sum 'Tl4 Pd2'\n_cell_volume 139.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.33 0.83 0.17 1.0\n Tl Tl1 1 0.17 0.33 0.5 1.0\n Tl Tl2 1 0.83 0.67 0.5 1.0\n Tl Tl3 1 0.67 0.17 0.83 1.0\n Pd Pd4 1 0.25 0.25 0.0 1.0\n Pd Pd5 1 0.75 0.75 1.0 1.0\n", + "zmatrix": "Tl\nTl 1 3.7\nTl 2 3.4 1 61\nTl 2 3.6 3 64 1 -180\nPd 3 3.0 1 52 2 65\nPd 2 3.0 4 52 3 -65", + "mbid": "mb-log-kvrh-04914", + "atom_sequences": "Tl Tl Tl Tl Pd Pd", + "atom_sequences_plusplus": "Tl Tl Tl Tl Pd Pd 5.69 5.69 5.69 105 105 117", + "crystal_text_llm": "5.7 5.7 5.7\n105 105 117\nTl\n0.33 0.83 0.17\nTl\n0.17 0.33 0.50\nTl\n0.83 0.67 0.50\nTl\n0.67 0.17 0.83\nPd\n0.25 0.25 0.00\nPd\n0.75 0.75 1.00", + "slices": "Tl Tl Tl Tl Pd Pd 0 2 - o - 0 2 - o o 0 2 o o o 0 2 o + o 0 5 - o - 0 5 o o - 0 3 - o - 0 3 o + - 0 3 o + o 0 4 o + o 0 4 o o o 0 1 o + o 0 1 o o - 0 1 o o o 0 1 + + o 1 3 - o - 1 3 - o o 1 3 o o o 1 3 o + o 1 5 - - - 1 5 o o o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 4 + + + 2 5 o o - 2 5 o o o 2 3 o + o 2 3 o o - 2 3 o o o 2 3 + + o 3 5 o o o 3 5 o - o 3 4 o o + 3 4 + o + 4 5 - - - 4 5 o o - " + }, + { + "local_env": "P6_3/mmc\nNb (2b) [S][Nb]([S])([S])([S])([S])[S]\nS (4f) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", + "composition": "Nb2S4", + "cif_symmetrized": "data_NbS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 13.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb2 S4'\n_cell_volume 129.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.25 1.0\n S S1 4 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 13.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb2 S4'\n_cell_volume 129.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 1.0 0.75 1.0\n Nb Nb1 1 1.0 0.0 0.25 1.0\n S S2 1 0.67 0.33 0.63 1.0\n S S3 1 0.33 0.67 0.37 1.0\n S S4 1 0.33 0.67 0.13 1.0\n S S5 1 0.67 0.33 0.87 1.0\n", + "zmatrix": "Nb\nNb 1 8.8\nS 1 4.2 2 27\nS 3 4.0 2 50 1 0\nS 4 3.1 2 68 3 -180\nS 3 3.1 1 68 4 180", + "mbid": "mb-log-kvrh-04922", + "atom_sequences": "Nb Nb S S S S", + "atom_sequences_plusplus": "Nb Nb S S S S 3.36 3.36 13.25 90 90 120", + "crystal_text_llm": "3.4 3.4 13.2\n90 90 120\nNb\n0.00 1.00 0.75\nNb\n1.00 0.00 0.25\nS\n0.67 0.33 0.63\nS\n0.33 0.67 0.37\nS\n0.33 0.67 0.13\nS\n0.67 0.33 0.87", + "slices": "Nb Nb S S S S 0 2 - + o 0 2 - o o 0 2 o + o 0 5 - + o 0 5 - o o 0 5 o + o 1 4 o - o 1 4 + o o 1 4 + - o 1 3 o - o 1 3 + o o 1 3 + - o " + }, + { + "local_env": "P4/nmm\nN (2c) [Ca][N]1([Ca])[Ca][Ca][Ga]1.[Ca]\nCa (2c) [N][Ca][N].[N].[N].[N].[Ga]\nGa (2c) [N][Ga]", + "composition": "Ca2Ga2N2", + "cif_symmetrized": "data_CaGaN\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CaGaN\n_chemical_formula_sum 'Ca2 Ga2 N2'\n_cell_volume 97.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.5 0.65 1.0\n Ga Ga1 2 0.0 0.5 0.08 1.0\n N N2 2 0.0 0.5 0.33 1.0\n", + "cif_p1": "data_CaGaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaN\n_chemical_formula_sum 'Ca2 Ga2 N2'\n_cell_volume 97.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.65 1.0\n Ca Ca1 1 0.5 0.0 0.35 1.0\n Ga Ga2 1 0.0 0.5 0.08 1.0\n Ga Ga3 1 0.5 0.0 0.92 1.0\n N N4 1 0.0 0.5 0.33 1.0\n N N5 1 0.5 0.0 0.67 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nGa 2 3.3 1 80\nGa 1 3.3 2 80 3 -180\nN 3 1.9 1 0 2 0\nN 4 1.9 2 0 1 0", + "mbid": "mb-log-kvrh-04941", + "atom_sequences": "Ca Ca Ga Ga N N", + "atom_sequences_plusplus": "Ca Ca Ga Ga N N 3.59 3.59 7.56 90 90 90", + "crystal_text_llm": "3.6 3.6 7.6\n90 90 90\nCa\n0.00 0.50 0.65\nCa\n0.50 0.00 0.35\nGa\n0.00 0.50 0.08\nGa\n0.50 0.00 0.92\nN\n0.00 0.50 0.33\nN\n0.50 0.00 0.67", + "slices": "Ca Ca Ga Ga N N 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 o o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nK (2c) [K][P][K].[K][P][K].[P][K].[P]\nP (2c) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", + "composition": "K2Mn2P2", + "cif_symmetrized": "data_KMnP\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural KMnP\n_chemical_formula_sum 'K2 Mn2 P2'\n_cell_volume 150.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.3 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n P P2 2 0.0 0.5 0.88 1.0\n", + "cif_p1": "data_KMnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnP\n_chemical_formula_sum 'K2 Mn2 P2'\n_cell_volume 150.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.75 0.3 1.0\n K K3 1 0.25 0.25 0.7 1.0\n Mn Mn4 1 0.25 0.75 0.0 1.0\n Mn Mn5 1 0.75 0.25 0.0 1.0\n P P0 1 0.75 0.75 0.88 1.0\n P P1 1 0.25 0.25 0.12 1.0\n", + "zmatrix": "K\nK 1 4.9\nMn 1 3.7 2 122\nMn 3 2.7 1 69 2 -104\nP 2 3.3 1 92 3 -155\nP 3 2.3 4 54 1 -69", + "mbid": "mb-log-kvrh-04945", + "atom_sequences": "K K Mn Mn P P", + "atom_sequences_plusplus": "K K Mn Mn P P 3.79 3.79 10.48 90 90 90", + "crystal_text_llm": "3.8 3.8 10.5\n90 90 90\nK\n0.75 0.75 0.30\nK\n0.25 0.25 0.70\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nP\n0.75 0.75 0.88\nP\n0.25 0.25 0.12", + "slices": "K K Mn Mn P P 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 + o o 0 0 + o o 0 0 o + o 0 3 o o o 0 3 o + o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o + 1 3 o o + 1 1 + o o 1 1 o + o 1 2 o - + 1 2 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - - 3 4 o o - " + }, + { + "local_env": "P4/nmm\nSi (2a) [Nb]12[Si]3[Nb]4[Nb@@]56[Si]1[Si]1735[Nb@@]2([Si]41)[Si]67\nAs (2c) [As]1[Nb]2[Nb@]34[As][Nb@@]51[As][Nb@]14[Nb@]2([As]5)[As]31\nNb (2c) [As][Nb]123([As])[Si]4[Si]2[Si]1[Si]34.[As].[As].[As]", + "composition": "As2Nb2Si2", + "cif_symmetrized": "data_NbSiAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural NbSiAs\n_chemical_formula_sum 'Nb2 Si2 As2'\n_cell_volume 98.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.5 0.75 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.39 1.0\n", + "cif_p1": "data_NbSiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiAs\n_chemical_formula_sum 'Nb2 Si2 As2'\n_cell_volume 98.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.75 0.75 1.0\n Nb Nb5 1 0.25 0.25 0.25 1.0\n Si Si0 1 0.25 0.75 0.0 1.0\n Si Si1 1 0.75 0.25 0.0 1.0\n As As2 1 0.25 0.25 0.61 1.0\n As As3 1 0.75 0.75 0.39 1.0\n", + "zmatrix": "Nb\nNb 1 4.6\nSi 2 2.7 1 113\nSi 3 2.5 2 62 1 103\nAs 1 2.7 2 34 3 150\nAs 2 2.7 1 34 5 -180", + "mbid": "mb-log-kvrh-04949", + "atom_sequences": "Nb Nb Si Si As As", + "atom_sequences_plusplus": "Nb Nb Si Si As As 3.52 3.52 7.97 90 90 90", + "crystal_text_llm": "3.5 3.5 8.0\n90 90 90\nNb\n0.75 0.75 0.75\nNb\n0.25 0.25 0.25\nSi\n0.25 0.75 0.00\nSi\n0.75 0.25 0.00\nAs\n0.25 0.25 0.61\nAs\n0.75 0.75 0.39", + "slices": "Nb Nb Si Si As As 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "R-3m\nMo (2c) [B][B]12[B][Mo]342([B]1)B1[B]B4[B]B3[B]1\nB (2c) [Mo@]123[Mo@@]45[Mo]673[B@]38[B@]91[B@@]14[Mo]4%102[Mo]531[Mo]78%10[B@]694\nB (2c) [Mo]12[Mo]3[Mo]1B1[Mo]45B2[B]15B34", + "composition": "B4Mo2", + "cif_symmetrized": "data_B2Mo\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 20.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural B2Mo\n_chemical_formula_sum 'B12 Mo6'\n_cell_volume 166.47\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 6 0.0 0.0 0.18 1.0\n B B1 6 0.0 0.0 0.33 1.0\n Mo Mo2 6 0.0 0.0 0.08 1.0\n", + "cif_p1": "data_B2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 7.2\n_cell_angle_alpha 77.87\n_cell_angle_beta 77.87\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2Mo\n_chemical_formula_sum 'B4 Mo2'\n_cell_volume 55.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.33 0.33 0.0 1.0\n B B1 1 0.67 0.67 1.0 1.0\n B B2 1 0.18 0.18 0.46 1.0\n B B3 1 0.82 0.82 0.54 1.0\n Mo Mo4 1 0.08 0.08 0.77 1.0\n Mo Mo5 1 0.92 0.92 0.23 1.0\n", + "zmatrix": "B\nB 1 7.8\nB 1 3.2 2 27\nB 2 3.2 3 43 1 0\nMo 3 2.2 2 43 4 180\nMo 4 2.2 1 43 3 -180", + "mbid": "mb-log-kvrh-04965", + "atom_sequences": "B B B B Mo Mo", + "atom_sequences_plusplus": "B B B B Mo Mo 3.03 3.03 7.2 77 77 60", + "crystal_text_llm": "3.0 3.0 7.2\n77 77 60\nB\n0.33 0.33 0.00\nB\n0.67 0.67 1.00\nB\n0.18 0.18 0.46\nB\n0.82 0.82 0.54\nMo\n0.08 0.08 0.77\nMo\n0.92 0.92 0.23", + "slices": "B B B B Mo Mo 0 1 - o - 0 1 o - - 0 1 o o - 0 4 o + - 0 4 + o - 0 4 o o - 0 5 o - o 0 5 - o o 0 5 - - o 1 4 + + o 1 4 + o o 1 4 o + o 1 5 o o + 1 5 - o + 1 5 o - + 2 4 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 5 - o o 2 5 o - o 2 5 - - o 3 5 o o o 3 4 + + o 3 4 o + o 3 4 + o o " + }, + { + "local_env": "P4_2/mnm\nPb (2a) [O][Pb]([O])([O])[O].[O].[O]\nO (4f) [Pb]O[Pb].[Pb]", + "composition": "O4Pb2", + "cif_symmetrized": "data_PbO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb2 O4'\n_cell_volume 89.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.0 0.0 0.0 1.0\n O O1 4 0.19 0.81 0.5 1.0\n", + "cif_p1": "data_PbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb2 O4'\n_cell_volume 89.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.5 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.19 0.81 1.0\n O O3 1 0.5 0.81 0.19 1.0\n O O4 1 0.0 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.69 1.0\n", + "zmatrix": "Pb\nPb 1 4.0\nO 1 2.2 2 90\nO 1 2.2 3 180 2 -41\nO 1 2.2 2 26 3 -90\nO 1 2.2 5 77 4 90", + "mbid": "mb-log-kvrh-04972", + "atom_sequences": "Pb Pb O O O O", + "atom_sequences_plusplus": "Pb Pb O O O O 3.45 5.08 5.08 90 90 90", + "crystal_text_llm": "3.4 5.1 5.1\n90 90 90\nPb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.19 0.81\nO\n0.50 0.81 0.19\nO\n0.00 0.31 0.31\nO\n0.00 0.69 0.69", + "slices": "Pb Pb O O O O 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 2 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - 1 5 o - - 1 4 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nSm (1a)", + "composition": "B6Sm", + "cif_symmetrized": "data_SmB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmB6\n_chemical_formula_sum 'Sm1 B6'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_SmB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmB6\n_chemical_formula_sum 'Sm1 B6'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.0 0.0 0.0 1.0\n B B0 1 0.2 0.5 0.5 1.0\n B B1 1 0.5 0.5 0.8 1.0\n B B2 1 0.5 0.5 0.2 1.0\n B B3 1 0.5 0.2 0.5 1.0\n B B4 1 0.5 0.8 0.5 1.0\n B B5 1 0.8 0.5 0.5 1.0\n", + "zmatrix": "Sm\nB 1 3.0\nB 2 1.8 1 132\nB 2 1.8 3 90 1 -67\nB 4 1.8 2 60 3 55\nB 2 1.8 3 60 4 -55\nB 3 1.8 5 60 4 -55", + "mbid": "mb-log-kvrh-04975", + "atom_sequences": "Sm B B B B B B", + "atom_sequences_plusplus": "Sm B B B B B B 4.12 4.12 4.12 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nSm\n0.00 0.00 0.00\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50\nB\n0.80 0.50 0.50", + "slices": "Sm B B B B B B 0 6 - - - 0 6 - - o 0 6 - o - 0 6 - o o 0 5 - - - 0 5 - - o 0 5 o - - 0 5 o - o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 6 - o o 1 4 o o o 1 3 o o o 1 5 o o o 1 2 o o o 2 4 o o o 2 6 o o o 2 5 o o o 2 3 o o + 3 4 o o o 3 6 o o o 3 5 o o o 4 5 o - o 4 6 o o o 5 6 o o o " + }, + { + "local_env": "P4/mmm\nPd (1a) [Tl]12[Pd@]34[Pd@]51[Tl]1[Pd]6782[Tl]3[Pd]246[Pd]517[Tl]82.[Pd]1[Pd][Pd][Pd]1\nSe (1b) [Se]1[Pd@]23[Pd@@]41[Pd]1[Pd]3[Pd]3[Pd]2[Pd]4[Pd]13\nTl (1c) [Tl]12[Pd]345[Pd@]67[Pd@@]85[Pd]592[Pd@@]24[Pd@@]43[Pd@]3%10[Pd]%111([Pd@]6([Pd@]85%11)[Pd@]74%10)[Pd@]923\nPd (4i) [Pd][Se][Pd]1[Pd@]23[Pd][Pd@]41[Pd@]15[Tl]3[Pd@]31[Tl]2[Pd@]43[Se]5", + "composition": "Pd5SeTl", + "cif_symmetrized": "data_TlPd5Se\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TlPd5Se\n_chemical_formula_sum 'Tl1 Pd5 Se1'\n_cell_volume 121.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.29 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TlPd5Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPd5Se\n_chemical_formula_sum 'Tl1 Pd5 Se1'\n_cell_volume 121.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.29 1.0\n Pd Pd2 1 0.0 0.5 0.71 1.0\n Pd Pd3 1 0.5 0.0 0.29 1.0\n Pd Pd4 1 0.5 0.0 0.71 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n Se Se6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Tl\nPd 1 2.9\nPd 2 3.1 1 135\nPd 2 2.9 1 60 3 -55\nPd 3 2.9 4 47 2 -180\nPd 1 2.9 2 60 4 71\nSe 2 2.6 4 56 3 -43", + "mbid": "mb-log-kvrh-04996", + "atom_sequences": "Tl Pd Pd Pd Pd Pd Se", + "atom_sequences_plusplus": "Tl Pd Pd Pd Pd Pd Se 4.1 4.1 7.24 90 90 90", + "crystal_text_llm": "4.1 4.1 7.2\n90 90 90\nTl\n0.50 0.50 0.00\nPd\n0.00 0.50 0.29\nPd\n0.00 0.50 0.71\nPd\n0.50 0.00 0.29\nPd\n0.50 0.00 0.71\nPd\n0.00 0.00 0.00\nSe\n0.00 0.00 0.50", + "slices": "Tl Pd Pd Pd Pd Pd Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o - 0 2 + o - 0 1 o o o 0 1 + o o 0 4 o o - 0 4 o + - 0 3 o o o 0 3 o + o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 5 o o + 2 5 o + + 3 5 o o o 3 5 + o o 3 6 o o o 3 6 + o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o o + 4 5 + o + " + }, + { + "local_env": "P4/mmm\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@@]74[Pt]481[Pt@@]13[Pt@@]32[Pt@@]26[Pt@@]65[Pt@@]74[Pt@]46[Pt@]81[Pt@]324\nPt (1c) [Mg]1[Pt]2[Pt]3[Pt]4561[Mg][Pt@@]2([Mg]4)[Pt@@]36[Mg]5.[Pt]1[Pt][Pt][Pt]1\nAs (1d) [Pt]12[Pt]3[Pt]4[Pt]1[Pt@@]15[Pt]2[Pt@@]23[Pt@@]41[As]52\nPt (4i) [Pt]1[As]2[Pt]3[Pt]456[As]1[Pt]5[Pt@]1([Pt]6)[Mg][Pt@]3([Pt]24)[Mg]1", + "composition": "AsMgPt5", + "cif_symmetrized": "data_MgAsPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MgAsPt5\n_chemical_formula_sum 'Mg1 As1 Pt5'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n Pt Pt2 4 0.0 0.5 0.28 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_MgAsPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAsPt5\n_chemical_formula_sum 'Mg1 As1 Pt5'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n As As1 1 0.0 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.28 1.0\n Pt Pt4 1 0.0 0.5 0.28 1.0\n Pt Pt5 1 0.5 0.0 0.72 1.0\n Pt Pt6 1 0.0 0.5 0.72 1.0\n", + "zmatrix": "Mg\nAs 1 4.6\nPt 1 2.8 2 52\nPt 2 2.5 1 34 3 95\nPt 2 2.5 4 67 1 -6\nPt 2 2.5 4 77 5 -122\nPt 2 2.5 6 67 5 -64", + "mbid": "mb-log-kvrh-05002", + "atom_sequences": "Mg As Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Mg As Pt Pt Pt Pt Pt 3.99 3.99 7.18 90 90 90", + "crystal_text_llm": "4.0 4.0 7.2\n90 90 90\nMg\n0.50 0.50 0.00\nAs\n0.00 0.00 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.28\nPt\n0.00 0.50 0.28\nPt\n0.50 0.00 0.72\nPt\n0.00 0.50 0.72", + "slices": "Mg As Pt Pt Pt Pt Pt 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 6 o o - 0 6 + o - 0 4 o o o 0 4 + o o 0 5 o o - 0 5 o + - 0 3 o o o 0 3 o + o 1 3 - o o 1 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 6 o - o 1 6 o o o 2 5 - o - 2 5 o o - 2 3 - o o 2 3 o o o 2 6 o - - 2 6 o o - 2 4 o - o 2 4 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 5 o o o 4 6 o o o 5 6 o - o 5 6 o o o 5 6 + - o 5 6 + o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Pr@]56[Cu]781[Pr@@]2([Pr@]357)[Pr@]468\nO (2d) O1[Pr]2O[Pr@]34O[Pr]1O[Pr@](O2)(O3)O4\nPr (2e) [O][Pr]([O])([O])([O])([O])[O].[O].[O]", + "composition": "CuO4Pr2", + "cif_symmetrized": "data_Pr2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 12.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr4 Cu2 O8'\n_cell_volume 199.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.35 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Pr2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.85\n_cell_angle_alpha 106.95\n_cell_angle_beta 106.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr2 Cu1 O4'\n_cell_volume 99.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.65 0.65 0.3 1.0\n Pr Pr6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.8\nCu 1 3.4 2 75\nO 1 2.4 2 37 3 90\nO 2 2.4 1 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 122", + "mbid": "mb-log-kvrh-05004", + "atom_sequences": "Pr Pr Cu O O O O", + "atom_sequences_plusplus": "Pr Pr Cu O O O O 4.0 4.0 6.85 106 106 90", + "crystal_text_llm": "4.0 4.0 6.9\n106 106 90\nPr\n0.65 0.65 0.30\nPr\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Pr Pr Cu O O O O 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mmm\nSc (1a) [Ga]12[Ga]3[Ga]4[Ga]1[Ga]1[Sc]56[Ga]2[Ga]2[Ga]([Ga]35)[Ga]([Ga]46)[Ga]12\nTi (2d) [Ga]1[Ga]2[Ti]341[Ga]1[Ga]3[Ti]3541[Ti]14([Ga]2[Ga]1)[Ga]3[Ga]54\nGa (4h) [Sc]1[Ti]234[Ga]5[Ti@@]64[Sc]4[Ti]78([Ti]91([Sc]2[Ga]39)[Ga]7[Ga]58)[Ga]64", + "composition": "Ga4ScTi2", + "cif_symmetrized": "data_Sc(TiGa2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sc(TiGa2)2\n_chemical_formula_sum 'Sc2 Ti4 Ga8'\n_cell_volume 239.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.0 0.5 0.25 1.0\n Ga Ga2 8 0.2 0.2 0.5 1.0\n", + "cif_p1": "data_Sc(TiGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.42\n_cell_angle_alpha 104.65\n_cell_angle_beta 104.65\n_cell_angle_gamma 119.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(TiGa2)2\n_chemical_formula_sum 'Sc1 Ti2 Ga4'\n_cell_volume 119.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.75 0.25 0.5 1.0\n Ti Ti2 1 0.25 0.75 0.5 1.0\n Ga Ga3 1 0.7 0.7 0.4 1.0\n Ga Ga4 1 0.3 0.3 0.6 1.0\n Ga Ga5 1 0.3 0.7 0.0 1.0\n Ga Ga6 1 0.7 0.3 0.0 1.0\n", + "zmatrix": "Sc\nTi 1 3.6\nTi 1 3.6 2 82\nGa 2 2.8 3 32 1 101\nGa 3 2.8 2 32 1 79\nGa 4 2.7 3 61 1 72\nGa 4 2.7 2 61 1 -72", + "mbid": "mb-log-kvrh-05006", + "atom_sequences": "Sc Ti Ti Ga Ga Ga Ga", + "atom_sequences_plusplus": "Sc Ti Ti Ga Ga Ga Ga 5.42 5.42 5.42 104 104 119", + "crystal_text_llm": "5.4 5.4 5.4\n104 104 119\nSc\n0.00 0.00 0.00\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nGa\n0.70 0.70 0.40\nGa\n0.30 0.30 0.60\nGa\n0.30 0.70 0.00\nGa\n0.70 0.30 0.00", + "slices": "Sc Ti Ti Ga Ga Ga Ga 0 4 - - - 0 4 o o - 0 4 o o o 0 3 - - - 0 3 - - o 0 3 o o o 0 2 - - - 0 2 o o o 0 2 o - - 0 2 o - o 0 5 - - o 0 5 o o o 0 5 o - o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 o o o 0 6 - o o 0 6 - - o 0 6 o o o 1 5 o - o 1 5 + o + 1 2 o - o 1 2 + o o 1 6 o o o 1 6 o o + 1 3 o o o 1 3 o - o 1 4 o o o 1 4 + o o 2 6 - o o 2 6 o + + 2 3 - o o 2 3 o o o 2 4 o + o 2 4 o o o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 + + o 3 5 o o o 3 6 o o o 4 5 o o + 4 6 o o + 5 6 - o o 5 6 o + o " + }, + { + "local_env": "C2/m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][V]1([Se])[Se][V]2[V]([Se]1)[V]1[V]2[Se]1\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@]2([V@@]1([Se]2)[V])[Se].[Se]", + "composition": "Se4V3", + "cif_symmetrized": "data_V3Se4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.36\n_cell_length_b 3.4\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 115.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V3Se4\n_chemical_formula_sum 'V6 Se8'\n_cell_volume 253.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.24 0.5 0.68 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.11 0.0 0.45 1.0\n Se Se3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_V3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 6.19\n_cell_length_c 6.9\n_cell_angle_alpha 115.09\n_cell_angle_beta 104.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3Se4\n_chemical_formula_sum 'V3 Se4'\n_cell_volume 126.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.32 0.51 1.0\n V V1 1 0.74 0.68 0.49 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.36 0.02 0.72 1.0\n Se Se5 1 0.11 0.45 0.21 1.0\n Se Se6 1 0.89 0.55 0.79 1.0\n", + "zmatrix": "V\nV 1 2.8\nV 1 3.1 2 95\nSe 2 2.8 1 137 3 58\nSe 1 2.8 3 107 2 -143\nSe 1 2.4 2 55 3 -36\nSe 2 2.4 1 55 5 -22", + "mbid": "mb-log-kvrh-05010", + "atom_sequences": "V V V Se Se Se Se", + "atom_sequences_plusplus": "V V V Se Se Se Se 3.4 6.19 6.9 115 104 90", + "crystal_text_llm": "3.4 6.2 6.9\n115 104 90\nV\n0.26 0.32 0.51\nV\n0.74 0.68 0.49\nV\n0.00 0.00 0.00\nSe\n0.64 0.98 0.28\nSe\n0.36 0.02 0.72\nSe\n0.11 0.45 0.21\nSe\n0.89 0.55 0.79", + "slices": "V V V Se Se Se Se 0 3 - - o 0 3 o - o 0 5 o o o 0 1 - o o 0 1 o o o 0 6 - o o 0 6 o o o 0 4 o o o 1 5 o o o 1 5 + o o 1 3 o o o 1 4 o + o 1 4 + + o 1 6 o o o 2 6 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 5 o o o " + }, + { + "local_env": "P4/mmm\nPd (1a) [Pd]12[Pd]3[Pd]4[Pd@@]51[Sn@]16[Pd]789%10[Sn@]%112[Pd]2[Pd@]%12%11[Sn@@]58[Pd]6%10%12[Pd]192[Sn@@]347\nP (1b) [Pd]12[Pd]3[Pd]4[Pd@@]51[Pd@]16[Pd@@]72[Pd@]23P517[Pd@]462\nSn (1c) [Pd@@]123[Pd@]45[Pd]673[Pd@@]38[Pd]9%102[Pd@]21[Pd@@]14[Pd]4%115[Sn@@]6%10[Pd]521[Pd@]39[Pd@@]%115[Pd@@]784\nPd (4i) [Pd]12[Pd@@]34[Sn@@]51[Pd@@]16[Sn@@]73[Pd@@]34[P@@]42[Pd]2[Pd]8934[Pd@]51[P@@]29[Pd@@]678", + "composition": "PPd5Sn", + "cif_symmetrized": "data_SnPPd5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural SnPPd5\n_chemical_formula_sum 'Sn1 P1 Pd5'\n_cell_volume 112.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 4 0.0 0.5 0.3 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SnPPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPPd5\n_chemical_formula_sum 'Sn1 P1 Pd5'\n_cell_volume 112.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 1 0.0 0.5 0.3 1.0\n Pd Pd3 1 0.0 0.5 0.7 1.0\n Pd Pd4 1 0.5 0.0 0.3 1.0\n Pd Pd5 1 0.5 0.0 0.7 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sn\nP 1 4.5\nPd 2 2.4 1 36\nPd 2 2.4 3 70 1 131\nPd 2 2.4 3 71 1 11\nPd 2 2.4 5 70 4 -60\nPd 1 2.8 3 61 5 72", + "mbid": "mb-log-kvrh-05013", + "atom_sequences": "Sn P Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Sn P Pd Pd Pd Pd Pd 4.0 4.0 7.04 90 90 90", + "crystal_text_llm": "4.0 4.0 7.0\n90 90 90\nSn\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPd\n0.00 0.50 0.30\nPd\n0.00 0.50 0.70\nPd\n0.50 0.00 0.30\nPd\n0.50 0.00 0.70\nPd\n0.00 0.00 0.00", + "slices": "Sn P Pd Pd Pd Pd Pd 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o + - 0 4 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "P4/mmm\nPd (1a) [Pd]1234[Pd]567[Zn@]83[Pd]39%10[Zn@@]%112[Pd@@]21[Pd@]16[Zn@]67[Pd]78%10[Pd]8453[Pd]39%11[Zn@]21[Pd]6783\nSe (1b) [Se]1[Pd@]23[Pd@@]41[Pd]1[Pd]3[Pd]3[Pd]2[Pd]4[Pd]13\nZn (1c) [Pd@@]123[Pd@@]45[Pd@@]61[Pd]178[Pd@@]94[Pd]4%105[Pd]5%113[Pd@]32[Pd]261[Pd]163[Pd@@]45[Pd]896[Zn]7%10%1121\nPd (4i) [Pd]1[Se][Pd]2[Zn]345[Pd]([Se]1)[Pd]164[Pd]45[Pd]523[Pd][Zn]145[Pd]6", + "composition": "Pd5SeZn", + "cif_symmetrized": "data_ZnPd5Se\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural ZnPd5Se\n_chemical_formula_sum 'Zn1 Pd5 Se1'\n_cell_volume 113.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.27 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZnPd5Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPd5Se\n_chemical_formula_sum 'Zn1 Pd5 Se1'\n_cell_volume 113.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.27 1.0\n Pd Pd2 1 0.0 0.5 0.73 1.0\n Pd Pd3 1 0.5 0.0 0.27 1.0\n Pd Pd4 1 0.5 0.0 0.73 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n Se Se6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zn\nPd 1 2.8\nPd 2 3.2 1 134\nPd 1 2.8 2 61 3 55\nPd 3 2.8 4 48 2 180\nPd 2 2.8 4 59 1 72\nSe 3 2.6 5 56 2 42", + "mbid": "mb-log-kvrh-05020", + "atom_sequences": "Zn Pd Pd Pd Pd Pd Se", + "atom_sequences_plusplus": "Zn Pd Pd Pd Pd Pd Se 4.01 4.01 7.07 90 90 90", + "crystal_text_llm": "4.0 4.0 7.1\n90 90 90\nZn\n0.50 0.50 0.00\nPd\n0.00 0.50 0.27\nPd\n0.00 0.50 0.73\nPd\n0.50 0.00 0.27\nPd\n0.50 0.00 0.73\nPd\n0.00 0.00 0.00\nSe\n0.00 0.00 0.50", + "slices": "Zn Pd Pd Pd Pd Pd Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o - 0 2 + o - 0 1 o o o 0 1 + o o 0 4 o o - 0 4 o + - 0 3 o o o 0 3 o + o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 5 o o + 2 5 o + + 3 5 o o o 3 5 + o o 3 6 o o o 3 6 + o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o o + 4 5 + o + " + }, + { + "local_env": "P4/mmm\nPd (1a) [Ga]12[Pd@]34[Pd@]51[Ga]1[Pd]6782[Ga]3[Pd]246[Pd]517[Ga]82.[Pd]1[Pd][Pd][Pd]1\nP (1b) [Pd]12[Pd]3[Pd]4[Pd@@]51[Pd@]16[Pd@@]72[Pd@]23P517[Pd@]462\nGa (1c) [Ga]12[Pd]345[Pd@]67[Pd@@]85[Pd]592[Pd@@]24[Pd@]43[Pd@@]3%10[Pd]%111([Pd@]6([Pd@@]85%11)[Pd@@]74%10)[Pd@@]923\nPd (4i) [Pd]1[P@]23[Pd]4[Pd]5673[P@@]31[Pd@]16[Ga]6[Pd@@]4([Pd]25)[Ga]2[Pd@]73[Pd@@]162", + "composition": "GaPPd5", + "cif_symmetrized": "data_GaPPd5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GaPPd5\n_chemical_formula_sum 'Ga1 P1 Pd5'\n_cell_volume 106.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 4 0.0 0.5 0.29 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GaPPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPPd5\n_chemical_formula_sum 'Ga1 P1 Pd5'\n_cell_volume 106.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 1 0.0 0.5 0.29 1.0\n Pd Pd3 1 0.0 0.5 0.71 1.0\n Pd Pd4 1 0.5 0.0 0.29 1.0\n Pd Pd5 1 0.5 0.0 0.71 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ga\nP 1 4.4\nPd 2 2.4 1 35\nPd 2 2.4 3 72 1 129\nPd 2 2.4 3 70 1 9\nPd 2 2.4 4 70 5 61\nPd 1 2.8 3 60 5 71", + "mbid": "mb-log-kvrh-05025", + "atom_sequences": "Ga P Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ga P Pd Pd Pd Pd Pd 3.94 3.94 6.88 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nGa\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPd\n0.00 0.50 0.29\nPd\n0.00 0.50 0.71\nPd\n0.50 0.00 0.29\nPd\n0.50 0.00 0.71\nPd\n0.00 0.00 0.00", + "slices": "Ga P Pd Pd Pd Pd Pd 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 + o o 0 5 o o - 0 5 o + - 0 4 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 6 o o o 2 6 o + o 2 3 o o o 3 5 - o o 3 5 - + o 3 5 o o o 3 5 o + o 3 6 o o + 3 6 o + + 4 6 o o o 4 6 + o o 4 5 o o o 5 6 o o + 5 6 + o + " + }, + { + "local_env": "C2/m\nC (1d) [Fe]C#[Fe]\nFe (2i) [C][Fe]([Si])([Si])[Si]\nSi (2i) [Er][Si]1234[Fe]5[Fe]674[Fe]1[Er]1[Er]5[Si]1([Er]26)[Er]37\nEr (2i) [Si][Fe][Si][Er]1([C])([C])([Si])[Si][Fe][Si]1", + "composition": "CEr2Fe2Si2", + "cif_symmetrized": "data_Er2Fe2Si2C\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.5\n_cell_length_b 3.91\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 129.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Er2Fe2Si2C\n_chemical_formula_sum 'Er4 Fe4 Si4 C2'\n_cell_volume 211.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.06 0.0 0.79 1.0\n Fe Fe1 4 0.2 0.5 0.6 1.0\n Si Si2 4 0.16 0.5 0.21 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Er2Fe2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.6\n_cell_length_c 5.61\n_cell_angle_alpha 73.16\n_cell_angle_beta 69.61\n_cell_angle_gamma 69.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Fe2Si2C\n_chemical_formula_sum 'Er2 Fe2 Si2 C1'\n_cell_volume 105.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.06 0.67 0.21 1.0\n Er Er1 1 0.94 0.33 0.79 1.0\n Fe Fe2 1 0.3 0.81 0.6 1.0\n Fe Fe3 1 0.7 0.19 0.4 1.0\n Si Si4 1 0.66 0.89 0.79 1.0\n Si Si5 1 0.34 0.11 0.21 1.0\n C C6 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Er\nEr 1 5.1\nFe 1 3.0 2 36\nFe 2 3.0 1 36 3 180\nSi 3 2.3 2 63 4 -161\nSi 4 2.3 1 63 3 161\nC 3 1.8 4 0 1 58", + "mbid": "mb-log-kvrh-05031", + "atom_sequences": "Er Er Fe Fe Si Si C", + "atom_sequences_plusplus": "Er Er Fe Fe Si Si C 3.91 5.6 5.61 73 69 69", + "crystal_text_llm": "3.9 5.6 5.6\n73 69 69\nEr\n0.06 0.67 0.21\nEr\n0.94 0.33 0.79\nFe\n0.30 0.81 0.60\nFe\n0.70 0.19 0.40\nSi\n0.66 0.89 0.79\nSi\n0.34 0.11 0.21\nC\n0.50 0.50 0.50", + "slices": "Er Er Fe Fe Si Si C 0 3 - o o 0 3 - + o 0 3 o o o 0 6 - o o 0 6 o o o 0 1 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 4 - o - 0 4 o o - 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 5 o o + 1 5 + o + 1 6 o o o 1 6 + o o 1 2 o o o 1 2 + - o 1 2 + o o 2 6 o o o 2 4 o o o 2 4 - o o 2 5 o + o 3 6 o o o 3 4 o - o 3 5 + o o 3 5 o o o 4 5 o + + " + }, + { + "local_env": "R3\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nTe (1a) [O][Te][O].[O].[O].[O].[O]\nO (3b) [Ni]O[Te].[Ni][Ni]\nO (3b) [Ni][Te]O[Ni].[Ni]", + "composition": "Ni3O6Te", + "cif_symmetrized": "data_Ni3TeO6\n_symmetry_space_group_name_H-M R3\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 13.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 146\n_chemical_formula_structural Ni3TeO6\n_chemical_formula_sum 'Ni9 Te3 O18'\n_cell_volume 322.04\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'x+2/3, y+1/3, z+1/3'\n 5 '-y+2/3, x-y+1/3, z+1/3'\n 6 '-x+y+2/3, -x+1/3, z+1/3'\n 7 'x+1/3, y+2/3, z+2/3'\n 8 '-y+1/3, x-y+2/3, z+2/3'\n 9 '-x+y+1/3, -x+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.0 1.0\n Ni Ni1 3 0.0 0.0 0.21 1.0\n Ni Ni2 3 0.0 0.0 0.49 1.0\n Te Te3 3 0.0 0.0 0.69 1.0\n O O4 9 0.03 0.34 0.76 1.0\n O O5 9 0.04 0.67 0.27 1.0\n", + "cif_p1": "data_Ni3TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.52\n_cell_angle_alpha 62.07\n_cell_angle_beta 62.07\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3TeO6\n_chemical_formula_sum 'Ni3 Te1 O6'\n_cell_volume 107.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 1.0 1.0 0.0 1.0\n Ni Ni1 1 0.79 0.79 0.62 1.0\n Ni Ni2 1 0.51 0.51 0.48 1.0\n Te Te3 1 0.31 0.31 0.08 1.0\n O O4 1 0.2 0.93 0.29 1.0\n O O5 1 0.93 0.58 0.29 1.0\n O O6 1 0.58 0.2 0.29 1.0\n O O7 1 0.69 0.1 0.81 1.0\n O O8 1 0.1 0.4 0.81 1.0\n O O9 1 0.4 0.69 0.81 1.0\n", + "zmatrix": "Ni\nNi 1 2.8\nNi 2 3.1 1 78\nTe 3 3.5 1 112 2 -180\nO 3 2.1 4 76 1 69\nO 3 2.1 1 27 2 -73\nO 4 1.9 3 30 6 67\nO 3 2.2 7 88 6 -89\nO 3 2.2 8 75 5 -36\nO 2 2.0 3 45 9 -8", + "mbid": "mb-log-kvrh-05040", + "atom_sequences": "Ni Ni Ni Te O O O O O O", + "atom_sequences_plusplus": "Ni Ni Ni Te O O O O O O 5.17 5.17 5.52 62 62 60", + "crystal_text_llm": "5.2 5.2 5.5\n62 62 60\nNi\n1.00 1.00 0.00\nNi\n0.79 0.79 0.62\nNi\n0.51 0.51 0.48\nTe\n0.31 0.31 0.08\nO\n0.20 0.93 0.29\nO\n0.93 0.58 0.29\nO\n0.58 0.20 0.29\nO\n0.69 0.10 0.81\nO\n0.10 0.40 0.81\nO\n0.40 0.69 0.81", + "slices": "Ni Ni Ni Te O O O O O O 0 5 o o o 0 7 o + - 0 6 o + o 0 9 + o - 0 4 + o o 0 8 + + - 1 9 o o o 1 6 o + o 1 5 o o o 1 8 + o o 1 4 + o o 1 7 o + o 2 6 o o o 2 8 o o o 2 4 o o o 2 9 o o o 2 7 o o o 2 5 o o o 3 4 o - o 3 8 o o - 3 5 - o o 3 7 o o - 3 6 o o o 3 9 o o - " + }, + { + "local_env": "Cmcm\nCo (2c) [Dy]1[Si]2[Co]345[Si]671[Dy@@]12[Dy]27([Dy@]6([Si]3)[Si]42)[Si]51\nSi (2c) [Dy][Si]123([Dy])[Co]4[Si]5[Co]3[Si]([Co]1[Si]1[Co]2[Si]4[Dy]1)[Dy]5\nDy (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Dy]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nSi (2c) [Si][Si]1([Dy])([Dy])([Dy])[Si][Dy][Co]1", + "composition": "Co2Dy2Si4", + "cif_symmetrized": "data_DyCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.02\n_cell_length_b 16.21\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural DyCoSi2\n_chemical_formula_sum 'Dy4 Co4 Si8'\n_cell_volume 260.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.0 0.11 0.75 1.0\n Co Co1 4 0.0 0.32 0.75 1.0\n Si Si2 4 0.0 0.25 0.25 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_DyCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.02\n_cell_length_c 8.35\n_cell_angle_alpha 103.94\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoSi2\n_chemical_formula_sum 'Dy2 Co2 Si4'\n_cell_volume 130.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.25 0.89 0.79 1.0\n Dy Dy7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.25 0.68 0.36 1.0\n Co Co5 1 0.75 0.32 0.64 1.0\n Si Si0 1 0.75 0.75 0.5 1.0\n Si Si1 1 0.25 0.25 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", + "zmatrix": "Dy\nDy 1 5.4\nCo 2 3.1 1 36\nCo 1 3.1 2 36 3 -180\nSi 3 2.3 4 38 1 90\nSi 4 2.3 3 38 5 180\nSi 4 2.2 1 68 6 -138\nSi 3 2.2 2 68 5 138", + "mbid": "mb-log-kvrh-05046", + "atom_sequences": "Dy Dy Co Co Si Si Si Si", + "atom_sequences_plusplus": "Dy Dy Co Co Si Si Si Si 3.99 4.02 8.35 103 90 90", + "crystal_text_llm": "4.0 4.0 8.4\n103 90 90\nDy\n0.25 0.89 0.79\nDy\n0.75 0.11 0.21\nCo\n0.25 0.68 0.36\nCo\n0.75 0.32 0.64\nSi\n0.75 0.75 0.50\nSi\n0.25 0.25 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", + "slices": "Dy Dy Co Co Si Si Si Si 0 4 - o o 0 4 o o o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 5 o o o 0 5 o + o 0 2 o o o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 5 o o o 1 5 + o o 1 6 o - - 1 6 o o - 1 4 o - o 1 4 o o o 1 3 o o o 2 4 - o o 2 4 o o o 2 7 o o o 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - o 3 4 o o o 3 6 o o o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Fe][Fe][Ti]", + "composition": "Fe2O6Ti2", + "cif_symmetrized": "data_TiFeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 14.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural TiFeO3\n_chemical_formula_sum 'Ti6 Fe6 O18'\n_cell_volume 326.68\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.35 1.0\n Fe Fe1 6 0.0 0.0 0.14 1.0\n O O2 18 0.01 0.37 0.92 1.0\n", + "cif_p1": "data_TiFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 55.32\n_cell_angle_beta 55.32\n_cell_angle_gamma 55.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeO3\n_chemical_formula_sum 'Ti2 Fe2 O6'\n_cell_volume 108.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.65 0.65 0.65 1.0\n Ti Ti7 1 0.35 0.35 0.35 1.0\n Fe Fe8 1 0.86 0.86 0.86 1.0\n Fe Fe9 1 0.14 0.14 0.14 1.0\n O O0 1 0.07 0.72 0.45 1.0\n O O1 1 0.72 0.45 0.07 1.0\n O O2 1 0.45 0.07 0.72 1.0\n O O3 1 0.93 0.28 0.55 1.0\n O O4 1 0.55 0.93 0.28 1.0\n O O5 1 0.28 0.55 0.93 1.0\n", + "zmatrix": "Ti\nTi 1 4.1\nFe 1 3.0 2 180\nFe 2 3.0 1 180 3 -90\nO 2 1.9 1 64 4 -77\nO 2 1.9 5 102 1 -53\nO 2 1.9 6 102 5 -106\nO 1 1.9 7 53 6 -71\nO 1 1.9 8 102 6 -23\nO 1 1.9 8 102 9 106", + "mbid": "mb-log-kvrh-05059", + "atom_sequences": "Ti Ti Fe Fe O O O O O O", + "atom_sequences_plusplus": "Ti Ti Fe Fe O O O O O O 5.57 5.57 5.57 55 55 55", + "crystal_text_llm": "5.6 5.6 5.6\n55 55 55\nTi\n0.65 0.65 0.65\nTi\n0.35 0.35 0.35\nFe\n0.86 0.86 0.86\nFe\n0.14 0.14 0.14\nO\n0.07 0.72 0.45\nO\n0.72 0.45 0.07\nO\n0.45 0.07 0.72\nO\n0.93 0.28 0.55\nO\n0.55 0.93 0.28\nO\n0.28 0.55 0.93", + "slices": "Ti Ti Fe Fe O O O O O O 0 9 o o o 0 6 o + o 0 7 o o o 0 5 o o + 0 8 o o o 0 4 + o o 1 7 - o o 1 6 o o o 1 9 o o - 1 4 o o o 1 8 o - o 1 5 o o o 2 5 o o + 2 6 o + o 2 8 o o + 2 4 + o o 2 9 + o o 2 7 o + o 3 4 o - o 3 5 - o o 3 7 - o o 3 6 o o - 3 8 o - o 3 9 o o - " + }, + { + "local_env": "I4/mcm\nRb (2a) [N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (2d) [N][N][N]\nN (4h) N#N", + "composition": "N6Rb2", + "cif_symmetrized": "data_RbN3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.46\n_cell_length_b 6.46\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb4 N12'\n_cell_volume 321.48\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.25 1.0\n N N1 8 0.13 0.37 0.0 1.0\n N N2 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_RbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 99.82\n_cell_angle_beta 114.5\n_cell_angle_gamma 114.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb2 N6'\n_cell_volume 160.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.75 0.75 1.0\n Rb Rb1 1 0.0 0.25 0.25 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.24 0.87 0.37 1.0\n N N5 1 0.76 0.13 0.63 1.0\n N N6 1 0.5 0.63 0.87 1.0\n N N7 1 0.5 0.37 0.13 1.0\n", + "zmatrix": "Rb\nRb 1 3.8\nN 2 3.8 1 121\nN 2 3.8 3 75 1 117\nN 1 3.2 2 53 4 19\nN 3 1.2 2 127 4 54\nN 2 3.2 1 53 5 90\nN 4 1.2 2 53 3 0", + "mbid": "mb-log-kvrh-05075", + "atom_sequences": "Rb Rb N N N N N N", + "atom_sequences_plusplus": "Rb Rb N N N N N N 5.97 5.97 5.97 99 114 114", + "crystal_text_llm": "6.0 6.0 6.0\n99 114 114\nRb\n0.00 0.75 0.75\nRb\n0.00 0.25 0.25\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.24 0.87 0.37\nN\n0.76 0.13 0.63\nN\n0.50 0.63 0.87\nN\n0.50 0.37 0.13", + "slices": "Rb Rb N N N N N N 0 7 - o o 0 7 o + + 0 3 - o o 0 3 - o + 0 3 o o + 0 3 o + + 0 6 - o o 0 6 o o o 0 2 - o o 0 2 - + o 0 2 o + o 0 2 o + + 0 5 - + o 0 5 - o o 0 1 o + + 0 1 o o o 0 4 o o o 0 4 o o + 1 5 - o - 1 5 - o o 1 2 - o - 1 2 - o o 1 2 o o o 1 2 o + o 1 6 - - - 1 6 o o o 1 3 - - o 1 3 - o o 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o - o 1 7 - o o 1 7 o o o 2 4 o - o 2 5 o o o 3 6 o o - 3 7 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Si]1[Rh@]23[Rh@]45[Si]6783[Rh@]1([Si]4)[Rh@]17[Rh@@]26[Rh@@]581\nRh (4c) [Si]1[Rh]2[Si]3[Rh]4561[Si]2[Rh]1[Si@@]6([Rh]31)[Rh]([Si]4)[Si]5", + "composition": "Rh4Si4", + "cif_symmetrized": "data_SiRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.6\n_cell_length_b 3.11\n_cell_length_c 6.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 112.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.18 0.25 0.44 1.0\n Rh Rh1 4 0.0 0.25 0.8 1.0\n", + "cif_p1": "data_SiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 5.6\n_cell_length_c 6.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 112.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.68 0.94 1.0\n Si Si1 1 0.75 0.32 0.06 1.0\n Si Si2 1 0.25 0.18 0.56 1.0\n Si Si3 1 0.75 0.82 0.44 1.0\n Rh Rh4 1 0.25 0.5 0.3 1.0\n Rh Rh5 1 0.75 0.5 0.7 1.0\n Rh Rh6 1 0.25 0.0 0.2 1.0\n Rh Rh7 1 0.75 1.0 0.8 1.0\n", + "zmatrix": "Si\nSi 1 6.3\nSi 2 3.6 1 32\nSi 1 3.6 2 32 3 180\nRh 2 2.4 3 42 4 -45\nRh 1 2.4 4 42 3 45\nRh 3 2.5 2 44 5 118\nRh 4 2.5 1 44 6 -118", + "mbid": "mb-log-kvrh-05081", + "atom_sequences": "Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Rh Rh Rh Rh 3.11 5.6 6.44 90 90 90", + "crystal_text_llm": "3.1 5.6 6.4\n90 90 90\nSi\n0.25 0.68 0.94\nSi\n0.75 0.32 0.06\nSi\n0.25 0.18 0.56\nSi\n0.75 0.82 0.44\nRh\n0.25 0.50 0.30\nRh\n0.75 0.50 0.70\nRh\n0.25 0.00 0.20\nRh\n0.75 1.00 0.80", + "slices": "Si Si Si Si Rh Rh Rh Rh 0 5 - o o 0 5 o o o 0 1 - o + 0 1 o o + 0 7 - o o 0 7 o o o 0 4 o o + 0 6 o + + 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 7 o - - 1 5 o o - 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 - o o 2 5 o o o 2 6 o o o 2 4 o o o 3 4 o o o 3 4 + o o 3 6 o + o 3 6 + + o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "P6_3/mmc\nLi (2b) [Li][Li].[Li][Li].[Li][Li].[Li][P].[P].[P]\nP (2c) [Li][P][Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nLi (4f) [Li]P([Li])[Li].[Li][P][Li].[Li][Li].[Li][P].[P]", + "composition": "Li6P2", + "cif_symmetrized": "data_Li3P\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li3P\n_chemical_formula_sum 'Li6 P2'\n_cell_volume 117.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.58 1.0\n Li Li1 2 0.0 0.0 0.25 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li3P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3P\n_chemical_formula_sum 'Li6 P2'\n_cell_volume 117.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.25 1.0\n Li Li1 1 0.0 0.0 0.75 1.0\n Li Li2 1 0.33 0.67 0.58 1.0\n Li Li3 1 0.67 0.33 0.08 1.0\n Li Li4 1 0.67 0.33 0.42 1.0\n Li Li5 1 0.33 0.67 0.92 1.0\n P P6 1 0.33 0.67 0.25 1.0\n P P7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.8\nLi 2 2.7 1 63\nLi 1 2.7 3 91 2 -130\nLi 4 2.5 1 63 3 37\nLi 3 2.5 2 63 5 -129\nP 1 2.4 3 46 4 -50\nP 2 2.4 5 46 6 -50", + "mbid": "mb-log-kvrh-05090", + "atom_sequences": "Li Li Li Li Li Li P P", + "atom_sequences_plusplus": "Li Li Li Li Li Li P P 4.24 4.24 7.57 90 90 120", + "crystal_text_llm": "4.2 4.2 7.6\n90 90 119\nLi\n0.00 0.00 0.25\nLi\n0.00 0.00 0.75\nLi\n0.33 0.67 0.58\nLi\n0.67 0.33 0.08\nLi\n0.67 0.33 0.42\nLi\n0.33 0.67 0.92\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Li Li Li Li Li Li P P 0 6 - - o 0 6 o - o 0 6 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 - o o 2 7 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 5 o o - 3 5 o - - 3 5 + o - 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 o - o 4 6 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 7 o + o 5 6 o o + " + }, + { + "local_env": "I4/mmm\nRb (1a) [O][O].[O][O].[O][O].[O][O].[O][Rb].[O]\nO (2e) [O][O]", + "composition": "O2Rb", + "cif_symmetrized": "data_RbO2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 7.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb2 O4'\n_cell_volume 124.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.0 0.4 1.0\n", + "cif_p1": "data_RbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.61\n_cell_angle_alpha 117.07\n_cell_angle_beta 117.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb1 O2'\n_cell_volume 62.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n O O0 1 0.4 0.4 0.81 1.0\n O O1 1 0.6 0.6 0.19 1.0\n", + "zmatrix": "Rb\nO 1 2.8\nO 1 3.0 2 77", + "mbid": "mb-log-kvrh-05097", + "atom_sequences": "Rb O O", + "atom_sequences_plusplus": "Rb O O 4.19 4.19 4.61 117 117 90", + "crystal_text_llm": "4.2 4.2 4.6\n117 117 90\nRb\n0.00 0.00 0.00\nO\n0.40 0.40 0.81\nO\n0.60 0.60 0.19", + "slices": "Rb O O 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 o o + " + }, + { + "local_env": "Cmcm\nV (2c) B12B3[V]4562B1[V@@]12[V@@]73[B@@]31[V@@]17B6B4B5[V@@]231\nV (2c) B1=BB2[B]B([B]1)[V@@]12B2[B]B=BB1[B]2\nB (2c) [V@@]123[B@]45[V@]61[V]173[B@@]38[V]924[V@@]26[V]4189[B@@]53[B@]724\nB (2c) [V]12[V]345[V]671[V@]14[V]4895[V]5%102[B@@]34[B@]29[B@]65[V]718%102\nB (2c) [V][B@]12[B@]34[V]5[V]674[B@@]42[V]287[B@@]1([V@@]362)[V@@]548", + "composition": "B6V4", + "cif_symmetrized": "data_V2B3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.04\n_cell_length_b 18.4\n_cell_length_c 2.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural V2B3\n_chemical_formula_sum 'V8 B12'\n_cell_volume 166.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.29 0.25 1.0\n V V1 4 0.0 0.43 0.75 1.0\n B B2 4 0.0 0.02 0.75 1.0\n B B3 4 0.0 0.12 0.75 1.0\n B B4 4 0.0 0.17 0.25 1.0\n", + "cif_p1": "data_V2B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 9.32\n_cell_angle_alpha 99.38\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2B3\n_chemical_formula_sum 'V4 B6'\n_cell_volume 83.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.43 0.86 1.0\n V V1 1 0.25 0.57 0.14 1.0\n V V2 1 0.75 0.71 0.41 1.0\n V V3 1 0.25 0.29 0.59 1.0\n B B4 1 0.75 0.02 0.05 1.0\n B B5 1 0.25 0.98 0.95 1.0\n B B6 1 0.75 0.12 0.24 1.0\n B B7 1 0.25 0.88 0.76 1.0\n B B8 1 0.75 0.83 0.66 1.0\n B B9 1 0.25 0.17 0.34 1.0\n", + "zmatrix": "V\nV 1 6.9\nV 2 2.9 1 22\nV 3 2.7 1 40 2 0\nB 2 2.3 3 89 4 -103\nB 1 2.3 4 89 3 103\nB 5 1.7 3 24 2 -125\nB 6 1.7 4 24 1 125\nB 8 1.8 4 67 3 -33\nB 7 1.8 3 67 4 33", + "mbid": "mb-log-kvrh-05098", + "atom_sequences": "V V V V B B B B B B", + "atom_sequences_plusplus": "V V V V B B B B B B 2.98 3.04 9.32 99 90 90", + "crystal_text_llm": "3.0 3.0 9.3\n99 90 90\nV\n0.75 0.43 0.86\nV\n0.25 0.57 0.14\nV\n0.75 0.71 0.41\nV\n0.25 0.29 0.59\nB\n0.75 0.02 0.05\nB\n0.25 0.98 0.95\nB\n0.75 0.12 0.24\nB\n0.25 0.88 0.76\nB\n0.75 0.83 0.66\nB\n0.25 0.17 0.34", + "slices": "V V V V B B B B B B 0 7 o - o 0 7 o o o 0 7 + - o 0 7 + o o 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 8 o - o 0 8 o o o 0 4 o o + 0 4 o + + 1 4 - o o 1 4 - + o 1 4 o o o 1 4 o + o 1 6 - o o 1 6 - + o 1 6 o o o 1 6 o + o 1 5 o - - 1 5 o o - 1 9 o o o 1 9 o + o 2 9 o o o 2 9 o + o 2 9 + o o 2 9 + + o 2 6 o o o 2 6 o + o 2 8 o o o 3 8 - - o 3 8 - o o 3 8 o - o 3 8 o o o 3 9 o o o 3 7 o - o 3 7 o o o 4 5 o - - 4 5 + - - 4 6 o o o 5 7 o o o 6 9 o o o 6 9 + o o 7 8 - o o 7 8 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Pr]O[Pr]2O[Pr](O[Pr]1)O2\nZn (2b) [Zn]1[Sb]2[Zn][Sb]3[Zn@@]42[Sb]1[Zn][Sb]4[Zn]3\nPr (2c) [O][Pr]([O])([O])[O]\nSb (2c) [Pr]1[Pr][Pr][Pr]1.[Zn][Sb]([Zn])[Zn].[Zn]", + "composition": "O2Pr2Sb2Zn2", + "cif_symmetrized": "data_PrZnSbO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural PrZnSbO\n_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'\n_cell_volume 171.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.0 0.5 0.88 1.0\n Zn Zn1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_PrZnSbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrZnSbO\n_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'\n_cell_volume 171.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.25 0.12 1.0\n Pr Pr1 1 0.75 0.75 0.88 1.0\n Zn Zn2 1 0.75 0.25 0.5 1.0\n Zn Zn3 1 0.25 0.75 0.5 1.0\n Sb Sb4 1 0.25 0.25 0.68 1.0\n Sb Sb5 1 0.75 0.75 0.32 1.0\n O O6 1 0.75 0.25 0.0 1.0\n O O7 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 8.0\nZn 2 4.3 1 20\nZn 3 3.0 2 70 1 0\nSb 3 2.7 4 57 2 62\nSb 3 2.7 4 57 1 62\nO 1 2.4 6 75 3 -107\nO 1 2.4 7 77 6 78", + "mbid": "mb-log-kvrh-05102", + "atom_sequences": "Pr Pr Zn Zn Sb Sb O O", + "atom_sequences_plusplus": "Pr Pr Zn Zn Sb Sb O O 4.21 4.21 9.67 90 90 90", + "crystal_text_llm": "4.2 4.2 9.7\n90 90 90\nPr\n0.25 0.25 0.12\nPr\n0.75 0.75 0.88\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nSb\n0.25 0.25 0.68\nSb\n0.75 0.75 0.32\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Pr Pr Zn Zn Sb Sb O O 0 6 - o o 0 6 o o o 0 7 o - o 0 7 o o o 1 7 o o + 1 7 + o + 1 6 o o + 1 6 o + + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nIn (2d) [In]12[Ti]345[Ti]672[Ti@]25[Ti@]58[Ti@@]93[Ti@]34[Ti@]49[Ti]9%101[Ti@]54[Ti@]28[Ti@@]7%10[Ti@]639\nTi (6h) [Ti]12[In]3[Ti@@]42[In]1[Ti]125[In]6[Ti]783[Ti@@]39[In]4[Ti@@]45[Ti]5283[Ti]167[Ti@]945", + "composition": "In2Ti6", + "cif_symmetrized": "data_Ti3In\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ti3In\n_chemical_formula_sum 'Ti6 In2'\n_cell_volume 145.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.16 0.33 0.25 1.0\n In In1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ti3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3In\n_chemical_formula_sum 'Ti6 In2'\n_cell_volume 145.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.16 0.33 0.25 1.0\n Ti Ti1 1 0.67 0.84 0.25 1.0\n Ti Ti2 1 0.16 0.84 0.25 1.0\n Ti Ti3 1 0.84 0.67 0.75 1.0\n Ti Ti4 1 0.33 0.16 0.75 1.0\n Ti Ti5 1 0.84 0.16 0.75 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 2 3.0 1 60\nTi 2 2.9 1 90 3 125\nTi 1 2.9 4 46 2 180\nTi 4 3.0 5 60 2 -125\nIn 3 3.0 2 59 1 70\nIn 6 3.0 4 59 5 70", + "mbid": "mb-log-kvrh-05109", + "atom_sequences": "Ti Ti Ti Ti Ti Ti In In", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti In In 5.93 5.93 4.79 90 90 120", + "crystal_text_llm": "5.9 5.9 4.8\n90 90 120\nTi\n0.16 0.33 0.25\nTi\n0.67 0.84 0.25\nTi\n0.16 0.84 0.25\nTi\n0.84 0.67 0.75\nTi\n0.33 0.16 0.75\nTi\n0.84 0.16 0.75\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25", + "slices": "Ti Ti Ti Ti Ti Ti In In 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pmmn\nMo (2a) [Ni@@]123[Ni@]45[Ni]678[Ni@]94[Ni@]43[Ni]3%101[Ni@]12[Ni@]56[Ni]251[Ni]163[Mo]37%102[Ni]941[Ni]8563\nNi (2b) [Ni]12345[Mo]678[Ni]9%103[Ni]3%112[Mo]2%121[Ni@@]1%13[Mo]%144([Ni@]6%13[Mo]451[Ni@]79[Ni@@]324)[Ni@@]8%10[Ni@]%11%12%14\nNi (4e) [Mo@@]123[Ni]456[Ni]781[Ni]19%106[Ni]624[Ni@@]24[Ni]%1131[Ni@@]17[Mo@]38[Ni]759[Mo@]62[Ni@@]37[Mo]%104%111", + "composition": "Mo2Ni6", + "cif_symmetrized": "data_Ni3Mo\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.24\n_cell_length_b 5.02\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural Ni3Mo\n_chemical_formula_sum 'Ni6 Mo2'\n_cell_volume 94.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.25 0.84 1.0\n Ni Ni1 2 0.0 0.5 0.34 1.0\n Mo Mo2 2 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Ni3Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.46\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Mo\n_chemical_formula_sum 'Ni6 Mo2'\n_cell_volume 94.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.84 0.0 1.0\n Ni Ni1 1 0.75 0.84 0.5 1.0\n Ni Ni2 1 0.25 0.16 1.0 1.0\n Ni Ni3 1 0.25 0.16 0.5 1.0\n Ni Ni4 1 0.25 0.66 0.75 1.0\n Ni Ni5 1 0.75 0.34 0.25 1.0\n Mo Mo6 1 0.75 0.34 0.75 1.0\n Mo Mo7 1 0.25 0.66 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nNi 2 4.5 1 124\nNi 3 2.5 2 56 1 0\nNi 3 2.6 4 61 2 35\nNi 1 2.6 2 61 4 -35\nMo 6 2.5 5 45 2 89\nMo 5 2.5 6 45 4 -89", + "mbid": "mb-log-kvrh-05111", + "atom_sequences": "Ni Ni Ni Ni Ni Ni Mo Mo", + "atom_sequences_plusplus": "Ni Ni Ni Ni Ni Ni Mo Mo 4.24 4.46 5.02 90 90 90", + "crystal_text_llm": "4.2 4.5 5.0\n90 90 90\nNi\n0.75 0.84 0.00\nNi\n0.75 0.84 0.50\nNi\n0.25 0.16 1.00\nNi\n0.25 0.16 0.50\nNi\n0.25 0.66 0.75\nNi\n0.75 0.34 0.25\nMo\n0.75 0.34 0.75\nMo\n0.25 0.66 0.25", + "slices": "Ni Ni Ni Ni Ni Ni Mo Mo 0 4 o o - 0 4 + o - 0 7 o o o 0 7 + o o 0 2 o + - 0 2 + + - 0 6 o o - 0 6 o + - 0 5 o o o 0 5 o + o 0 1 o o - 0 1 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 3 o + o 1 3 + + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 2 6 - o o 2 6 o o o 2 5 - o + 2 5 o o + 2 4 o - o 2 4 o o o 2 7 o - + 2 7 o o + 2 3 o o o 2 3 o o + 3 5 - o o 3 5 o o o 3 6 - o o 3 6 o o o 3 7 o - o 3 7 o o o 3 4 o - o 3 4 o o o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 7 o o o 5 7 + o o 5 6 o o - 5 6 o o o " + }, + { + "local_env": "R-3\nP (2c) [P][P]([Se])([Se])[Se]\nMg (2c) [Se][Mg][Se].[Se].[Se].[Se].[Se]\nSe (6f) [Mg][Se][P].[Mg]", + "composition": "Mg2P2Se6", + "cif_symmetrized": "data_MgPSe3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.46\n_cell_length_b 6.46\n_cell_length_c 22.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgPSe3\n_chemical_formula_sum 'Mg6 P6 Se18'\n_cell_volume 810.2\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.0 0.17 1.0\n P P1 6 0.0 0.0 0.45 1.0\n Se Se2 18 0.0 0.67 0.58 1.0\n", + "cif_p1": "data_MgPSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35\n_cell_length_b 8.35\n_cell_length_c 8.35\n_cell_angle_alpha 45.48\n_cell_angle_beta 45.48\n_cell_angle_gamma 45.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPSe3\n_chemical_formula_sum 'Mg2 P2 Se6'\n_cell_volume 270.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.17 0.17 1.0\n Mg Mg1 1 0.83 0.83 0.83 1.0\n P P2 1 0.45 0.45 0.45 1.0\n P P3 1 0.55 0.55 0.55 1.0\n Se Se4 1 0.42 0.75 0.09 1.0\n Se Se5 1 0.09 0.42 0.75 1.0\n Se Se6 1 0.75 0.09 0.42 1.0\n Se Se7 1 0.58 0.25 0.91 1.0\n Se Se8 1 0.91 0.58 0.25 1.0\n Se Se9 1 0.25 0.91 0.58 1.0\n", + "zmatrix": "Mg\nMg 1 14.9\nP 1 6.3 2 0\nP 3 2.2 2 0 1 -90\nSe 3 2.2 4 106 1 144\nSe 3 2.2 4 106 5 -120\nSe 3 2.2 4 106 6 -120\nSe 4 2.2 3 106 6 60\nSe 4 2.2 3 106 8 120\nSe 4 2.2 3 106 9 120", + "mbid": "mb-log-kvrh-05113", + "atom_sequences": "Mg Mg P P Se Se Se Se Se Se", + "atom_sequences_plusplus": "Mg Mg P P Se Se Se Se Se Se 8.35 8.35 8.35 45 45 45", + "crystal_text_llm": "8.4 8.4 8.4\n45 45 45\nMg\n0.17 0.17 0.17\nMg\n0.83 0.83 0.83\nP\n0.45 0.45 0.45\nP\n0.55 0.55 0.55\nSe\n0.42 0.75 0.09\nSe\n0.09 0.42 0.75\nSe\n0.75 0.09 0.42\nSe\n0.58 0.25 0.91\nSe\n0.91 0.58 0.25\nSe\n0.25 0.91 0.58", + "slices": "Mg Mg P P Se Se Se Se Se Se 0 6 - o o 0 9 o - o 0 8 - o o 0 4 o - o 0 5 o o - 0 7 o o - 1 4 o o + 1 8 o o + 1 7 o + o 1 5 + o o 1 6 o + o 1 9 + o o 2 5 o o o 2 6 o o o 2 4 o o o 2 3 o o o 3 7 o o o 3 9 o o o 3 8 o o o " + }, + { + "local_env": "P6_222\nNb (3d) [Si]1[Si][Nb]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6j) [Si]12[Nb@@]34[Nb]562[Nb]271[Si]1[Nb]894[Si]3[Nb@]39[Si]2[Si]5718[Si]63", + "composition": "Nb3Si6", + "cif_symmetrized": "data_NbSi2\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.13\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.5 0.17 1.0\n Si Si1 6 0.16 0.32 0.5 1.0\n", + "cif_p1": "data_NbSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.13\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb6 1 0.0 0.5 0.17 1.0\n Nb Nb7 1 0.5 0.5 0.83 1.0\n Nb Nb8 1 0.5 0.0 0.5 1.0\n Si Si0 1 0.84 0.68 0.5 1.0\n Si Si1 1 0.16 0.84 0.83 1.0\n Si Si2 1 0.68 0.84 0.17 1.0\n Si Si3 1 0.16 0.32 0.5 1.0\n Si Si4 1 0.84 0.16 0.83 1.0\n Si Si5 1 0.32 0.16 0.17 1.0\n", + "zmatrix": "Nb\nNb 1 5.0\nNb 2 3.3 1 65\nSi 2 2.6 3 56 1 -68\nSi 2 2.8 4 105 1 -49\nSi 4 2.6 1 40 3 129\nSi 2 2.6 1 17 3 -45\nSi 3 2.6 2 56 4 99\nSi 7 2.6 3 59 1 3", + "mbid": "mb-log-kvrh-05118", + "atom_sequences": "Nb Nb Nb Si Si Si Si Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Si Si Si Si Si Si 4.82 4.82 6.62 90 90 120", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 120\nNb\n0.00 0.50 0.17\nNb\n0.50 0.50 0.83\nNb\n0.50 0.00 0.50\nSi\n0.84 0.68 0.50\nSi\n0.16 0.84 0.83\nSi\n0.68 0.84 0.17\nSi\n0.16 0.32 0.50\nSi\n0.84 0.16 0.83\nSi\n0.32 0.16 0.17", + "slices": "Nb Nb Nb Si Si Si Si Si Si 0 8 - o o 0 8 o + o 0 8 o o o 0 4 o o - 0 5 - o o 0 5 - - o 0 5 o o o 0 3 - o o 0 7 - o - 0 6 o o o 1 6 o o o 1 8 o o + 1 4 o - o 1 4 o o o 1 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 3 o o o 1 5 o o + 2 4 o - o 2 3 - - o 2 3 o - o 2 3 o o o 2 8 o o o 2 6 o o o 2 6 o - o 2 6 + o o 2 5 o - o 2 7 o o o 3 6 o o o 3 6 + o o 3 6 + + o 3 5 o o o 3 4 + o o 4 7 - + o 4 7 - o o 4 7 o + o 4 8 o + + 5 8 o o o 5 8 o + o 5 8 + + o 5 7 o + - 6 7 - o o 6 8 o o o " + }, + { + "local_env": "R-3c\nTi (4c) [O][Ti]([O])([O])([O])([O])[O]\nO (6e) [Ti]O[Ti].[Ti]#[Ti]", + "composition": "O6Ti4", + "cif_symmetrized": "data_Ti2O3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 14.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural Ti2O3\n_chemical_formula_sum 'Ti12 O18'\n_cell_volume 317.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 12 0.0 0.0 0.15 1.0\n O O1 18 0.0 0.31 0.25 1.0\n", + "cif_p1": "data_Ti2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 55.11\n_cell_angle_beta 55.11\n_cell_angle_gamma 55.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2O3\n_chemical_formula_sum 'Ti4 O6'\n_cell_volume 105.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.35 0.35 0.35 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Ti Ti8 1 0.65 0.65 0.65 1.0\n Ti Ti9 1 0.85 0.85 0.85 1.0\n O O0 1 0.56 0.94 0.25 1.0\n O O1 1 0.25 0.56 0.94 1.0\n O O2 1 0.94 0.25 0.56 1.0\n O O3 1 0.44 0.06 0.75 1.0\n O O4 1 0.75 0.44 0.06 1.0\n O O5 1 0.06 0.75 0.44 1.0\n", + "zmatrix": "Ti\nTi 1 2.7\nTi 1 4.3 2 180\nTi 3 2.7 1 180 2 -90\nO 3 2.0 1 60 4 -64\nO 3 2.0 5 98 1 -49\nO 3 2.0 6 98 5 -99\nO 1 2.0 7 50 6 -68\nO 1 2.0 7 50 5 68\nO 1 2.0 6 50 5 -68", + "mbid": "mb-log-kvrh-05123", + "atom_sequences": "Ti Ti Ti Ti O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti O O O O O O 5.53 5.53 5.53 55 55 55", + "crystal_text_llm": "5.5 5.5 5.5\n55 55 55\nTi\n0.35 0.35 0.35\nTi\n0.15 0.15 0.15\nTi\n0.65 0.65 0.65\nTi\n0.85 0.85 0.85\nO\n0.56 0.94 0.25\nO\n0.25 0.56 0.94\nO\n0.94 0.25 0.56\nO\n0.44 0.06 0.75\nO\n0.75 0.44 0.06\nO\n0.06 0.75 0.44", + "slices": "Ti Ti Ti Ti O O O O O O 0 6 - o o 0 7 o o o 0 5 o o - 0 9 o o o 0 4 o - o 0 8 o o o 1 9 o - o 1 8 - o o 1 6 - o o 1 7 o o - 1 4 o - o 1 5 o o - 2 5 o o o 2 7 o + o 2 6 o o o 2 8 o o + 2 4 o o o 2 9 + o o 3 8 o o + 3 7 o + o 3 4 o o + 3 9 + o o 3 5 + o o 3 6 o + o " + }, + { + "local_env": "I4/mmm\nHo (1a) [B]1[Co@]23[Co@]41B1[Co@]54[Co@]43B2[Ho]231(B54)B1[Co@]45[Co@]61B3[Co@]16B2[Co@]41[B]5\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34.[B]", + "composition": "B2Co2Ho", + "cif_symmetrized": "data_Ho(CoB)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 9.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(CoB)2\n_chemical_formula_sum 'Ho2 Co4 B4'\n_cell_volume 117.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n B B2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Ho(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 5.29\n_cell_angle_alpha 109.57\n_cell_angle_beta 109.57\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(CoB)2\n_chemical_formula_sum 'Ho1 Co2 B2'\n_cell_volume 58.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n B B3 1 0.35 0.35 0.7 1.0\n B B4 1 0.65 0.65 0.3 1.0\n", + "zmatrix": "Ho\nCo 1 2.9\nCo 2 2.5 1 65\nB 3 2.0 2 51 1 -99\nB 2 2.0 3 51 1 -81", + "mbid": "mb-log-kvrh-05125", + "atom_sequences": "Ho Co Co B B", + "atom_sequences_plusplus": "Ho Co Co B B 3.54 3.54 5.29 109 109 90", + "crystal_text_llm": "3.5 3.5 5.3\n109 109 90\nHo\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.35 0.35 0.70\nB\n0.65 0.65 0.30", + "slices": "Ho Co Co B B 0 4 - - - 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 3 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 1 4 - o o 1 4 o o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "I4/m\nTi (1a) [Te]1[Ti]2[Ti]3[Te][Ti@@]45[Ti]1[Ti]1[Te][Ti@]2([Ti]3[Te][Ti]51)[Ti]4\nTe (4h) [Te][Ti]1[Ti@@]23[Ti@@]41[Te][Ti@]3([Ti]2[Te])[Ti]4([Te])[Te]\nTi (4h) [Ti]1[Ti]23[Te][Ti]45([Te]2)[Ti]3[Ti]1([Te]4)[Te]5.[Ti][Te][Ti]", + "composition": "Te4Ti5", + "cif_symmetrized": "data_Ti5Te4\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 10.22\n_cell_length_b 10.22\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Ti5Te4\n_chemical_formula_sum 'Ti10 Te8'\n_cell_volume 389.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 8 0.12 0.19 0.5 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n Te Te2 8 0.06 0.72 0.0 1.0\n", + "cif_p1": "data_Ti5Te4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 7.46\n_cell_length_c 7.46\n_cell_angle_alpha 86.42\n_cell_angle_beta 75.52\n_cell_angle_gamma 75.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Te4\n_chemical_formula_sum 'Ti5 Te4'\n_cell_volume 194.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.62 0.69 0.06 1.0\n Ti Ti2 1 0.38 0.31 0.94 1.0\n Ti Ti3 1 0.31 0.06 0.31 1.0\n Ti Ti4 1 0.69 0.94 0.69 1.0\n Te Te5 1 0.72 0.34 0.22 1.0\n Te Te6 1 0.28 0.66 0.78 1.0\n Te Te7 1 0.06 0.22 0.66 1.0\n Te Te8 1 0.94 0.78 0.34 1.0\n", + "zmatrix": "Ti\nTi 1 6.3\nTi 2 6.9 1 75\nTi 1 2.9 3 13 2 86\nTi 2 5.2 3 49 4 -180\nTe 4 2.8 2 21 1 138\nTe 5 2.8 3 21 6 73\nTe 3 2.8 4 21 7 83\nTe 2 2.8 5 21 6 -83", + "mbid": "mb-log-kvrh-05128", + "atom_sequences": "Ti Ti Ti Ti Ti Te Te Te Te", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Te Te Te Te 3.73 7.46 7.46 86 75 75", + "crystal_text_llm": "3.7 7.5 7.5\n86 75 75\nTi\n0.00 0.00 0.00\nTi\n0.62 0.69 0.06\nTi\n0.38 0.31 0.94\nTi\n0.31 0.06 0.31\nTi\n0.69 0.94 0.69\nTe\n0.72 0.34 0.22\nTe\n0.28 0.66 0.78\nTe\n0.06 0.22 0.66\nTe\n0.94 0.78 0.34", + "slices": "Ti Ti Ti Ti Ti Te Te Te Te 0 1 - - o 0 1 o - o 0 4 - - - 0 4 o - - 0 8 - - o 0 2 - o - 0 2 o o - 0 5 - o o 0 3 - o o 0 3 o o o 0 6 o - - 0 7 o o - 1 6 o o - 1 6 + o - 1 5 o o o 1 3 o + o 1 8 - o o 1 8 o o o 1 4 o o - 2 7 o o o 2 7 + o o 2 3 o o + 2 5 - o + 2 5 o o + 2 4 o - o 2 6 o o o 3 8 - - o 3 8 o - o 3 5 - o o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 + o o 4 7 o + o 4 7 + + o 4 8 o o o " + }, + { + "local_env": "P6_3/mmc\nSb (2a) [Zr]12[Ni]345[Ni]6781[Ni]19%102[Sb]7[Ni]275([Zr]36)[Zr]4[Ni]342[Zr]9[Ni]%103([Zr]81)[Zr]74\nZr (2c) [Sb]12[Ni]3456[Ni]781[Sb]5[Ni]156[Sb]4[Ni]423[Zr]2371[Ni]168[Sb]7[Ni]853[Ni]3567[Ni]42([Sb]13)[Sb]85\nNi (4f) [Zr]1[Ni@]23[Zr]4[Ni@]56[Sb]3[Ni]3789[Ni@@]1([Zr]7[Ni@]4([Sb]23)[Sb]69)[Zr]58", + "composition": "Ni4Sb2Zr2", + "cif_symmetrized": "data_ZrNi2Sb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZrNi2Sb\n_chemical_formula_sum 'Zr2 Ni4 Sb2'\n_cell_volume 129.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.33 0.67 0.25 1.0\n Ni Ni1 4 0.33 0.67 0.9 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZrNi2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNi2Sb\n_chemical_formula_sum 'Zr2 Ni4 Sb2'\n_cell_volume 129.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.67 0.33 0.75 1.0\n Zr Zr5 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.67 0.33 0.4 1.0\n Ni Ni1 1 0.33 0.67 0.9 1.0\n Ni Ni2 1 0.67 0.33 0.1 1.0\n Ni Ni3 1 0.33 0.67 0.6 1.0\n Sb Sb6 1 0.0 0.0 0.0 1.0\n Sb Sb7 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 4.8\nNi 2 2.8 1 32\nNi 1 2.8 3 118 2 0\nNi 3 2.6 2 62 1 180\nNi 4 2.6 1 62 2 0\nSb 5 2.6 2 74 3 121\nSb 3 2.6 6 55 2 -90", + "mbid": "mb-log-kvrh-05131", + "atom_sequences": "Zr Zr Ni Ni Ni Ni Sb Sb", + "atom_sequences_plusplus": "Zr Zr Ni Ni Ni Ni Sb Sb 4.24 4.24 8.31 90 90 120", + "crystal_text_llm": "4.2 4.2 8.3\n90 90 120\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nNi\n0.67 0.33 0.40\nNi\n0.33 0.67 0.90\nNi\n0.67 0.33 0.10\nNi\n0.33 0.67 0.60\nSb\n0.00 0.00 0.00\nSb\n0.00 0.00 0.50", + "slices": "Zr Zr Ni Ni Ni Ni Sb Sb 0 7 o o o 0 7 + o o 0 7 + + o 0 6 o o + 0 6 + o + 0 6 + + + 0 5 o o o 0 5 o - o 0 5 + o o 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 0 4 o o + 1 4 - o o 1 4 o o o 1 4 o + o 1 2 - o o 1 2 o o o 1 2 o + o 1 6 o + o 1 6 o o o 1 6 + + o 1 7 o + o 1 7 o o o 1 7 + + o 1 3 o o - 1 5 o o o 2 7 o o o 2 7 + o o 2 7 + + o 2 5 o o o 2 5 o - o 2 5 + o o 2 4 o o o 3 4 - o + 3 4 o o + 3 4 o + + 3 6 o + + 3 6 o o + 3 6 + + + 3 5 o o o 4 6 o o o 4 6 + o o 4 6 + + o 5 7 o + o 5 7 o o o 5 7 + + o " + }, + { + "local_env": "P6_3/mmc\nW (2d) [Co]1234[Co]567[Co]891[W]1%1045[Co]45%11[Co@@]%122[Co@@]34[Co@]27[Co@]36[Co@]48[Co@]9%12[Co]154[Co]%10%1123\nCo (6h) [W]12345[Co]678[Co]9%101[W]1%11%124[Co@]43[Co@@]32[W]2%1356[Co]567[Co]7%1489[Co]%1015[Co]1%127[W]%11432[Co]%136%141", + "composition": "Co6W2", + "cif_symmetrized": "data_Co3W\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Co3W\n_chemical_formula_sum 'Co6 W2'\n_cell_volume 92.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 6 0.16 0.32 0.25 1.0\n W W1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Co3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 5.11\n_cell_length_c 5.11\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3W\n_chemical_formula_sum 'Co6 W2'\n_cell_volume 92.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.75 0.16 0.32 1.0\n Co Co1 1 0.75 0.16 0.84 1.0\n Co Co2 1 0.75 0.68 0.84 1.0\n Co Co3 1 0.25 0.84 0.68 1.0\n Co Co4 1 0.25 0.84 0.16 1.0\n Co Co5 1 0.25 0.32 0.16 1.0\n W W6 1 0.75 0.67 0.33 1.0\n W W7 1 0.25 0.33 0.67 1.0\n", + "zmatrix": "Co\nCo 1 2.6\nCo 2 2.6 1 60\nCo 3 2.5 1 90 2 -125\nCo 4 2.6 3 120 1 -55\nCo 1 2.5 5 31 4 90\nW 5 2.5 6 59 4 70\nW 2 2.5 3 59 1 -70", + "mbid": "mb-log-kvrh-05135", + "atom_sequences": "Co Co Co Co Co Co W W", + "atom_sequences_plusplus": "Co Co Co Co Co Co W W 4.09 5.11 5.11 120 90 90", + "crystal_text_llm": "4.1 5.1 5.1\n120 90 90\nCo\n0.75 0.16 0.32\nCo\n0.75 0.16 0.84\nCo\n0.75 0.68 0.84\nCo\n0.25 0.84 0.68\nCo\n0.25 0.84 0.16\nCo\n0.25 0.32 0.16\nW\n0.75 0.67 0.33\nW\n0.25 0.33 0.67", + "slices": "Co Co Co Co Co Co W W 0 4 o - o 0 4 + - o 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o o o 0 6 o - o 0 6 o o o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 5 o o + 1 5 + o + 1 6 o - o 1 6 o o + 1 2 o - o 1 2 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 + o o 2 4 o o + 2 4 + o + 2 6 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + + 3 7 o o o 3 7 o + o 3 4 o o o 3 4 o o + 4 6 - o o 4 6 o o o 4 7 o o - 4 7 o + o 4 5 o o o 4 5 o + o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "I-42m\nSb (1a) [Se][Sb]([Se])[Se].[Se]\nCu (1b) [Se][Cu]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Cu].[Sb]", + "composition": "Cu3SbSe4", + "cif_symmetrized": "data_Cu3SbSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 11.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu3SbSe4\n_chemical_formula_sum 'Cu6 Sb2 Se8'\n_cell_volume 372.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n Se Se3 8 0.23 0.77 0.37 1.0\n", + "cif_p1": "data_Cu3SbSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 6.98\n_cell_angle_alpha 114.2\n_cell_angle_beta 114.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbSe4\n_chemical_formula_sum 'Cu3 Sb1 Se4'\n_cell_volume 186.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75 0.25 0.5 1.0\n Cu Cu1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sb Sb7 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.13 0.13 0.73 1.0\n Se Se4 1 0.6 0.6 0.73 1.0\n Se Se5 1 0.87 0.4 0.27 1.0\n Se Se6 1 0.4 0.87 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 4.0\nCu 2 4.0 1 60\nSb 1 4.0 3 60 2 -71\nSe 4 4.6 1 64 3 -74\nSe 3 2.4 1 33 5 66\nSe 1 2.4 2 34 6 -123\nSe 3 2.4 2 34 7 117", + "mbid": "mb-log-kvrh-05136", + "atom_sequences": "Cu Cu Cu Sb Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu Cu Sb Se Se Se Se 5.72 5.72 6.98 114 114 90", + "crystal_text_llm": "5.7 5.7 7.0\n114 114 89\nCu\n0.75 0.25 0.50\nCu\n0.50 0.50 0.00\nCu\n0.25 0.75 0.50\nSb\n0.00 0.00 0.00\nSe\n0.13 0.13 0.73\nSe\n0.60 0.60 0.73\nSe\n0.87 0.40 0.27\nSe\n0.40 0.87 0.27", + "slices": "Cu Cu Cu Sb Se Se Se Se 0 7 o - o 0 5 o o o 0 4 + o o 0 6 o o o 1 4 o o - 1 7 o o o 1 6 o o o 1 5 o o - 2 6 - o o 2 4 o + o 2 5 o o o 2 7 o o o 3 5 - - - 3 6 - o o 3 7 o - o 3 4 o o - " + }, + { + "local_env": "Pm-3m\nRh (1a) [Rh@]123[Tb]4567[Tb]89%101[Tb]1%11%123[Tb]3%1324[Rh]2581[Tb]1458[Rh@@]63[Tb]365[Rh@]%12%13[Tb@]53[Rh@]%10%11[Tb]24([Rh@]791)[Rh@]865\nTb (1b) [Rh]12[Tb@]34[Rh]5[Tb@@]61[Rh@@]17[Tb@]85[Rh@@]53[Tb]39%101[Rh@@]14[Tb@@]42[Rh@@]63[Tb@@]27[Rh@@]94[Tb@]51[Rh@]8%102", + "composition": "RhTb", + "cif_symmetrized": "data_TbRh\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbRh\n_chemical_formula_sum 'Tb1 Rh1'\n_cell_volume 40.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbRh\n_chemical_formula_sum 'Tb1 Rh1'\n_cell_volume 40.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Tb\nRh 1 3.0", + "mbid": "mb-log-kvrh-05137", + "atom_sequences": "Tb Rh", + "atom_sequences_plusplus": "Tb Rh 3.45 3.45 3.45 90 90 90", + "crystal_text_llm": "3.4 3.4 3.4\n90 90 90\nTb\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Tb Rh 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P2_1/m\nSe (2e) [Hf][Hf]1[Se][Se]1.[Se]\nSe (2e) [Se]1[Se][Hf][Hf]1.[Se]\nSe (2e) [Se][Hf]1([Se])[Se][Hf@]23[Hf@@]([Se]1)([Se]3)[Se][Hf]([Se]2)([Se])[Se]\nHf (2e) [Se][Hf]12([Se])([Se][Se]2)[Se][Se]1.[Se].[Se]", + "composition": "Hf2Se6", + "cif_symmetrized": "data_HfSe3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.45\n_cell_length_b 3.75\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 96.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural HfSe3\n_chemical_formula_sum 'Hf2 Se6'\n_cell_volume 207.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.28 0.75 0.65 1.0\n Se Se1 2 0.09 0.25 0.81 1.0\n Se Se2 2 0.24 0.25 0.45 1.0\n Se Se3 2 0.47 0.75 0.19 1.0\n", + "cif_p1": "data_HfSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 5.45\n_cell_length_c 10.2\n_cell_angle_alpha 83.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSe3\n_chemical_formula_sum 'Hf2 Se6'\n_cell_volume 207.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.25 0.72 0.65 1.0\n Hf Hf7 1 0.75 0.28 0.35 1.0\n Se Se0 1 0.25 0.09 0.19 1.0\n Se Se1 1 0.75 0.91 0.81 1.0\n Se Se2 1 0.75 0.76 0.45 1.0\n Se Se3 1 0.25 0.24 0.55 1.0\n Se Se4 1 0.75 0.47 0.81 1.0\n Se Se5 1 0.25 0.53 0.19 1.0\n", + "zmatrix": "Hf\nHf 1 4.4\nSe 2 2.7 1 112\nSe 1 2.7 2 112 3 180\nSe 1 2.7 2 39 4 56\nSe 2 2.7 1 39 5 180\nSe 4 2.4 1 64 6 -19\nSe 3 2.4 2 64 5 19", + "mbid": "mb-log-kvrh-05143", + "atom_sequences": "Hf Hf Se Se Se Se Se Se", + "atom_sequences_plusplus": "Hf Hf Se Se Se Se Se Se 3.75 5.45 10.2 83 90 90", + "crystal_text_llm": "3.7 5.4 10.2\n83 90 90\nHf\n0.25 0.72 0.65\nHf\n0.75 0.28 0.35\nSe\n0.25 0.09 0.19\nSe\n0.75 0.91 0.81\nSe\n0.75 0.76 0.45\nSe\n0.25 0.24 0.55\nSe\n0.75 0.47 0.81\nSe\n0.25 0.53 0.19", + "slices": "Hf Hf Se Se Se Se Se Se 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 3 - o o 0 3 o o o 0 5 o o o 0 5 o + o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o - o 1 4 o o o 2 7 o o o 3 6 o o o 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o " + }, + { + "local_env": "Immm\nV (1a) [Ni]1234[V]567[Ni@]83[Ni@]39[Ni@@]%102[Ni]2%111[V]1%1245[V]43%10[Ni@]3%11[Ni@@]62[Ni@@]27[Ni]891[Ni]%12432\nNi (2i) [Ni@]123[V@]45[V@@]63[Ni]378[V@@]92[V@@]21[Ni]1%105[Ni]5%114[Ni]467[Ni]68%105[Ni]521[Ni]396[V@]%1145", + "composition": "Ni2V", + "cif_symmetrized": "data_VNi2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.52\n_cell_length_b 3.58\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural VNi2\n_chemical_formula_sum 'V2 Ni4'\n_cell_volume 68.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_VNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.52\n_cell_length_b 3.58\n_cell_length_c 4.38\n_cell_angle_alpha 114.08\n_cell_angle_beta 106.72\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VNi2\n_chemical_formula_sum 'V1 Ni2'\n_cell_volume 34.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.67 0.34 1.0\n Ni Ni2 1 0.33 0.33 0.66 1.0\n", + "zmatrix": "V\nNi 1 2.5\nNi 2 2.5 1 60", + "mbid": "mb-log-kvrh-05149", + "atom_sequences": "V Ni Ni", + "atom_sequences_plusplus": "V Ni Ni 2.52 3.58 4.38 114 106 90", + "crystal_text_llm": "2.5 3.6 4.4\n114 106 89\nV\n0.00 0.00 0.00\nNi\n0.67 0.67 0.34\nNi\n0.33 0.33 0.66", + "slices": "V Ni Ni 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 1 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 2 2 + o o " + }, + { + "local_env": "I4_1/amd\nCe (2a) [Si]1[Si][Si]2[Ce@@]34[Si]1[Si][Si][Si]4[Si][Si][Si]3[Si][Si]2\nSi (4e) [Ce][Si]1[Ce]2[Si@]34[Si]1([Ce])([Ce])[Si]1[Ce@@]23[Ce]41", + "composition": "Ce2Si4", + "cif_symmetrized": "data_CeSi2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 14.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural CeSi2\n_chemical_formula_sum 'Ce4 Si8'\n_cell_volume 237.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.0 0.0 1.0\n Si Si1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_CeSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 7.64\n_cell_angle_alpha 105.53\n_cell_angle_beta 105.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSi2\n_chemical_formula_sum 'Ce2 Si4'\n_cell_volume 118.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.25 0.75 0.5 1.0\n Ce Ce1 1 0.0 0.0 0.0 1.0\n Si Si2 1 0.67 0.17 0.33 1.0\n Si Si3 1 0.58 0.58 0.17 1.0\n Si Si4 1 0.83 0.33 0.67 1.0\n Si Si5 1 0.42 0.42 0.83 1.0\n", + "zmatrix": "Ce\nCe 1 4.1\nSi 2 3.1 1 49\nSi 3 2.4 1 68 2 69\nSi 3 2.4 1 68 4 138\nSi 5 2.4 1 68 3 -138", + "mbid": "mb-log-kvrh-05151", + "atom_sequences": "Ce Ce Si Si Si Si", + "atom_sequences_plusplus": "Ce Ce Si Si Si Si 4.09 4.09 7.64 105 105 90", + "crystal_text_llm": "4.1 4.1 7.6\n105 105 90\nCe\n0.25 0.75 0.50\nCe\n0.00 0.00 0.00\nSi\n0.67 0.17 0.33\nSi\n0.58 0.58 0.17\nSi\n0.83 0.33 0.67\nSi\n0.42 0.42 0.83", + "slices": "Ce Ce Si Si Si Si 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 5 o o o 0 5 o + o 1 4 - - - 1 4 - o - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - - - 1 5 - o - 1 5 o - - 1 5 o o - 1 2 - o o 1 2 o o o 2 3 o - o 2 3 o o o 2 4 o o o 3 5 o o - 4 5 o o o 4 5 + o o " + }, + { + "local_env": "I4/mmm\nAu (1a) [Zr]1234[Au]56[Zr]7892[Au]21[Zr]1%10%113[Zr]3%1282[Au]2891[Zr]1945[Zr]4672[Au]29[Zr]5%1181[Au]%103[Zr]%12425\nZr (2e) [Au]12[Zr@@]34[Au]5[Zr]6781[Au]1[Zr@@]95[Zr@@]53[Zr@]34[Zr@]42[Au]6[Zr@@]21[Zr]795[Zr]8342", + "composition": "AuZr2", + "cif_symmetrized": "data_Zr2Au\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Zr2Au\n_chemical_formula_sum 'Zr4 Au2'\n_cell_volume 128.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.34 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 6.33\n_cell_angle_alpha 105.16\n_cell_angle_beta 105.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Au\n_chemical_formula_sum 'Zr2 Au1'\n_cell_volume 64.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.66 0.66 0.32 1.0\n Zr Zr1 1 0.34 0.34 0.68 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.1\nAu 1 3.0 2 81", + "mbid": "mb-log-kvrh-05157", + "atom_sequences": "Zr Zr Au", + "atom_sequences_plusplus": "Zr Zr Au 3.31 3.31 6.33 105 105 90", + "crystal_text_llm": "3.3 3.3 6.3\n105 105 90\nZr\n0.66 0.66 0.32\nZr\n0.34 0.34 0.68\nAu\n0.00 0.00 0.00", + "slices": "Zr Zr Au 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 o + o 0 0 + o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R3m\nO (1a) [OH]\nO (1a) [OH]\nH (1a) [O].[OH]\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]", + "composition": "CrHO2", + "cif_symmetrized": "data_CrHO2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 13.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr3 H3 O6'\n_cell_volume 109.19\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.0 1.0 1.0\n H H1 3 0.0 0.0 0.49 1.0\n O O2 3 0.0 0.0 0.41 1.0\n O O3 3 0.0 0.0 0.59 1.0\n", + "cif_p1": "data_CrHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 36.93\n_cell_angle_beta 36.93\n_cell_angle_gamma 36.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr1 H1 O2'\n_cell_volume 36.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr3 1 0.0 0.0 0.0 1.0\n H H0 1 0.51 0.51 0.51 1.0\n O O1 1 0.41 0.41 0.41 1.0\n O O2 1 0.59 0.59 0.59 1.0\n", + "zmatrix": "Cr\nH 1 6.9\nO 2 1.4 1 0\nO 2 1.1 3 180 1 90", + "mbid": "mb-log-kvrh-05162", + "atom_sequences": "Cr H O O", + "atom_sequences_plusplus": "Cr H O O 4.83 4.83 4.83 36 36 36", + "crystal_text_llm": "4.8 4.8 4.8\n36 36 36\nCr\n0.00 0.00 0.00\nH\n0.51 0.51 0.51\nO\n0.41 0.41 0.41\nO\n0.59 0.59 0.59", + "slices": "Cr H O O 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o o o " + }, + { + "local_env": "I-42m\nSb (1a) [S][Sb]([S])[S].[S]\nCu (1b) [S][Cu]([S])([S])[S]\nCu (2d) [S][Cu]([S])([S])[S]\nS (4i) [Cu]S([Sb])([Cu])[Cu]", + "composition": "Cu3S4Sb", + "cif_symmetrized": "data_Cu3SbS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu3SbS4\n_chemical_formula_sum 'Cu6 Sb2 S8'\n_cell_volume 317.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n S S3 8 0.24 0.76 0.37 1.0\n", + "cif_p1": "data_Cu3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.63\n_cell_angle_alpha 114.12\n_cell_angle_beta 114.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbS4\n_chemical_formula_sum 'Cu3 Sb1 S4'\n_cell_volume 158.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.75 0.25 0.5 1.0\n Cu Cu5 1 0.25 0.75 0.5 1.0\n Cu Cu6 1 0.5 0.5 0.0 1.0\n Sb Sb7 1 0.0 0.0 0.0 1.0\n S S0 1 0.13 0.13 0.74 1.0\n S S1 1 0.4 0.87 0.26 1.0\n S S2 1 0.87 0.4 0.26 1.0\n S S3 1 0.6 0.6 0.74 1.0\n", + "zmatrix": "Cu\nCu 1 3.8\nCu 2 3.8 1 60\nSb 2 3.8 1 60 3 71\nS 4 4.4 1 64 2 -74\nS 2 2.3 3 34 1 140\nS 1 2.3 3 34 6 -119\nS 1 2.3 2 34 5 -67", + "mbid": "mb-log-kvrh-05163", + "atom_sequences": "Cu Cu Cu Sb S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Sb S S S S 5.42 5.42 6.63 114 114 90", + "crystal_text_llm": "5.4 5.4 6.6\n114 114 89\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nCu\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nS\n0.13 0.13 0.74\nS\n0.40 0.87 0.26\nS\n0.87 0.40 0.26\nS\n0.60 0.60 0.74", + "slices": "Cu Cu Cu Sb S S S S 0 5 o - o 0 7 o o o 0 4 + o o 0 6 o o o 1 6 - o o 1 4 o + o 1 7 o o o 1 5 o o o 2 4 o o - 2 5 o o o 2 6 o o o 2 7 o o - 3 7 - - - 3 6 - o o 3 5 o - o 3 4 o o - " + }, + { + "local_env": "P4/nmm\nO (2a) [Bi]1O[Bi]2O[Bi]O[Bi](O1)O2\nCu (2b) [Cu][Se][Cu]1[Se][Cu][Cu]21[Se][Cu][Se]2\nSe (2c) [Cu]1[Cu]2[Cu][Cu]1[Se]2.[Bi].[Bi].[Bi].[Bi]\nBi (2c) [O][Bi]([O])[O].[O].[Se].[Se].[Se].[Se]", + "composition": "Bi2Cu2O2Se2", + "cif_symmetrized": "data_CuBiSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CuBiSeO\n_chemical_formula_sum 'Cu2 Bi2 Se2 O2'\n_cell_volume 141.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.5 1.0\n Bi Bi1 2 0.0 0.5 0.86 1.0\n Se Se2 2 0.0 0.5 0.33 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CuBiSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBiSeO\n_chemical_formula_sum 'Cu2 Bi2 Se2 O2'\n_cell_volume 141.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Bi Bi6 1 0.75 0.75 0.86 1.0\n Bi Bi7 1 0.25 0.25 0.14 1.0\n Se Se4 1 0.25 0.25 0.67 1.0\n Se Se5 1 0.75 0.75 0.33 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nBi 1 3.8 2 69\nBi 1 3.8 2 69 3 180\nSe 1 2.5 2 56 3 65\nSe 1 2.5 2 56 4 65\nO 4 2.3 6 77 2 108\nO 4 2.3 7 73 6 -80", + "mbid": "mb-log-kvrh-05169", + "atom_sequences": "Cu Cu Bi Bi Se Se O O", + "atom_sequences_plusplus": "Cu Cu Bi Bi Se Se O O 3.95 3.95 9.07 90 90 90", + "crystal_text_llm": "3.9 3.9 9.1\n90 90 90\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nBi\n0.75 0.75 0.86\nBi\n0.25 0.25 0.14\nSe\n0.25 0.25 0.67\nSe\n0.75 0.75 0.33\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "Cu Cu Bi Bi Se Se O O 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 4 o o o 0 4 + o o 0 5 o - o 0 5 o o o 1 5 - o o 1 5 o o o 1 4 o o o 1 4 o + o 2 6 o o + 2 6 + o + 2 7 o o + 2 7 o + + 3 7 - o o 3 7 o o o 3 6 o - o 3 6 o o o 6 7 - o o 6 7 - + o 6 7 o o o 6 7 o + o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) [Sb]1[Ti]2[Sb][Ti]341([Sb]2)[Sb][Ti]([Sb]3)[Sb]4\nSb (2c) [Ti][Ti][Sb]1[Ti][Ti]1.[Ti][Ti]", + "composition": "Sb2Ti2", + "cif_symmetrized": "data_TiSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiSb\n_chemical_formula_sum 'Ti2 Sb2'\n_cell_volume 88.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSb\n_chemical_formula_sum 'Ti2 Sb2'\n_cell_volume 88.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nSb 1 2.8 2 56\nSb 2 2.8 3 88 1 134", + "mbid": "mb-log-kvrh-05200", + "atom_sequences": "Ti Ti Sb Sb", + "atom_sequences_plusplus": "Ti Ti Sb Sb 4.06 4.06 6.23 90 90 120", + "crystal_text_llm": "4.1 4.1 6.2\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Ti Ti Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pmmn\nNb (2a) [Ni@@]123[Ni@]45[Ni]678[Ni@]94[Ni@]43[Ni]3%101[Ni@]12[Ni@]56[Ni]251[Ni]163[Nb]37%102[Ni]941[Ni]8563\nNi (2b) [Nb]1234[Ni@]56[Nb]7892[Ni@@]21[Ni]1%104[Ni]4%11%129[Ni]972[Ni@@]28[Nb]786[Ni@@]35[Nb]3147[Ni]%10%119[Ni]%12283\nNi (4e) [Ni]1234[Ni]567[Nb@@]83[Ni]392[Ni]2%1045[Ni]451[Nb]1%117[Ni@]76[Ni]68%10[Ni]892[Nb]235[Ni@]41[Nb]%117682", + "composition": "Nb2Ni6", + "cif_symmetrized": "data_NbNi3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.26\n_cell_length_b 5.11\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural NbNi3\n_chemical_formula_sum 'Nb2 Ni6'\n_cell_volume 99.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.35 1.0\n Ni Ni1 4 0.0 0.25 0.84 1.0\n Ni Ni2 2 0.0 0.5 0.32 1.0\n", + "cif_p1": "data_NbNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.58\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNi3\n_chemical_formula_sum 'Nb2 Ni6'\n_cell_volume 99.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.35 0.75 1.0\n Nb Nb1 1 0.25 0.65 0.25 1.0\n Ni Ni2 1 0.75 0.84 1.0 1.0\n Ni Ni3 1 0.75 0.84 0.5 1.0\n Ni Ni4 1 0.25 0.16 0.0 1.0\n Ni Ni5 1 0.25 0.16 0.5 1.0\n Ni Ni6 1 0.25 0.68 0.75 1.0\n Ni Ni7 1 0.75 0.32 0.25 1.0\n", + "zmatrix": "Nb\nNb 1 3.6\nNi 1 2.6 2 91\nNi 3 2.5 1 61 2 -36\nNi 2 2.6 1 91 4 136\nNi 5 2.5 2 61 1 36\nNi 2 2.6 3 30 4 -174\nNi 1 2.6 5 30 6 174", + "mbid": "mb-log-kvrh-05210", + "atom_sequences": "Nb Nb Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Nb Nb Ni Ni Ni Ni Ni Ni 4.26 4.58 5.11 90 90 90", + "crystal_text_llm": "4.3 4.6 5.1\n90 90 90\nNb\n0.75 0.35 0.75\nNb\n0.25 0.65 0.25\nNi\n0.75 0.84 1.00\nNi\n0.75 0.84 0.50\nNi\n0.25 0.16 0.00\nNi\n0.25 0.16 0.50\nNi\n0.25 0.68 0.75\nNi\n0.75 0.32 0.25", + "slices": "Nb Nb Ni Ni Ni Ni Ni Ni 0 5 o o o 0 5 + o o 0 4 o o + 0 4 + o + 0 6 o o o 0 6 + o o 0 7 o o o 0 7 o o + 0 3 o - o 0 3 o o o 0 2 o - o 0 2 o o o 1 7 - o o 1 7 o o o 1 2 - o - 1 2 o o - 1 3 - o o 1 3 o o o 1 4 o o o 1 4 o + o 1 5 o o o 1 5 o + o 1 6 o o - 1 6 o o o 2 6 o o o 2 6 + o o 2 4 o + + 2 4 + + + 2 7 o o + 2 7 o + + 2 3 o o o 2 3 o o + 3 6 o o o 3 6 + o o 3 5 o + o 3 5 + + o 3 7 o o o 3 7 o + o 4 7 - o o 4 7 o o o 4 6 o - - 4 6 o o - 4 5 o o - 4 5 o o o 5 7 - o o 5 7 o o o 5 6 o - o 5 6 o o o " + }, + { + "local_env": "P6_3/mmc\nAs (2a) [Ti]1[Ti]2[Ti]3[Ti]2[As]2[Ti]1[Ti]32\nAs (2d) [Ti]12[Ti]3[Ti@]45[Ti]1[Ti@]12[Ti@]34[As]51\nTi (4f) [As][Ti]([As])([As])([As])([As])[As]", + "composition": "As4Ti4", + "cif_symmetrized": "data_TiAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TiAs\n_chemical_formula_sum 'Ti4 As4'\n_cell_volume 139.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.33 0.67 0.12 1.0\n As As1 2 0.0 0.0 0.0 1.0\n As As2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_TiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAs\n_chemical_formula_sum 'Ti4 As4'\n_cell_volume 139.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.12 1.0\n Ti Ti1 1 0.67 0.33 0.62 1.0\n Ti Ti2 1 0.67 0.33 0.88 1.0\n Ti Ti3 1 0.33 0.67 0.38 1.0\n As As4 1 0.0 0.0 0.0 1.0\n As As5 1 0.0 0.0 0.5 1.0\n As As6 1 0.33 0.67 0.75 1.0\n As As7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ti\nTi 1 6.4\nTi 2 3.2 1 161\nTi 1 3.2 2 19 3 0\nAs 1 2.5 4 124 2 60\nAs 2 2.5 4 46 1 -90\nAs 2 2.7 3 53 6 60\nAs 1 2.7 4 53 6 -60", + "mbid": "mb-log-kvrh-05213", + "atom_sequences": "Ti Ti Ti Ti As As As As", + "atom_sequences_plusplus": "Ti Ti Ti Ti As As As As 3.65 3.65 12.12 90 90 120", + "crystal_text_llm": "3.6 3.6 12.1\n90 90 120\nTi\n0.33 0.67 0.12\nTi\n0.67 0.33 0.62\nTi\n0.67 0.33 0.88\nTi\n0.33 0.67 0.38\nAs\n0.00 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.75\nAs\n0.67 0.33 0.25", + "slices": "Ti Ti Ti Ti As As As As 0 7 - o o 0 7 o o o 0 7 o + o 0 4 o + o 0 4 o o o 0 4 + + o 1 5 o o o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 o - o 1 6 + o o 2 4 o o + 2 4 + o + 2 4 + + + 2 6 o o o 2 6 o - o 2 6 + o o 3 7 - o o 3 7 o o o 3 7 o + o 3 5 o + o 3 5 o o o 3 5 + + o " + }, + { + "local_env": "R3m\nTe (1a) [Ge][Te][Ge].[Ge].[Ge].[Ge].[Ge]\nGe (1a) [Te][Ge]([Te])[Te].[Te].[Te].[Te]", + "composition": "GeTe", + "cif_symmetrized": "data_GeTe\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 10.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural GeTe\n_chemical_formula_sum 'Ge3 Te3'\n_cell_volume 168.79\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 3 0.0 0.0 1.0 1.0\n Te Te1 3 0.0 0.0 0.53 1.0\n", + "cif_p1": "data_GeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 57.83\n_cell_angle_beta 57.83\n_cell_angle_gamma 57.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeTe\n_chemical_formula_sum 'Ge1 Te1'\n_cell_volume 56.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 1.0 1.0 1.0 1.0\n Te Te1 1 0.53 0.53 0.53 1.0\n", + "zmatrix": "Ge\nTe 1 5.1", + "mbid": "mb-log-kvrh-05226", + "atom_sequences": "Ge Te", + "atom_sequences_plusplus": "Ge Te 4.38 4.38 4.38 57 57 57", + "crystal_text_llm": "4.4 4.4 4.4\n57 57 57\nGe\n1.00 1.00 1.00\nTe\n0.53 0.53 0.53", + "slices": "Ge Te 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o " + }, + { + "local_env": "P6/mmm\nDy (1a) [Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1.[Dy][Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Dy@@]45[Dy]678[Ga]1[Dy]17([Ga]26)[Dy@@]3([Dy]48)[Dy]51", + "composition": "DyGa2", + "cif_symmetrized": "data_DyGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural DyGa2\n_chemical_formula_sum 'Dy1 Ga2'\n_cell_volume 63.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_DyGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGa2\n_chemical_formula_sum 'Dy1 Ga2'\n_cell_volume 63.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Dy\nGa 1 3.2\nGa 2 2.4 1 68", + "mbid": "mb-log-kvrh-05231", + "atom_sequences": "Dy Ga Ga", + "atom_sequences_plusplus": "Dy Ga Ga 4.22 4.22 4.11 90 90 120", + "crystal_text_llm": "4.2 4.2 4.1\n90 90 120\nDy\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Dy Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "P-62m\nO (2e) [O][O]\nNa (3f) [O]O[Na].[O].[O].[O].[O]\nNa (3g) [O]O[Na].[O][O].[O].[O]\nO (4h) [O][O]", + "composition": "Na6O6", + "cif_symmetrized": "data_Na2O2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Na2O2\n_chemical_formula_sum 'Na6 O6'\n_cell_volume 153.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.37 0.0 1.0\n Na Na1 3 0.0 0.7 0.5 1.0\n O O2 4 0.33 0.67 0.33 1.0\n O O3 2 0.0 0.0 0.17 1.0\n", + "cif_p1": "data_Na2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2O2\n_chemical_formula_sum 'Na6 O6'\n_cell_volume 153.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.0 0.7 0.5 1.0\n Na Na7 1 0.3 0.3 0.5 1.0\n Na Na8 1 0.7 0.0 0.5 1.0\n Na Na9 1 0.0 0.37 0.0 1.0\n Na Na10 1 0.63 0.63 0.0 1.0\n Na Na11 1 0.37 0.0 0.0 1.0\n O O0 1 0.67 0.33 0.33 1.0\n O O1 1 0.67 0.33 0.67 1.0\n O O2 1 0.33 0.67 0.67 1.0\n O O3 1 0.33 0.67 0.33 1.0\n O O4 1 0.0 0.0 0.83 1.0\n O O5 1 0.0 0.0 0.17 1.0\n", + "zmatrix": "Na\nNa 1 3.8\nNa 2 3.8 1 171\nNa 1 3.1 2 52 3 112\nNa 2 3.1 4 68 1 -104\nNa 3 3.1 2 52 5 -65\nO 2 2.3 3 35 6 -77\nO 7 1.6 2 71 3 -60\nO 2 2.3 1 35 8 6\nO 9 1.6 2 71 1 -60\nO 2 2.4 9 102 8 106\nO 2 2.4 4 50 6 -46", + "mbid": "mb-log-kvrh-05237", + "atom_sequences": "Na Na Na Na Na Na O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na O O O O O O 6.28 6.28 4.51 90 90 120", + "crystal_text_llm": "6.3 6.3 4.5\n90 90 120\nNa\n0.00 0.70 0.50\nNa\n0.30 0.30 0.50\nNa\n0.70 0.00 0.50\nNa\n0.00 0.37 0.00\nNa\n0.63 0.63 0.00\nNa\n0.37 0.00 0.00\nO\n0.67 0.33 0.33\nO\n0.67 0.33 0.67\nO\n0.33 0.67 0.67\nO\n0.33 0.67 0.33\nO\n0.00 0.00 0.83\nO\n0.00 0.00 0.17", + "slices": "Na Na Na Na Na Na O O O O O O 0 6 - o o 0 7 - o o 0 11 o + o 0 10 o + o 0 9 o o o 0 8 o o o 1 11 o o o 1 10 o o o 1 9 o o o 1 8 o o o 1 6 o o o 1 7 o o o 2 9 o - o 2 8 o - o 2 6 o o o 2 7 o o o 2 11 + o o 2 10 + o o 3 7 - o - 3 6 - o o 3 10 o o - 3 11 o o o 3 8 o o - 3 9 o o o 4 8 o o - 4 9 o o o 4 7 o o - 4 6 o o o 4 10 + + - 4 11 + + o 5 10 o o - 5 11 o o o 5 8 o - - 5 9 o - o 5 7 o o - 5 6 o o o 6 7 o o o 8 9 o o o 10 11 o o + " + }, + { + "local_env": "P6/mmm\nSm (1a) [Cd]12[Cd@]34[Sm]5672[Cd@@]21[Sm]184([Cd@]7([Cd]35)[Cd]62)[Cd@]23[Cd]4[Cd@@]58[Sm]6734[Cd@@]1([Cd]26)[Cd]57\nCd (2d) [Cd]12[Sm@]34[Sm]567[Cd]893[Sm@]32[Cd]2%10%11[Sm@]%121[Cd]145[Sm]42%12[Cd]6[Sm]83%10[Cd]79%1114", + "composition": "Cd2Sm", + "cif_symmetrized": "data_SmCd2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SmCd2\n_chemical_formula_sum 'Sm1 Cd2'\n_cell_volume 76.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Cd Cd1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SmCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd2\n_chemical_formula_sum 'Sm1 Cd2'\n_cell_volume 76.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.33 0.67 0.5 1.0\n Cd Cd1 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Sm\nCd 1 3.4\nCd 2 2.9 1 65", + "mbid": "mb-log-kvrh-05255", + "atom_sequences": "Sm Cd Cd", + "atom_sequences_plusplus": "Sm Cd Cd 5.05 5.05 3.48 90 90 120", + "crystal_text_llm": "5.1 5.1 3.5\n90 90 119\nSm\n0.00 0.00 0.00\nCd\n0.33 0.67 0.50\nCd\n0.67 0.33 0.50", + "slices": "Sm Cd Cd 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 - o o 1 2 o o o 1 2 o + o 1 1 o o + 2 2 o o + " + }, + { + "local_env": "P4/nmm\nO (2a) [Y]1O[Y]2O[Y]O[Y](O1)O2\nZn (2b) [Zn]1[As]2[Zn][As]3[Zn]4562[As]1[Zn]4[As]6[Zn]35\nY (2c) [O][Y]([O])([O])[O]\nAs (2c) [Zn]1[Zn]2[Zn]3[Zn]1[As]23.[Y]1[Y][Y][Y]1", + "composition": "As2O2Y2Zn2", + "cif_symmetrized": "data_YZnAsO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural YZnAsO\n_chemical_formula_sum 'Y2 Zn2 As2 O2'\n_cell_volume 141.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.5 0.88 1.0\n Zn Zn1 2 0.0 0.0 0.5 1.0\n As As2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YZnAsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZnAsO\n_chemical_formula_sum 'Y2 Zn2 As2 O2'\n_cell_volume 141.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.75 0.75 0.88 1.0\n Y Y4 1 0.25 0.25 0.12 1.0\n Zn Zn3 1 0.75 0.25 0.5 1.0\n Zn Zn7 1 0.25 0.75 0.5 1.0\n As As2 1 0.75 0.75 0.32 1.0\n As As5 1 0.25 0.25 0.68 1.0\n O O1 1 0.75 0.25 0.0 1.0\n O O6 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Y\nY 1 7.3\nZn 2 3.9 1 21\nZn 3 2.8 1 69 2 0\nAs 3 2.6 4 57 2 63\nAs 4 2.6 3 57 1 -63\nO 2 2.3 5 74 3 -107\nO 2 2.3 7 77 5 77", + "mbid": "mb-log-kvrh-05296", + "atom_sequences": "Y Y Zn Zn As As O O", + "atom_sequences_plusplus": "Y Y Zn Zn As As O O 3.97 3.97 8.96 90 90 90", + "crystal_text_llm": "4.0 4.0 9.0\n90 90 90\nY\n0.75 0.75 0.88\nY\n0.25 0.25 0.12\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nAs\n0.75 0.75 0.32\nAs\n0.25 0.25 0.68\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Y Y Zn Zn As As O O 0 7 o o + 0 7 + o + 0 6 o o + 0 6 o + + 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "Cmmm\nNi (1c) [Sn]12[Sn@]34[Sn]5[Sn@@]61[Ni]1784[Sn@@]42[Sn@@]31[Sn@@]58[Sn@@]674\nSn (2i) [Sn]1[Lu@]23[Sn][Lu@@]41[Sn]1[Ni@]5([Sn]3)[Sn@@]31[Sn]4[Ni@]3([Sn]2)[Sn]5\nLu (2i) [Sn]1[Sn]2[Sn][Sn]1[Lu]1342[Sn]2[Sn@]56[Sn]4[Lu@@]46[Sn]3[Sn@]34[Sn]1[Lu@]253\nSn (2j) [Lu]12[Sn@@]34[Sn@@]51[Sn@@]16[Sn@@]73[Lu@@]34[Sn@]48[Lu@@]92[Lu]251[Sn@@]19[Lu@]34[Lu@]67[Sn@@]821\nSn (2j) [Sn]1[Lu@]23[Sn][Lu@]41[Sn][Ni@]1([Sn]2)[Sn@]25[Sn]3[Ni@@]5([Sn]42)[Sn]1", + "composition": "Lu2NiSn6", + "cif_symmetrized": "data_Lu2NiSn6\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 4.37\n_cell_length_b 22.27\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Lu2NiSn6\n_chemical_formula_sum 'Lu4 Ni2 Sn12'\n_cell_volume 429.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 4 0.0 0.18 0.0 1.0\n Ni Ni1 2 0.0 0.5 0.5 1.0\n Sn Sn2 4 0.0 0.07 0.5 1.0\n Sn Sn3 4 0.0 0.3 0.5 1.0\n Sn Sn4 4 0.0 0.43 0.0 1.0\n", + "cif_p1": "data_Lu2NiSn6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.42\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2NiSn6\n_chemical_formula_sum 'Lu2 Ni1 Sn6'\n_cell_volume 214.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.18 0.0 0.36 1.0\n Lu Lu1 1 0.82 0.0 0.64 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Sn Sn3 1 0.43 0.0 0.86 1.0\n Sn Sn4 1 0.57 0.0 0.14 1.0\n Sn Sn5 1 0.07 0.5 0.14 1.0\n Sn Sn6 1 0.93 0.5 0.86 1.0\n Sn Sn7 1 0.7 0.5 0.41 1.0\n Sn Sn8 1 0.3 0.5 0.59 1.0\n", + "zmatrix": "Lu\nLu 1 3.8\nNi 1 5.1 2 114\nSn 2 3.3 1 103 3 151\nSn 3 2.7 1 36 2 74\nSn 3 2.7 5 70 1 -11\nSn 4 3.1 2 62 1 -126\nSn 1 3.2 2 58 6 2\nSn 8 3.0 2 58 1 75", + "mbid": "mb-log-kvrh-05298", + "atom_sequences": "Lu Lu Ni Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Lu Lu Ni Sn Sn Sn Sn Sn Sn 4.37 4.42 11.35 90 101 90", + "crystal_text_llm": "4.4 4.4 11.3\n90 101 90\nLu\n0.18 0.00 0.36\nLu\n0.82 0.00 0.64\nNi\n0.50 0.50 0.00\nSn\n0.43 0.00 0.86\nSn\n0.57 0.00 0.14\nSn\n0.07 0.50 0.14\nSn\n0.93 0.50 0.86\nSn\n0.70 0.50 0.41\nSn\n0.30 0.50 0.59", + "slices": "Lu Lu Ni Sn Sn Sn Sn Sn Sn 0 5 o - o 0 5 o o o 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 4 - o o 0 4 o o o 0 8 o - o 0 8 o o o 1 8 o - o 1 8 o o o 1 8 + - o 1 8 + o o 1 7 o - o 1 7 o o o 1 3 o o o 1 3 + o o 1 6 o - o 1 6 o o o 2 3 o o - 2 3 o + - 2 6 - o - 2 6 o o - 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 6 - - o 3 6 - o o 3 6 o - o 3 6 o o o 3 4 o o + 3 8 o o o 3 8 o - o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o 4 7 o o o 4 7 o - o 5 6 - o - 5 7 o o o 5 7 - o o 6 8 + o o 6 8 o o o 7 8 o o o 7 8 + o o " + }, + { + "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nZn (2f) [O][Zn]([O])([O])([O])([O])[O]\nO (4g) [Zn]O[W].[O][W]\nO (4g) [Zn]O[W].[Zn]", + "composition": "O8W2Zn2", + "cif_symmetrized": "data_ZnWO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.74\n_cell_length_b 5.81\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn2 W2 O8'\n_cell_volume 138.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.5 0.33 0.75 1.0\n W W1 2 0.0 0.17 0.25 1.0\n O O2 4 0.22 0.11 0.93 1.0\n O O3 4 0.26 0.37 0.4 1.0\n", + "cif_p1": "data_ZnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.04\n_cell_length_c 5.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn2 W2 O8'\n_cell_volume 138.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn8 1 0.5 0.25 0.67 1.0\n Zn Zn9 1 0.5 0.75 0.33 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 0.0 0.75 0.83 1.0\n O O0 1 0.78 0.93 0.11 1.0\n O O1 1 0.22 0.57 0.11 1.0\n O O2 1 0.22 0.07 0.89 1.0\n O O3 1 0.78 0.43 0.89 1.0\n O O4 1 0.74 0.4 0.37 1.0\n O O5 1 0.26 0.1 0.37 1.0\n O O6 1 0.26 0.6 0.63 1.0\n O O7 1 0.74 0.9 0.63 1.0\n", + "zmatrix": "Zn\nZn 1 3.2\nW 2 3.6 1 66\nW 1 3.5 2 67 3 -87\nO 2 2.1 1 138 3 -119\nO 3 2.0 2 28 5 -34\nO 1 2.1 4 75 3 -97\nO 1 2.1 7 104 2 108\nO 2 2.1 1 43 8 87\nO 3 1.8 1 25 9 97\nO 4 1.8 1 28 2 11\nO 2 2.2 11 78 8 -43", + "mbid": "mb-log-kvrh-05333", + "atom_sequences": "Zn Zn W W O O O O O O O O", + "atom_sequences_plusplus": "Zn Zn W W O O O O O O O O 4.74 5.04 5.81 90 90 88", + "crystal_text_llm": "4.7 5.0 5.8\n90 90 88\nZn\n0.50 0.25 0.67\nZn\n0.50 0.75 0.33\nW\n0.00 0.25 0.17\nW\n0.00 0.75 0.83\nO\n0.78 0.93 0.11\nO\n0.22 0.57 0.11\nO\n0.22 0.07 0.89\nO\n0.78 0.43 0.89\nO\n0.74 0.40 0.37\nO\n0.26 0.10 0.37\nO\n0.26 0.60 0.63\nO\n0.74 0.90 0.63", + "slices": "Zn Zn W W O O O O O O O O 0 9 o o o 0 6 o o o 0 10 o o o 0 11 o - o 0 8 o o o 0 7 o o o 1 5 o o o 1 10 o o o 1 9 o + o 1 8 o o o 1 4 o o o 1 11 o o o 2 4 - - o 2 7 - o - 2 8 - o o 2 6 o o - 2 9 o o o 2 5 o o o 3 7 - o o 3 11 - o o 3 4 - o + 3 10 o o o 3 5 o o + 3 6 o + o " + }, + { + "local_env": "P2_1/c\nTc (4e) [O][Tc]([O])([O])([O])([O])[O]\nO (4e) [O][Tc]O[Tc].O=[Tc]\nO (4e) [Tc][Tc]O[Tc]([O])[O]", + "composition": "O8Tc4", + "cif_symmetrized": "data_TcO2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.53\n_cell_length_b 4.81\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural TcO2\n_chemical_formula_sum 'Tc4 O8'\n_cell_volume 131.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 4 0.27 0.0 0.28 1.0\n O O1 4 0.11 0.19 0.91 1.0\n O O2 4 0.39 0.71 0.12 1.0\n", + "cif_p1": "data_TcO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 5.53\n_cell_length_c 5.59\n_cell_angle_alpha 118.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcO2\n_chemical_formula_sum 'Tc4 O8'\n_cell_volume 131.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.5 0.27 0.78 1.0\n Tc Tc1 1 0.0 0.73 0.72 1.0\n Tc Tc2 1 0.5 0.73 0.22 1.0\n Tc Tc3 1 1.0 0.27 0.28 1.0\n O O4 1 0.21 0.39 0.62 1.0\n O O5 1 0.19 0.89 0.09 1.0\n O O6 1 0.81 0.11 0.91 1.0\n O O7 1 0.69 0.11 0.41 1.0\n O O8 1 0.31 0.89 0.59 1.0\n O O9 1 0.29 0.39 0.12 1.0\n O O10 1 0.71 0.61 0.88 1.0\n O O11 1 0.79 0.61 0.38 1.0\n", + "zmatrix": "Tc\nTc 1 3.7\nTc 2 3.7 1 84\nTc 1 3.7 3 48 2 -180\nO 1 2.0 2 21 3 -74\nO 3 2.0 2 88 5 143\nO 1 2.0 5 175 4 -63\nO 1 2.0 4 25 5 83\nO 3 2.0 2 25 6 93\nO 3 2.0 9 87 5 27\nO 1 2.0 5 89 8 87\nO 3 2.0 4 21 9 49", + "mbid": "mb-log-kvrh-05336", + "atom_sequences": "Tc Tc Tc Tc O O O O O O O O", + "atom_sequences_plusplus": "Tc Tc Tc Tc O O O O O O O O 4.81 5.53 5.59 118 90 90", + "crystal_text_llm": "4.8 5.5 5.6\n118 90 90\nTc\n0.50 0.27 0.78\nTc\n0.00 0.73 0.72\nTc\n0.50 0.73 0.22\nTc\n1.00 0.27 0.28\nO\n0.21 0.39 0.62\nO\n0.19 0.89 0.09\nO\n0.81 0.11 0.91\nO\n0.69 0.11 0.41\nO\n0.31 0.89 0.59\nO\n0.29 0.39 0.12\nO\n0.71 0.61 0.88\nO\n0.79 0.61 0.38", + "slices": "Tc Tc Tc Tc O O O O O O O O 0 8 o - o 0 4 o o o 0 9 o o + 0 7 o o o 0 6 o o o 0 10 o o o 1 11 - o o 1 10 - o o 1 6 - + o 1 4 o o o 1 8 o o o 1 5 o o + 2 9 o o o 2 5 o o o 2 8 o o o 2 10 o o - 2 11 o o o 2 7 o + o 3 6 o o - 3 7 o o o 3 11 o o o 3 5 + - o 3 9 + o o 3 4 + o o " + }, + { + "local_env": "Pnma\nPd (4c) [Pd]12[Pd@]34[Pd@]56[Sn@]73[Pd@]32[Sn@@]28[Pd@@]91[Sn@]14[Pd]4%106[Sn]9[Pd@@]68[Pd]3[Sn@@]54[Pd]721%106\nPd (4c) [Pd]12[Pd]3456[Sn@@]71[Pd]183[Sn@]34[Pd@]45[Sn@@]52[Pd]2964[Sn@]46[Pd@@]71[Pd]1796[Pd@@]54[Sn@]27[Pd@@]831\nSn (4c) [Pd]12[Pd]3[Pd]456[Pd@@]72[Pd]289[Pd@@]%101[Pd]1%113[Pd@@]2%10[Pd]6%11([Pd@]478)[Sn@]591", + "composition": "Pd8Sn4", + "cif_symmetrized": "data_SnPd2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.73\n_cell_length_b 4.33\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SnPd2\n_chemical_formula_sum 'Sn4 Pd8'\n_cell_volume 208.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.2 0.25 0.11 1.0\n Pd Pd1 4 0.05 0.25 0.78 1.0\n Pd Pd2 4 0.17 0.25 0.43 1.0\n", + "cif_p1": "data_SnPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 5.73\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPd2\n_chemical_formula_sum 'Sn4 Pd8'\n_cell_volume 208.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.75 0.8 0.11 1.0\n Sn Sn1 1 0.75 0.3 0.39 1.0\n Sn Sn2 1 0.25 0.2 0.89 1.0\n Sn Sn3 1 0.25 0.7 0.61 1.0\n Pd Pd4 1 0.75 0.45 0.72 1.0\n Pd Pd5 1 0.75 0.95 0.78 1.0\n Pd Pd6 1 0.25 0.55 0.28 1.0\n Pd Pd7 1 0.25 0.05 0.22 1.0\n Pd Pd8 1 0.75 0.33 0.07 1.0\n Pd Pd9 1 0.75 0.83 0.43 1.0\n Pd Pd10 1 0.25 0.67 0.93 1.0\n Pd Pd11 1 0.25 0.17 0.57 1.0\n", + "zmatrix": "Sn\nSn 1 3.7\nSn 2 4.8 1 131\nSn 2 3.6 3 51 1 0\nPd 4 2.7 2 51 3 49\nPd 5 2.9 4 64 3 -120\nPd 2 2.7 4 51 1 -49\nPd 7 2.9 2 64 1 120\nPd 1 2.7 2 47 8 -46\nPd 4 2.7 1 29 7 156\nPd 3 2.7 4 47 6 46\nPd 2 2.7 3 29 5 -156", + "mbid": "mb-log-kvrh-05345", + "atom_sequences": "Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd 4.33 5.73 8.39 90 90 90", + "crystal_text_llm": "4.3 5.7 8.4\n90 90 90\nSn\n0.75 0.80 0.11\nSn\n0.75 0.30 0.39\nSn\n0.25 0.20 0.89\nSn\n0.25 0.70 0.61\nPd\n0.75 0.45 0.72\nPd\n0.75 0.95 0.78\nPd\n0.25 0.55 0.28\nPd\n0.25 0.05 0.22\nPd\n0.75 0.33 0.07\nPd\n0.75 0.83 0.43\nPd\n0.25 0.67 0.93\nPd\n0.25 0.17 0.57", + "slices": "Sn Sn Sn Sn Pd Pd Pd Pd Pd Pd Pd Pd 0 10 o o - 0 10 + o - 0 6 o o o 0 6 + o o 0 7 o + o 0 7 + + o 0 8 o o o 0 8 o + o 0 5 o o - 0 9 o o o 1 7 o o o 1 7 + o o 1 11 o o o 1 11 + o o 1 6 o o o 1 6 + o o 1 9 o - o 1 9 o o o 1 8 o o o 1 4 o o o 2 5 - - o 2 5 o - o 2 4 - o o 2 4 o o o 2 8 - o + 2 8 o o + 2 11 o o o 2 7 o o + 2 10 o - o 2 10 o o o 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 5 - o o 3 5 o o o 3 11 o o o 3 11 o + o 3 6 o o o 3 10 o o o 4 11 o o o 4 11 + o o 4 10 o o o 4 10 + o o 4 8 o o + 4 5 o - o 4 5 o o o 4 9 o o o 5 10 o o o 5 10 + o o 5 11 o + o 5 11 + + o 5 9 o o o 5 8 o + + 6 8 - o o 6 8 o o o 6 9 - o o 6 9 o o o 6 7 o o o 6 7 o + o 6 11 o o o 6 10 o o - 7 9 - - o 7 9 o - o 7 8 - o o 7 8 o o o 7 10 o - - 7 11 o o o 8 10 o o - 8 10 + o - 9 11 o + o 9 11 + + o " + }, + { + "local_env": "Pa-3\nRh (4a) [Te][Rh]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Rh][Te][Rh].[Rh].[Te]", + "composition": "Rh4Te8", + "cif_symmetrized": "data_Te2Rh\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural Te2Rh\n_chemical_formula_sum 'Te8 Rh4'\n_cell_volume 279.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 8 0.13 0.63 0.87 1.0\n Rh Rh1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Rh\n_chemical_formula_sum 'Te8 Rh4'\n_cell_volume 279.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.13 0.87 0.37 1.0\n Te Te1 1 0.87 0.37 0.13 1.0\n Te Te2 1 0.37 0.13 0.87 1.0\n Te Te3 1 0.63 0.63 0.63 1.0\n Te Te4 1 0.87 0.13 0.63 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.63 0.87 0.13 1.0\n Te Te7 1 0.37 0.37 0.37 1.0\n Rh Rh8 1 0.5 0.5 0.0 1.0\n Rh Rh9 1 0.5 0.0 0.5 1.0\n Rh Rh10 1 0.0 0.5 0.5 1.0\n Rh Rh11 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 6.0\nTe 2 6.0 1 60\nTe 2 4.0 3 41 1 49\nTe 2 3.6 3 34 4 101\nTe 1 3.6 3 34 4 -101\nTe 4 3.6 2 56 1 -41\nTe 4 3.0 1 60 2 -49\nRh 2 2.7 8 48 7 -53\nRh 3 2.7 8 48 5 -53\nRh 1 2.7 8 48 6 -53\nRh 8 4.2 9 82 10 -76", + "mbid": "mb-log-kvrh-05350", + "atom_sequences": "Te Te Te Te Te Te Te Te Rh Rh Rh Rh", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Rh Rh Rh Rh 6.54 6.54 6.54 90 90 90", + "crystal_text_llm": "6.5 6.5 6.5\n90 90 90\nTe\n0.13 0.87 0.37\nTe\n0.87 0.37 0.13\nTe\n0.37 0.13 0.87\nTe\n0.63 0.63 0.63\nTe\n0.87 0.13 0.63\nTe\n0.13 0.63 0.87\nTe\n0.63 0.87 0.13\nTe\n0.37 0.37 0.37\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00", + "slices": "Te Te Te Te Te Te Te Te Rh Rh Rh Rh 0 10 o o o 0 11 o + o 0 4 - + o 0 9 o + o 1 8 o o o 1 11 + o o 1 5 + o - 1 10 + o o 2 11 o o + 2 9 o o o 2 6 o - + 2 8 o o + 3 7 o o o 3 8 o o + 3 9 o + o 3 10 + o o 4 9 o o o 4 11 + o + 4 10 + o o 5 10 o o o 5 11 o + + 5 8 o o + 6 8 o o o 6 9 o + o 6 11 + + o 7 10 o o o 7 9 o o o 7 8 o o o " + }, + { + "local_env": "Pnma\nO (4c) [N]=O\nN (4c) [O]N(=O)=O\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [N]=O", + "composition": "K4N4O12", + "cif_symmetrized": "data_KNO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.6\n_cell_length_b 5.5\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KNO3\n_chemical_formula_sum 'K4 N4 O12'\n_cell_volume 337.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.25 0.75 0.08 1.0\n N N1 4 0.09 0.75 0.75 1.0\n O O2 8 0.09 0.55 0.81 1.0\n O O3 4 0.09 0.75 0.61 1.0\n", + "cif_p1": "data_KNO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 6.6\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNO3\n_chemical_formula_sum 'K4 N4 O12'\n_cell_volume 337.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K16 1 0.25 0.75 0.08 1.0\n K K17 1 0.75 0.25 0.92 1.0\n K K18 1 0.25 0.25 0.42 1.0\n K K19 1 0.75 0.75 0.58 1.0\n N N0 1 0.25 0.91 0.75 1.0\n N N1 1 0.75 0.09 0.25 1.0\n N N2 1 0.25 0.41 0.75 1.0\n N N3 1 0.75 0.59 0.25 1.0\n O O4 1 0.45 0.41 0.69 1.0\n O O5 1 0.95 0.59 0.31 1.0\n O O6 1 0.05 0.91 0.81 1.0\n O O7 1 0.55 0.09 0.19 1.0\n O O8 1 0.75 0.59 0.11 1.0\n O O9 1 0.25 0.41 0.89 1.0\n O O10 1 0.75 0.09 0.39 1.0\n O O11 1 0.25 0.91 0.61 1.0\n O O12 1 0.55 0.59 0.31 1.0\n O O13 1 0.05 0.41 0.69 1.0\n O O14 1 0.95 0.09 0.19 1.0\n O O15 1 0.45 0.91 0.81 1.0\n", + "zmatrix": "K\nK 1 8.9\nK 1 4.5 2 29\nK 3 4.5 2 53 1 0\nN 4 3.3 3 84 2 -88\nN 3 3.3 4 84 1 88\nN 5 3.3 3 37 2 -36\nN 6 3.3 4 37 1 36\nO 7 1.3 4 35 2 -55\nO 8 1.3 4 62 6 -80\nO 5 1.3 7 89 9 180\nO 6 1.3 3 61 8 -100\nO 8 1.3 10 120 1 92\nO 7 1.3 9 120 2 21\nO 6 1.3 12 120 3 21\nO 5 1.3 11 120 4 92\nO 8 1.3 13 120 10 179\nO 7 1.3 14 120 9 179\nO 6 1.3 15 120 12 179\nO 5 1.3 16 120 11 179", + "mbid": "mb-log-kvrh-05356", + "atom_sequences": "K K K K N N N N O O O O O O O O O O O O", + "atom_sequences_plusplus": "K K K K N N N N O O O O O O O O O O O O 5.5 6.6 9.3 90 90 90", + "crystal_text_llm": "5.5 6.6 9.3\n90 90 90\nK\n0.25 0.75 0.08\nK\n0.75 0.25 0.92\nK\n0.25 0.25 0.42\nK\n0.75 0.75 0.58\nN\n0.25 0.91 0.75\nN\n0.75 0.09 0.25\nN\n0.25 0.41 0.75\nN\n0.75 0.59 0.25\nO\n0.45 0.41 0.69\nO\n0.95 0.59 0.31\nO\n0.05 0.91 0.81\nO\n0.55 0.09 0.19\nO\n0.75 0.59 0.11\nO\n0.25 0.41 0.89\nO\n0.75 0.09 0.39\nO\n0.25 0.91 0.61\nO\n0.55 0.59 0.31\nO\n0.05 0.41 0.69\nO\n0.95 0.09 0.19\nO\n0.45 0.91 0.81", + "slices": "K K K K N N N N O O O O O O O O O O O O 0 12 - o o 0 12 o o o 0 9 - o o 0 7 - o o 0 7 o o o 0 10 o o - 0 18 - + o 0 13 o o - 0 16 o o o 0 19 o o - 0 4 o o - 0 11 o + o 1 19 o - o 1 11 o o + 1 13 o o o 1 13 + o o 1 8 o o o 1 6 o o o 1 6 + o o 1 10 + - o 1 18 o o + 1 5 o o + 1 17 + o o 1 12 o o + 2 18 - o o 2 14 - o o 2 14 o o o 2 5 - o o 2 5 o o o 2 9 - o o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o o o 2 8 o o o 2 6 o o o 3 16 o o o 3 8 o o o 3 19 o o o 3 15 o o o 3 15 + o o 3 4 o o o 3 4 + o o 3 9 o o o 3 7 o o o 3 17 + o o 3 14 o + o 3 10 + o o 4 10 o o o 4 15 o o o 4 19 o o o 5 11 o o o 5 18 o o o 5 14 o o o 6 17 o o o 6 8 o o o 6 13 o o o 7 16 o o o 7 12 o o o 7 9 o o o " + }, + { + "local_env": "I-42d\nZn (2a) [P][Zn]([P])([P])[P]\nSi (2b) [P][Si]([P])([P])[P]\nP (4d) [Si][P]([Zn])([Zn])[Si]", + "composition": "P4Si2Zn2", + "cif_symmetrized": "data_ZnSiP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 10.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural ZnSiP2\n_chemical_formula_sum 'Zn4 Si4 P8'\n_cell_volume 309.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n P P2 8 0.23 0.75 0.62 1.0\n", + "cif_p1": "data_ZnSiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.52\n_cell_angle_alpha 114.59\n_cell_angle_beta 114.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSiP2\n_chemical_formula_sum 'Zn2 Si2 P4'\n_cell_volume 154.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.0 0.0 0.0 1.0\n Zn Zn7 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.5 0.5 0.0 1.0\n Si Si1 1 0.75 0.25 0.5 1.0\n P P2 1 0.39 0.38 0.25 1.0\n P P3 1 0.86 0.88 0.25 1.0\n P P4 1 0.12 0.61 0.75 1.0\n P P5 1 0.62 0.14 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 3.8\nSi 2 3.8 1 61\nSi 1 3.8 3 60 2 -72\nP 4 2.3 3 34 1 -35\nP 3 2.3 5 109 2 62\nP 2 2.4 5 108 1 60\nP 4 2.3 7 56 5 -150", + "mbid": "mb-log-kvrh-05366", + "atom_sequences": "Zn Zn Si Si P P P P", + "atom_sequences_plusplus": "Zn Zn Si Si P P P P 5.42 5.42 6.52 114 114 90", + "crystal_text_llm": "5.4 5.4 6.5\n114 114 89\nZn\n0.00 0.00 0.00\nZn\n0.25 0.75 0.50\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nP\n0.39 0.38 0.25\nP\n0.86 0.88 0.25\nP\n0.12 0.61 0.75\nP\n0.62 0.14 0.75", + "slices": "Zn Zn Si Si P P P P 0 5 - - o 0 7 - o - 0 6 o - - 0 4 o o o 1 6 o o o 1 5 - o o 1 4 o o o 1 7 o + o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 7 o o o 3 4 o o o 3 5 o - o 3 6 + o o " + }, + { + "local_env": "Cmcm\nV (2c) B12B3[V]4562B1[V@@]12[V@@]73[B@]31[V@@]17B6B4B5[V@@]231\nB (2c) [V]1234[B@]56[V]782[B@]21[V]19%103[V]345([B@@]621)[V@@]17[V@@]89[V@@]%1031", + "composition": "B2V2", + "cif_symmetrized": "data_VB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.05\n_cell_length_b 8.03\n_cell_length_c 2.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VB\n_chemical_formula_sum 'V4 B4'\n_cell_volume 72.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.15 0.75 1.0\n B B1 4 0.0 0.44 0.75 1.0\n", + "cif_p1": "data_VB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 3.05\n_cell_length_c 4.3\n_cell_angle_alpha 110.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VB\n_chemical_formula_sum 'V2 B2'\n_cell_volume 36.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.25 0.85 0.7 1.0\n V V3 1 0.75 0.15 0.3 1.0\n B B0 1 0.25 0.56 0.13 1.0\n B B1 1 0.75 0.44 0.87 1.0\n", + "zmatrix": "V\nV 1 2.7\nB 2 2.2 1 55\nB 1 2.2 2 55 3 180", + "mbid": "mb-log-kvrh-05367", + "atom_sequences": "V V B B", + "atom_sequences_plusplus": "V V B B 2.97 3.05 4.3 110 90 90", + "crystal_text_llm": "3.0 3.1 4.3\n110 90 90\nV\n0.25 0.85 0.70\nV\n0.75 0.15 0.30\nB\n0.25 0.56 0.13\nB\n0.75 0.44 0.87", + "slices": "V V B B 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - o - 2 3 o o - " + }, + { + "local_env": "P2_1\nO (2a) O=[P]\nO (2a) O=[P]\nO (2a) O=[P]\nO (2a) O=[P]\nP (2a) [O]P(=O)([O])[O]\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O]", + "composition": "Bi2O8P2", + "cif_symmetrized": "data_BiPO4\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.78\n_cell_length_b 7.28\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 94.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural BiPO4\n_chemical_formula_sum 'Bi2 P2 O8'\n_cell_volume 166.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.13 0.75 0.14 1.0\n P P1 2 0.34 0.25 0.33 1.0\n O O2 4 0.19 0.09 0.17 1.0\n O O3 2 0.3 0.25 0.65 1.0\n O O4 2 0.34 0.75 0.69 1.0\n", + "cif_p1": "data_BiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.81\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPO4\n_chemical_formula_sum 'Bi2 P2 O8'\n_cell_volume 166.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.87 0.86 0.5 1.0\n Bi Bi1 1 0.13 0.14 1.0 1.0\n P P2 1 0.34 0.33 0.5 1.0\n P P3 1 0.66 0.67 0.0 1.0\n O O4 1 0.19 0.17 0.33 1.0\n O O5 1 0.7 0.35 1.0 1.0\n O O6 1 0.81 0.83 0.83 1.0\n O O7 1 0.81 0.82 0.17 1.0\n O O8 1 0.19 0.18 0.67 1.0\n O O9 1 0.3 0.65 0.5 1.0\n O O10 1 0.66 0.31 0.5 1.0\n O O11 1 0.34 0.69 1.0 1.0\n", + "zmatrix": "Bi\nBi 1 6.0\nP 1 3.4 2 37\nP 1 3.9 3 70 2 -178\nO 3 1.6 4 70 1 -178\nO 2 2.8 3 72 1 -28\nO 1 2.5 6 29 3 136\nO 4 1.6 1 19 3 175\nO 3 1.6 5 101 2 1\nO 3 1.5 5 112 9 -120\nO 3 1.5 10 107 5 123\nO 6 2.5 7 61 2 -32", + "mbid": "mb-log-kvrh-05385", + "atom_sequences": "Bi Bi P P O O O O O O O O", + "atom_sequences_plusplus": "Bi Bi P P O O O O O O O O 4.78 4.81 7.28 90 90 94", + "crystal_text_llm": "4.8 4.8 7.3\n90 90 94\nBi\n0.87 0.86 0.50\nBi\n0.13 0.14 1.00\nP\n0.34 0.33 0.50\nP\n0.66 0.67 0.00\nO\n0.19 0.17 0.33\nO\n0.70 0.35 1.00\nO\n0.81 0.83 0.83\nO\n0.81 0.82 0.17\nO\n0.19 0.18 0.67\nO\n0.30 0.65 0.50\nO\n0.66 0.31 0.50\nO\n0.34 0.69 1.00", + "slices": "Bi Bi P P O O O O O O O O 0 7 o o o 0 10 o o o 0 10 o + o 0 9 o o o 0 9 + o o 0 6 o o o 0 4 + + o 0 8 + + o 1 6 - - o 1 7 - - + 1 5 - o o 1 5 o o o 1 11 o - o 1 11 o o o 1 8 o o o 1 4 o o + 2 4 o o o 2 8 o o o 2 9 o o o 2 10 o o o 3 11 o o - 3 5 o o - 3 6 o o - 3 7 o o o " + }, + { + "local_env": "I-42m\nHg (1a) [Se][Hg]([Se])([Se])[Se]\nSn (1b) [Se][Sn]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Sn].[Hg]", + "composition": "Cu2HgSe4Sn", + "cif_symmetrized": "data_Cu2SnHgSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 11.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cu2SnHgSe4\n_chemical_formula_sum 'Cu4 Sn2 Hg2 Se8'\n_cell_volume 408.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Sn Sn1 2 0.0 0.0 0.5 1.0\n Hg Hg2 2 0.0 0.0 0.0 1.0\n Se Se3 8 0.24 0.24 0.36 1.0\n", + "cif_p1": "data_Cu2SnHgSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 7.16\n_cell_angle_alpha 114.45\n_cell_angle_beta 114.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnHgSe4\n_chemical_formula_sum 'Cu2 Sn1 Hg1 Se4'\n_cell_volume 204.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Sn Sn6 1 0.5 0.5 0.0 1.0\n Hg Hg7 1 0.0 0.0 0.0 1.0\n Se Se2 1 0.4 0.4 0.29 1.0\n Se Se3 1 0.89 0.89 0.29 1.0\n Se Se4 1 0.11 0.6 0.71 1.0\n Se Se5 1 0.6 0.11 0.71 1.0\n", + "zmatrix": "Cu\nCu 1 4.2\nSn 2 4.2 1 60\nHg 2 4.2 1 60 3 -72\nSe 2 2.4 1 31 3 -33\nSe 3 2.6 5 102 2 -66\nSe 1 2.4 5 105 4 61\nSe 2 2.4 5 105 7 28", + "mbid": "mb-log-kvrh-05386", + "atom_sequences": "Cu Cu Sn Hg Se Se Se Se", + "atom_sequences_plusplus": "Cu Cu Sn Hg Se Se Se Se 5.93 5.93 7.16 114 114 90", + "crystal_text_llm": "5.9 5.9 7.2\n114 114 90\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSn\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00\nSe\n0.40 0.40 0.29\nSe\n0.89 0.89 0.29\nSe\n0.11 0.60 0.71\nSe\n0.60 0.11 0.71", + "slices": "Cu Cu Sn Hg Se Se Se Se 0 6 o o o 0 5 - o o 0 4 o o o 0 7 o + o 1 7 o o o 1 4 o o o 1 5 o - o 1 6 + o o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 5 - - o 3 7 - o - 3 6 o - - 3 4 o o o " + }, + { + "local_env": "I4/mmm\nSr (1a) [Sr]([As]1[Co@]23[Co@]41[As][Co@]14[Co@]3([As]2)[As]1)[As]1[Co@]23[Co@]41[As][Co@@]14[Co@]3([As]2)[As]1\nCo (2d) [Co]1[As]2[Co]3[Co]4562[As]1[Co]4[As]6[Co][As]35\nAs (2e) [Co]1[Co]2[Co]3[Co]1[As]23", + "composition": "As2Co2Sr", + "cif_symmetrized": "data_Sr(CoAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 11.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr(CoAs)2\n_chemical_formula_sum 'Sr2 Co4 As4'\n_cell_volume 185.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Sr(CoAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 6.49\n_cell_angle_alpha 107.87\n_cell_angle_beta 107.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CoAs)2\n_chemical_formula_sum 'Sr1 Co2 As2'\n_cell_volume 92.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n As As3 1 0.35 0.35 0.71 1.0\n As As4 1 0.65 0.65 0.29 1.0\n", + "zmatrix": "Sr\nCo 1 3.5\nCo 2 2.8 1 67\nAs 3 2.3 2 53 1 -105\nAs 2 2.3 3 53 1 -75", + "mbid": "mb-log-kvrh-05391", + "atom_sequences": "Sr Co Co As As", + "atom_sequences_plusplus": "Sr Co Co As As 3.98 3.98 6.49 107 107 90", + "crystal_text_llm": "4.0 4.0 6.5\n107 107 90\nSr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nAs\n0.35 0.35 0.71\nAs\n0.65 0.65 0.29", + "slices": "Sr Co Co As As 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "P6_3/mmc\nRu (2a) [Sc]1234[Sc]567[Ru]89%102[Sc]2%111[Ru]1%12%133[Ru]3%1445[Sc]456[Ru]6%1578[Ru]789%11[Sc]921[Ru]%13%144([Ru]%10%12367)[Sc]5%1589\nSc (4f) [Sc]12345[Ru]6789[Ru]%10%11%121[Ru]1%13%142[Ru]2%15%163[Ru]3%17%184[Ru]456([Sc]7%10123)[Ru]128[Sc]359%11[Ru]6%12%13[Sc]78%14%15[Ru]9%16%17[Sc]%10%1841[Ru]123[Ru]567[Ru]89%101\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Sc]367[Ru]7%10%155[Ru]5%16%174[Sc]8%11([Sc]9375)[Sc]%12%13%16[Sc]%14%15%17[Sc]216%10", + "composition": "Ru8Sc4", + "cif_symmetrized": "data_ScRu2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ScRu2\n_chemical_formula_sum 'Sc4 Ru8'\n_cell_volume 198.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.43 1.0\n Ru Ru1 6 0.17 0.34 0.75 1.0\n Ru Ru2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ScRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRu2\n_chemical_formula_sum 'Sc4 Ru8'\n_cell_volume 198.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.43 1.0\n Sc Sc1 1 0.67 0.33 0.57 1.0\n Sc Sc2 1 0.67 0.33 0.93 1.0\n Sc Sc3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.1 1 111\nSc 1 3.1 2 111 3 180\nRu 2 3.0 3 59 1 -29\nRu 5 2.5 1 66 2 140\nRu 4 3.0 1 59 2 29\nRu 7 2.5 1 66 4 74\nRu 5 2.5 6 60 3 -35\nRu 7 2.6 4 64 8 -146\nRu 8 2.5 7 60 2 75\nRu 5 2.6 7 30 1 128", + "mbid": "mb-log-kvrh-05392", + "atom_sequences": "Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru", + "atom_sequences_plusplus": "Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru 5.16 5.16 8.63 90 90 120", + "crystal_text_llm": "5.2 5.2 8.6\n90 90 120\nSc\n0.33 0.67 0.43\nSc\n0.67 0.33 0.57\nSc\n0.67 0.33 0.93\nSc\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Sc Ru Ru Ru Ru Ru Ru Ru Ru 0 10 - o o 0 10 o + o 0 7 - o o 0 7 o o o 0 4 o o o 0 1 - o o 0 1 o o o 0 1 o + o 0 6 o + o 0 6 o o o 0 11 o + o 0 11 o o o 0 11 + + o 0 5 o o o 0 3 o o o 0 8 o o o 1 11 o o o 1 11 + o o 1 11 + + o 1 6 o o o 1 5 o - o 1 5 + o o 1 8 o o o 1 8 o - o 1 4 o o o 1 4 + o o 1 10 o o o 1 7 o o o 1 2 o o o 2 5 o - o 2 5 + o o 2 9 o o + 2 9 + o + 2 9 + + + 2 6 o o + 2 8 o o o 2 8 o - o 2 4 o o o 2 4 + o o 2 3 o o + 2 3 o - + 2 3 + o + 2 10 o o + 2 7 o o + 3 4 o o - 3 10 - o o 3 10 o + o 3 7 - o o 3 7 o o o 3 9 o + o 3 9 o o o 3 9 + + o 3 5 o o - 3 6 o + o 3 6 o o o 3 8 o o - 4 8 - - o 4 8 o o o 4 5 o o o 4 5 o - o 4 11 o o o 4 9 o o + 5 11 o + o 5 9 o + + 5 8 - o o 5 8 o o o 6 9 o o o 6 11 o o o 6 7 - - o 6 7 o o o 6 10 - o o 6 10 o o o 7 9 + + o 7 11 + + o 7 10 o + o 7 10 o o o 8 11 + + o 8 9 + + + 9 10 - o o 10 11 + o o " + }, + { + "local_env": "C2\nNa (1a) [Na][S].[S].[S].[S]\nSn (1a) [S][Sn]([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S]\nCd (1b) [S][Cd]([S])([S])[S]\nS (2c) [Na]S([Sn])([Cd])[Na]\nS (2c) [Na]S([Sn])([Cd])[Na]", + "composition": "CdNa2S4Sn", + "cif_symmetrized": "data_Na2CdSnS4\n_symmetry_space_group_name_H-M C2\n_cell_length_a 9.0\n_cell_length_b 10.5\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 133.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Na2CdSnS4\n_chemical_formula_sum 'Na4 Cd2 Sn2 S8'\n_cell_volume 441.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.22 0.0 1.0\n Na Na1 2 0.0 0.48 0.5 1.0\n Cd Cd2 2 0.0 0.99 0.5 1.0\n Sn Sn3 2 0.0 0.74 0.0 1.0\n S S4 4 0.21 0.86 0.97 1.0\n S S5 4 0.23 0.62 0.44 1.0\n", + "cif_p1": "data_Na2CdSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5\n_cell_length_b 6.47\n_cell_length_c 7.02\n_cell_angle_alpha 118.49\n_cell_angle_beta 118.66\n_cell_angle_gamma 87.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CdSnS4\n_chemical_formula_sum 'Na2 Cd1 Sn1 S4'\n_cell_volume 220.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.52 0.02 0.05 1.0\n Na Na1 1 0.78 0.78 0.56 1.0\n Cd Cd2 1 0.01 0.51 0.02 1.0\n Sn Sn3 1 0.26 0.26 0.52 1.0\n S S4 1 0.92 0.38 0.27 1.0\n S S5 1 0.61 0.59 0.77 1.0\n S S6 1 0.15 0.17 0.77 1.0\n S S7 1 0.35 0.9 0.27 1.0\n", + "zmatrix": "Na\nNa 1 4.2\nCd 2 4.3 1 64\nSn 1 4.1 3 58 2 83\nS 1 2.7 2 43 3 144\nS 4 2.4 2 30 1 135\nS 4 2.4 6 116 1 148\nS 3 2.6 2 41 6 131", + "mbid": "mb-log-kvrh-05410", + "atom_sequences": "Na Na Cd Sn S S S S", + "atom_sequences_plusplus": "Na Na Cd Sn S S S S 6.5 6.47 7.02 118 118 87", + "crystal_text_llm": "6.5 6.5 7.0\n118 118 87\nNa\n0.52 0.02 0.05\nNa\n0.78 0.78 0.56\nCd\n0.01 0.51 0.02\nSn\n0.26 0.26 0.52\nS\n0.92 0.38 0.27\nS\n0.61 0.59 0.77\nS\n0.15 0.17 0.77\nS\n0.35 0.90 0.27", + "slices": "Na Na Cd Sn S S S S 0 7 o - o 0 6 o o - 0 5 o - - 0 4 o o o 1 5 o o o 1 7 o o o 1 4 o o o 1 6 + + o 2 4 - o o 2 5 - o - 2 6 o o - 2 7 o o o 3 6 o o o 3 4 - o o 3 7 o - o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nTb (1a) [In][Tb]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Tb]23[In][Tb]451[In][Tb]16([In]4)[In]5[Tb]([In]2)([In]3)([In]1)[In]6", + "composition": "In3Tb", + "cif_symmetrized": "data_TbIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TbIn3\n_chemical_formula_sum 'Tb1 In3'\n_cell_volume 101.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TbIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbIn3\n_chemical_formula_sum 'Tb1 In3'\n_cell_volume 101.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.0 1.0\n In In2 1 0.5 0.0 0.5 1.0\n In In3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Tb\nIn 1 3.3\nIn 1 3.3 2 60\nIn 1 3.3 2 60 3 71", + "mbid": "mb-log-kvrh-05413", + "atom_sequences": "Tb In In In", + "atom_sequences_plusplus": "Tb In In In 4.66 4.66 4.66 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nTb\n0.00 0.00 0.00\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50", + "slices": "Tb In In In 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/m\nCu (1a) Cl[Cu](Cl)(Cl)Cl\nCl (2i) Cl[Cu].[Cu]", + "composition": "Cl2Cu", + "cif_symmetrized": "data_CuCl2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.5\n_cell_length_b 3.32\n_cell_length_c 6.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural CuCl2\n_chemical_formula_sum 'Cu2 Cl4'\n_cell_volume 151.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Cl Cl1 4 0.0 0.5 0.22 1.0\n", + "cif_p1": "data_CuCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 4.1\n_cell_length_c 6.3\n_cell_angle_alpha 86.2\n_cell_angle_beta 74.72\n_cell_angle_gamma 66.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl2\n_chemical_formula_sum 'Cu1 Cl2'\n_cell_volume 75.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.28 0.22 0.22 1.0\n Cl Cl1 1 0.72 0.78 0.78 1.0\n", + "zmatrix": "Cu\nCl 1 2.3\nCl 2 5.1 1 174", + "mbid": "mb-log-kvrh-05425", + "atom_sequences": "Cu Cl Cl", + "atom_sequences_plusplus": "Cu Cl Cl 3.32 4.1 6.3 86 74 66", + "crystal_text_llm": "3.3 4.1 6.3\n86 74 66\nCu\n0.00 0.00 0.00\nCl\n0.28 0.22 0.22\nCl\n0.72 0.78 0.78", + "slices": "Cu Cl Cl 0 2 - - - 0 2 o - - 0 1 - o o 0 1 o o o " + }, + { + "local_env": "I4/mmm\nTb (1a) [Ag]1=[Ag][Ag]234[Tb]5678[Ag]1([Ag]=[Ag]2)([Ag]5[Ag]48)[Ag]6[Ag]37\nAg (2e) [Ag]12[Ag]3456[Tb]781[Ag]3[Tb@]13[Tb@@]92[Ag@@]23[Tb]61([Ag]58)[Tb@@]92[Ag]47", + "composition": "Ag2Tb", + "cif_symmetrized": "data_TbAg2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural TbAg2\n_chemical_formula_sum 'Tb2 Ag4'\n_cell_volume 132.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_TbAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 5.35\n_cell_angle_alpha 110.69\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbAg2\n_chemical_formula_sum 'Tb1 Ag2'\n_cell_volume 66.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.33 0.33 0.66 1.0\n Ag Ag2 1 0.67 0.67 0.34 1.0\n", + "zmatrix": "Tb\nAg 1 3.1\nAg 2 3.1 1 61", + "mbid": "mb-log-kvrh-05427", + "atom_sequences": "Tb Ag Ag", + "atom_sequences_plusplus": "Tb Ag Ag 3.78 3.78 5.35 110 110 90", + "crystal_text_llm": "3.8 3.8 5.3\n110 110 89\nTb\n0.00 0.00 0.00\nAg\n0.33 0.33 0.66\nAg\n0.67 0.67 0.34", + "slices": "Tb Ag Ag 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "I4/mmm\nO (1a) O1[Ti]234[Sr][Ti]1([Sr]2)([Sr]3)[Sr]4\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Sr]\nO (4g) O1[Ti]2[Sr][Ti]1[Sr]2", + "composition": "O7Sr3Ti2", + "cif_symmetrized": "data_Sr3Ti2O7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 20.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr3Ti2O7\n_chemical_formula_sum 'Sr6 Ti4 O14'\n_cell_volume 318.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.32 1.0\n Sr Sr1 2 0.0 0.0 0.5 1.0\n Ti Ti2 4 0.0 0.0 0.1 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 4 0.0 0.0 0.19 1.0\n O O5 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sr3Ti2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 10.63\n_cell_angle_alpha 100.68\n_cell_angle_beta 100.68\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Ti2O7\n_chemical_formula_sum 'Sr3 Ti2 O7'\n_cell_volume 159.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr9 1 0.32 0.32 0.63 1.0\n Sr Sr10 1 0.5 0.5 0.0 1.0\n Sr Sr11 1 0.68 0.68 0.37 1.0\n Ti Ti7 1 0.1 0.1 0.2 1.0\n Ti Ti8 1 0.9 0.9 0.8 1.0\n O O0 1 0.9 0.4 0.81 1.0\n O O1 1 0.81 0.81 0.61 1.0\n O O2 1 0.0 0.0 0.0 1.0\n O O3 1 0.6 0.1 0.19 1.0\n O O4 1 0.1 0.6 0.19 1.0\n O O5 1 0.4 0.9 0.81 1.0\n O O6 1 0.19 0.19 0.39 1.0\n", + "zmatrix": "Sr\nSr 1 7.1\nSr 2 3.8 1 23\nTi 3 3.3 2 58 1 0\nTi 1 3.3 3 77 4 180\nO 5 2.0 1 54 3 -119\nO 5 2.0 3 0 1 180\nO 4 2.0 2 54 3 -180\nO 4 2.0 3 54 8 61\nO 4 2.0 3 54 9 -122\nO 5 2.0 1 54 6 -122\nO 4 2.0 1 0 3 -180", + "mbid": "mb-log-kvrh-05433", + "atom_sequences": "Sr Sr Sr Ti Ti O O O O O O O", + "atom_sequences_plusplus": "Sr Sr Sr Ti Ti O O O O O O O 3.94 3.94 10.63 100 100 90", + "crystal_text_llm": "3.9 3.9 10.6\n100 100 89\nSr\n0.32 0.32 0.63\nSr\n0.50 0.50 0.00\nSr\n0.68 0.68 0.37\nTi\n0.10 0.10 0.20\nTi\n0.90 0.90 0.80\nO\n0.90 0.40 0.81\nO\n0.81 0.81 0.61\nO\n0.00 0.00 0.00\nO\n0.60 0.10 0.19\nO\n0.10 0.60 0.19\nO\n0.40 0.90 0.81\nO\n0.19 0.19 0.39", + "slices": "Sr Sr Sr Ti Ti O O O O O O O 0 11 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 5 - o o 0 5 o o o 0 10 o - o 0 10 o o o 1 10 o - - 1 10 o o - 1 5 - o - 1 5 o o - 1 7 o o o 1 7 o + o 1 7 + o o 1 7 + + o 1 9 o o o 1 9 + o o 1 8 o o o 1 8 o + o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 o + o 2 11 o o o 2 11 o + o 2 11 + o o 2 11 + + o 2 6 o o o 3 7 o o o 3 8 - o o 3 8 o o o 3 9 o o o 3 9 o - o 3 11 o o o 4 6 o o o 4 5 o + o 4 5 o o o 4 10 o o o 4 10 + o o 4 7 + + + " + }, + { + "local_env": "Cmc2_1\nCs (2a) [H].[H].[O][Cs].[O].[O].[OH].[OH]\nH (2a) [OH]\nO (2a) [OH]", + "composition": "Cs2H2O2", + "cif_symmetrized": "data_CsHO\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.49\n_cell_length_b 12.08\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural CsHO\n_chemical_formula_sum 'Cs4 H4 O4'\n_cell_volume 246.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.14 0.74 1.0\n H H1 4 0.0 0.45 0.62 1.0\n O O2 4 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_CsHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 40.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHO\n_chemical_formula_sum 'Cs2 H2 O2'\n_cell_volume 123.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.14 0.14 0.26 1.0\n Cs Cs1 1 0.86 0.86 0.76 1.0\n H H2 1 0.45 0.45 0.38 1.0\n H H3 1 0.55 0.55 0.88 1.0\n O O4 1 0.39 0.39 0.25 1.0\n O O5 1 0.61 0.61 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 9.0\nH 1 3.8 2 6\nH 3 2.6 2 44 1 0\nO 3 1.0 1 30 4 180\nO 4 1.0 3 79 2 0", + "mbid": "mb-log-kvrh-05442", + "atom_sequences": "Cs Cs H H O O", + "atom_sequences_plusplus": "Cs Cs H H O O 6.45 6.45 4.55 90 90 40", + "crystal_text_llm": "6.4 6.4 4.5\n90 90 40\nCs\n0.14 0.14 0.26\nCs\n0.86 0.86 0.76\nH\n0.45 0.45 0.38\nH\n0.55 0.55 0.88\nO\n0.39 0.39 0.25\nO\n0.61 0.61 0.75", + "slices": "Cs Cs H H O O 0 3 o - - 0 3 - o - 0 2 o - o 0 2 - o o 0 5 - o - 0 5 - o o 0 5 o - - 0 5 o - o 0 4 o o o 1 5 o o o 1 4 o + o 1 4 o + + 1 4 + o o 1 4 + o + 1 2 + o o 1 2 o + o 1 3 + o o 1 3 o + o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P-6\nP (1a) [Fe]1234P567[Fe]891[Fe]125[Fe]236[Fe@]35[Fe@]91[Fe@@]15[Fe]478[Fe@@]231\nZr (1c) [Fe]1234[Fe]567P893[Fe]32[Fe]2%10%11[Fe]%121P145[Fe]46[Fe]56%13[Fe]78P786[Zr]6%1491P12%12[Fe]29%11P3%106[Fe]79[Fe]3%138P45%14[Fe]123\nZr (1f) [Fe]12[Fe@]34[P@@]51[Fe]1[Fe@]67[Fe]8[P@]94[Fe]3[P@]34[Zr]%10%1159[P@@]52[Fe]([Fe@@]35[Fe]4[P@]78%11)[P@]16%10\nP (3j) [Fe@]123[Fe]456[Fe@]72[Zr]283[Fe@]31[Fe]194P4%105[Fe]561[Zr]2394[Fe]78%105\nFe (3j) [Fe]12P345[Fe@]61P178[Fe@@]94[Fe@]43[Fe]3%1051[P@]12[Fe@@]67[Fe]231[P@@]4%10[Fe@@]892\nFe (3j) [Fe]12P345[Zr]671[Zr]183[Fe@]34[Fe]49%105[P@]52[Fe@@]27P614[Fe@]18[Fe]952[P@@]3%101\nP (3k) [Fe@]123[Fe@@]45[Zr@@]61[Fe@@]14[Fe]475[Fe@@]52P284[Zr@@]43[Fe]612[Fe]7584\nFe (3k) [Fe]12[Fe@]34P562[Fe]2789[P@@]%101[Fe@@]1%11P%1242[Fe]243[Fe@]36[Fe]5[P@]59[Fe]7%101[Fe@]15P823[Fe]%11%1241\nFe (3k) [Fe]1P234[Fe][P@@]56[Fe]7894[P@@]41[Fe@@]15[Fe]574[Zr]2P285[Zr]3[Fe]6912", + "composition": "Fe12P7Zr2", + "cif_symmetrized": "data_Zr2Fe12P7\n_symmetry_space_group_name_H-M P-6\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 174\n_chemical_formula_structural Zr2Fe12P7\n_chemical_formula_sum 'Zr2 Fe12 P7'\n_cell_volume 243.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.33 0.67 0.0 1.0\n Zr Zr1 1 0.67 0.33 0.5 1.0\n Fe Fe2 3 0.05 0.62 0.5 1.0\n Fe Fe3 3 0.12 0.84 0.0 1.0\n Fe Fe4 3 0.22 0.1 0.5 1.0\n Fe Fe5 3 0.43 0.06 0.0 1.0\n P P6 3 0.11 0.4 0.5 1.0\n P P7 3 0.41 0.3 0.0 1.0\n P P8 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr2Fe12P7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Fe12P7\n_chemical_formula_sum 'Zr2 Fe12 P7'\n_cell_volume 243.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr12 1 0.33 0.67 0.0 1.0\n Zr Zr13 1 0.67 0.33 0.5 1.0\n Fe Fe0 1 0.43 0.06 0.0 1.0\n Fe Fe1 1 0.63 0.57 0.0 1.0\n Fe Fe2 1 0.94 0.37 0.0 1.0\n Fe Fe3 1 0.16 0.28 0.0 1.0\n Fe Fe4 1 0.12 0.84 0.0 1.0\n Fe Fe5 1 0.72 0.88 0.0 1.0\n Fe Fe6 1 0.38 0.44 0.5 1.0\n Fe Fe7 1 0.05 0.62 0.5 1.0\n Fe Fe8 1 0.56 0.95 0.5 1.0\n Fe Fe9 1 0.22 0.1 0.5 1.0\n Fe Fe10 1 0.88 0.78 0.5 1.0\n Fe Fe11 1 0.9 0.12 0.5 1.0\n P P14 1 0.41 0.3 0.0 1.0\n P P15 1 0.89 0.59 0.0 1.0\n P P16 1 0.7 0.11 0.0 1.0\n P P17 1 0.11 0.4 0.5 1.0\n P P18 1 0.29 0.89 0.5 1.0\n P P19 1 0.6 0.71 0.5 1.0\n P P20 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 5.4\nFe 2 2.9 1 83\nFe 2 2.9 1 28 3 93\nFe 2 2.9 4 85 3 86\nFe 1 3.0 4 73 3 0\nFe 1 3.0 6 120 4 180\nFe 4 2.4 1 63 2 -129\nFe 6 2.5 4 45 1 -85\nFe 7 2.5 1 63 9 -11\nFe 8 2.5 1 63 10 -11\nFe 9 2.6 6 61 3 -48\nFe 8 2.7 4 65 2 15\nFe 5 2.7 2 76 3 -89\nP 3 2.2 6 31 4 0\nP 4 2.2 5 27 13 42\nP 5 2.2 3 27 14 42\nP 10 2.2 6 27 9 -49\nP 11 2.2 7 27 10 -49\nP 9 2.2 8 27 11 -49\nP 6 2.1 12 61 15 119", + "mbid": "mb-log-kvrh-05447", + "atom_sequences": "Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P", + "atom_sequences_plusplus": "Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P 8.84 8.84 3.6 90 90 120", + "crystal_text_llm": "8.8 8.8 3.6\n90 90 119\nZr\n0.33 0.67 0.00\nZr\n0.67 0.33 0.50\nFe\n0.43 0.06 0.00\nFe\n0.63 0.57 0.00\nFe\n0.94 0.37 0.00\nFe\n0.16 0.28 0.00\nFe\n0.12 0.84 0.00\nFe\n0.72 0.88 0.00\nFe\n0.38 0.44 0.50\nFe\n0.05 0.62 0.50\nFe\n0.56 0.95 0.50\nFe\n0.22 0.10 0.50\nFe\n0.88 0.78 0.50\nFe\n0.90 0.12 0.50\nP\n0.41 0.30 0.00\nP\n0.89 0.59 0.00\nP\n0.70 0.11 0.00\nP\n0.11 0.40 0.50\nP\n0.29 0.89 0.50\nP\n0.60 0.71 0.50\nP\n0.00 0.00 0.00", + "slices": "Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P P P P P P 0 17 o o - 0 17 o o o 0 9 o o - 0 9 o o o 0 4 - o o 0 18 o o - 0 18 o o o 0 2 o + o 0 6 o o o 0 8 o o - 0 8 o o o 0 5 o o o 0 3 o o o 0 19 o o - 0 19 o o o 0 10 o o - 0 10 o o o 0 7 o o o 1 14 o o o 1 14 o o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 8 o o o 1 16 o o o 1 16 o o + 1 10 o - o 1 15 o o o 1 15 o o + 1 4 o o o 1 4 o o + 1 9 + o o 2 18 o - - 2 18 o - o 2 6 o - o 2 11 o o - 2 11 o o o 2 14 o o o 2 10 o - - 2 10 o - o 2 16 o o o 3 8 o o - 3 8 o o o 3 14 o o o 3 19 o o - 3 19 o o o 3 7 o o o 3 12 o o - 3 12 o o o 3 15 o o o 4 16 o o o 4 9 + o - 4 9 + o o 4 15 o o o 4 13 o o - 4 13 o o o 4 5 + o o 4 17 + o - 4 17 + o o 5 13 - o - 5 13 - o o 5 20 o o o 5 17 o o - 5 17 o o o 5 11 o o - 5 11 o o o 5 8 o o - 5 8 o o o 5 14 o o o 6 12 - o - 6 12 - o o 6 15 - o o 6 11 o + - 6 11 o + o 6 20 o + o 6 9 o o - 6 9 o o o 6 18 o o - 6 18 o o o 7 19 o o - 7 19 o o o 7 10 o o - 7 10 o o o 7 16 o + o 7 12 o o - 7 12 o o o 7 13 o + - 7 13 o + o 7 20 + + o 8 17 o o o 8 14 o o o 8 14 o o + 8 11 o o o 8 19 o o o 9 15 - o o 9 15 - o + 9 12 - o o 9 17 o o o 9 18 o o o 10 18 o o o 10 19 o o o 10 16 o + o 10 16 o + + 10 13 o + o 11 20 o o o 11 20 o o + 11 12 - - o 11 13 - o o 11 18 o - o 11 14 o o o 11 14 o o + 12 19 o o o 12 13 o + o 12 15 o o o 12 15 o o + 12 20 + + o 12 20 + + + 13 16 o o o 13 16 o o + 13 20 + o o 13 20 + o + 13 17 + o o " + }, + { + "local_env": "P6_3/mcm\nTi (4d) [Ti@]123[Sn@@]45[Ti@]67[Ti]89%105[Sn@]51[Ti]1%1148[Ti]48%12%13[Sn@]%142[Ti@]34[Sn@]1%12[Ti@]16[Sn@]7%10[Ti@@]95[Ti@@]8%14[Sn@@]%11%131\nTi (6g) [Sn][Ti]1234[Sn]5[Ti@@]67[Sn@]82[Ti@@]29[Sn]1[Ti]142[Sn@]23[Ti@@]56[Ti@]12[Ti@@]789\nSn (6g) [Ti]12345[Ti]6789[Sn@@]%102[Ti]2%1147[Ti]475[Sn@]51[Ti]1%1236[Sn@]38[Ti]692[Ti]2%10%117[Ti]451[Ti]%12362", + "composition": "Sn6Ti10", + "cif_symmetrized": "data_Ti5Sn3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.08\n_cell_length_b 8.08\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Ti5Sn3\n_chemical_formula_sum 'Ti10 Sn6'\n_cell_volume 307.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.24 0.25 1.0\n Ti Ti1 4 0.33 0.67 0.0 1.0\n Sn Sn2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Ti5Sn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.08\n_cell_length_b 8.08\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Sn3\n_chemical_formula_sum 'Ti10 Sn6'\n_cell_volume 307.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.24 0.0 0.25 1.0\n Ti Ti1 1 0.24 0.24 0.75 1.0\n Ti Ti2 1 0.0 0.76 0.75 1.0\n Ti Ti3 1 0.0 0.24 0.25 1.0\n Ti Ti4 1 0.76 0.76 0.25 1.0\n Ti Ti5 1 0.76 0.0 0.75 1.0\n Ti Ti6 1 0.33 0.67 0.0 1.0\n Ti Ti7 1 0.67 0.33 0.5 1.0\n Ti Ti8 1 0.67 0.33 0.0 1.0\n Ti Ti9 1 0.33 0.67 0.5 1.0\n Sn Sn10 1 0.61 0.0 0.25 1.0\n Sn Sn11 1 0.61 0.61 0.75 1.0\n Sn Sn12 1 0.0 0.39 0.75 1.0\n Sn Sn13 1 0.0 0.61 0.25 1.0\n Sn Sn14 1 0.39 0.39 0.25 1.0\n Sn Sn15 1 0.39 0.0 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nTi 2 5.4 1 124\nTi 2 3.4 1 61 3 13\nTi 2 5.0 1 78 4 -83\nTi 1 5.0 2 78 5 85\nTi 4 3.4 5 37 2 157\nTi 2 3.4 5 43 6 -6\nTi 8 2.7 5 66 1 55\nTi 7 2.7 2 37 3 36\nSn 9 2.8 8 61 1 -62\nSn 10 2.8 8 35 2 90\nSn 2 2.8 10 54 3 16\nSn 7 2.8 10 61 4 62\nSn 4 2.8 1 52 7 -24\nSn 2 2.8 8 54 6 -16", + "mbid": "mb-log-kvrh-05456", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn 8.08 8.08 5.44 90 90 120", + "crystal_text_llm": "8.1 8.1 5.4\n90 90 119\nTi\n0.24 0.00 0.25\nTi\n0.24 0.24 0.75\nTi\n0.00 0.76 0.75\nTi\n0.00 0.24 0.25\nTi\n0.76 0.76 0.25\nTi\n0.76 0.00 0.75\nTi\n0.33 0.67 0.00\nTi\n0.67 0.33 0.50\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Sn Sn Sn Sn Sn Sn 0 2 o - - 0 2 o - o 0 13 o - o 0 4 - - o 0 1 o o - 0 1 o o o 0 14 o o o 0 3 o o o 0 6 o - o 0 9 o - o 0 15 o o - 0 15 o o o 0 8 o o o 0 10 o o o 0 7 o o o 1 5 - o o 1 9 o o o 1 3 o o o 1 3 o o + 1 6 o o + 1 12 o o o 1 15 o o o 1 2 o - o 1 14 o o o 1 14 o o + 1 7 o o o 1 11 o o o 1 8 o o + 2 7 - o o 2 11 - o o 2 8 - o + 2 4 - o o 2 4 - o + 2 5 - + o 2 13 o o o 2 13 o o + 2 9 o o o 2 6 o o + 2 12 o o o 2 15 o + o 3 5 - o - 3 5 - o o 3 10 - o o 3 12 o o - 3 12 o o o 3 8 - o o 3 13 o o o 3 7 - o o 3 4 - - o 3 6 o o o 3 14 o o o 3 9 o o o 4 11 o o - 4 11 o o o 4 6 o o o 4 14 o o o 4 9 o o o 4 5 o + - 4 5 o + o 4 10 o + o 4 8 o o o 4 13 + o o 4 7 o o o 5 9 o - o 5 6 o - + 5 10 o o o 5 10 o o + 5 7 o o o 5 15 o o o 5 8 o o + 5 11 o - o 5 12 + o o 6 12 o o - 6 13 o o o 6 15 o + - 6 11 o o - 6 14 o o o 6 9 o o - 6 9 o o o 6 10 o + o 7 15 o o o 7 14 o o o 7 11 o o o 7 10 o o o 7 13 + o o 7 8 o o o 7 8 o o + 7 12 + o o 8 15 o o - 8 11 o o - 8 14 o o o 8 10 o o o 8 12 + o - 8 13 + o o 9 13 o o o 9 12 o o o 9 15 o + o 9 14 o o o 9 11 o o o 9 10 o + o 10 15 o o - 10 15 o o o 11 14 o o o 11 14 o o + 12 13 o o o 12 13 o o + " + }, + { + "local_env": "Cmcm\nN (4c) [Li][N]([V])([V])[Li].[Li]\nLi (4c) [Li][N].[N].[N].[N].[N]\nV (8g) [N][V]([N])([N])([N])[N]\nN (8g) [V][N]([V])([V])[V].[Li]", + "composition": "Li4N12V8", + "cif_symmetrized": "data_LiV2N3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 10.07\n_cell_length_b 5.95\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LiV2N3\n_chemical_formula_sum 'Li4 V8 N12'\n_cell_volume 246.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.35 0.25 1.0\n V V1 8 0.17 0.16 0.75 1.0\n N N2 8 0.18 0.16 0.25 1.0\n N N3 4 0.0 0.29 0.75 1.0\n", + "cif_p1": "data_LiV2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 10.07\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2N3\n_chemical_formula_sum 'Li4 V8 N12'\n_cell_volume 246.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.35 0.0 0.25 1.0\n Li Li1 1 0.65 0.0 0.75 1.0\n Li Li2 1 0.85 0.5 0.25 1.0\n Li Li3 1 0.15 0.5 0.75 1.0\n V V4 1 0.34 0.67 0.25 1.0\n V V5 1 0.34 0.33 0.25 1.0\n V V6 1 0.66 0.33 0.75 1.0\n V V7 1 0.66 0.67 0.75 1.0\n V V8 1 0.84 0.17 0.25 1.0\n V V9 1 0.84 0.83 0.25 1.0\n V V10 1 0.16 0.83 0.75 1.0\n V V11 1 0.16 0.17 0.75 1.0\n N N12 1 0.34 0.68 0.75 1.0\n N N13 1 0.34 0.32 0.75 1.0\n N N14 1 0.66 0.32 0.25 1.0\n N N15 1 0.66 0.68 0.25 1.0\n N N16 1 0.29 0.0 0.75 1.0\n N N17 1 0.71 0.0 0.25 1.0\n N N18 1 0.84 0.18 0.75 1.0\n N N19 1 0.84 0.82 0.75 1.0\n N N20 1 0.16 0.82 0.25 1.0\n N N21 1 0.16 0.18 0.25 1.0\n N N22 1 0.79 0.5 0.75 1.0\n N N23 1 0.21 0.5 0.25 1.0\n", + "zmatrix": "Li\nLi 1 2.7\nLi 2 5.6 1 82\nLi 3 4.6 1 63 2 -97\nV 4 2.9 3 48 1 -126\nV 4 2.9 5 71 1 0\nV 6 2.8 3 53 2 38\nV 5 2.8 3 53 7 68\nV 2 2.9 7 54 1 69\nV 8 2.9 3 72 5 -78\nV 5 2.9 4 72 8 -78\nV 1 2.9 6 54 2 69\nN 8 1.9 11 26 5 -65\nN 7 1.9 12 26 6 65\nN 6 1.9 9 26 7 65\nN 5 1.9 10 26 8 -65\nN 12 1.8 1 46 2 -48\nN 9 1.8 2 46 1 -48\nN 7 1.9 9 46 2 45\nN 8 1.9 10 46 16 -180\nN 5 1.9 11 46 13 -180\nN 6 1.9 12 46 1 45\nN 7 1.8 8 25 3 61\nN 6 1.8 5 25 4 61", + "mbid": "mb-log-kvrh-05457", + "atom_sequences": "Li Li Li Li V V V V V V V V N N N N N N N N N N N N", + "atom_sequences_plusplus": "Li Li Li Li V V V V V V V V N N N N N N N N N N N N 5.95 10.07 4.11 90 90 90", + "crystal_text_llm": "6.0 10.1 4.1\n90 90 90\nLi\n0.35 0.00 0.25\nLi\n0.65 0.00 0.75\nLi\n0.85 0.50 0.25\nLi\n0.15 0.50 0.75\nV\n0.34 0.67 0.25\nV\n0.34 0.33 0.25\nV\n0.66 0.33 0.75\nV\n0.66 0.67 0.75\nV\n0.84 0.17 0.25\nV\n0.84 0.83 0.25\nV\n0.16 0.83 0.75\nV\n0.16 0.17 0.75\nN\n0.34 0.68 0.75\nN\n0.34 0.32 0.75\nN\n0.66 0.32 0.25\nN\n0.66 0.68 0.25\nN\n0.29 0.00 0.75\nN\n0.71 0.00 0.25\nN\n0.84 0.18 0.75\nN\n0.84 0.82 0.75\nN\n0.16 0.82 0.25\nN\n0.16 0.18 0.25\nN\n0.79 0.50 0.75\nN\n0.21 0.50 0.25", + "slices": "Li Li N N N N N N V V V V 0 4 o + o 0 6 + o o 0 6 o o o 0 5 o o + 0 7 o o o 1 6 o o o 1 3 o o - 1 7 o o o 1 7 - o o 1 2 o - o 2 8 o o o 2 8 - o o 2 10 o + o 2 11 o o o 3 11 o o + 3 9 o o o 3 9 - o o 3 10 o o o 4 9 o o o 4 8 o - o 4 10 + o o 4 10 o o o 5 8 o o o 5 11 + o o 5 11 o o o 5 9 o o - 6 10 o + o 6 11 o o + 7 9 o o - 7 8 o - o " + }, + { + "local_env": "R-3\nTi (1a) [S][Ti]([S])([S])([S])([S])[S]\nNi (1b) [S][Ni]([S])([S])([S])([S])[S]\nTi (2c) [S][Ti]([S])([S])([S])([S])[S]\nS (6f) [Ni]1[Ti@]23[S@]41[Ti]2[Ti]34", + "composition": "NiS6Ti3", + "cif_symmetrized": "data_Ti3NiS6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 17.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Ti3NiS6\n_chemical_formula_sum 'Ti9 Ni3 S18'\n_cell_volume 508.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.33 1.0\n Ti Ti1 3 0.0 0.0 0.0 1.0\n Ni Ni2 3 -0.0 0.0 0.5 1.0\n S S3 18 0.0 0.66 0.25 1.0\n", + "cif_p1": "data_Ti3NiS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 6.61\n_cell_angle_alpha 52.7\n_cell_angle_beta 52.7\n_cell_angle_gamma 52.7\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3NiS6\n_chemical_formula_sum 'Ti3 Ni1 S6'\n_cell_volume 169.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.67 0.67 0.67 1.0\n Ti Ti7 1 0.33 0.33 0.33 1.0\n Ti Ti8 1 0.0 0.0 0.0 1.0\n Ni Ni9 1 0.5 0.5 0.5 1.0\n S S0 1 0.09 0.75 0.42 1.0\n S S1 1 0.75 0.42 0.09 1.0\n S S2 1 0.42 0.09 0.75 1.0\n S S3 1 0.91 0.25 0.58 1.0\n S S4 1 0.58 0.91 0.25 1.0\n S S5 1 0.25 0.58 0.91 1.0\n", + "zmatrix": "Ti\nTi 1 5.8\nTi 2 5.6 1 180\nNi 1 2.9 2 0 3 90\nS 4 2.4 2 54 1 -59\nS 4 2.4 2 54 5 -120\nS 4 2.4 2 54 5 120\nS 4 2.4 1 54 7 -60\nS 4 2.4 1 54 8 -120\nS 4 2.4 1 54 8 120", + "mbid": "mb-log-kvrh-05462", + "atom_sequences": "Ti Ti Ti Ni S S S S S S", + "atom_sequences_plusplus": "Ti Ti Ti Ni S S S S S S 6.61 6.61 6.61 52 52 52", + "crystal_text_llm": "6.6 6.6 6.6\n52 52 52\nTi\n0.67 0.67 0.67\nTi\n0.33 0.33 0.33\nTi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nS\n0.09 0.75 0.42\nS\n0.75 0.42 0.09\nS\n0.42 0.09 0.75\nS\n0.91 0.25 0.58\nS\n0.58 0.91 0.25\nS\n0.25 0.58 0.91", + "slices": "Ti Ti Ti Ni S S S S S S 0 9 o o o 0 5 o o + 0 6 o + o 0 7 o o o 0 8 o o o 0 4 + o o 1 7 - o o 1 6 o o o 1 4 o o o 1 8 o - o 1 9 o o - 1 5 o o o 2 8 - - o 2 4 o - o 2 5 - o o 2 9 o - - 2 7 - o - 2 6 o o - 3 6 o o o 3 4 o o o 3 9 o o o 3 5 o o o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Sb][Ni]12[Sb][Ni]342([Sb]1)[Sb][Ni]4([Sb]3)[Sb]\nSb (2c) [Ni][Ni][Sb]([Ni][Ni])[Ni][Ni]", + "composition": "Ni2Sb2", + "cif_symmetrized": "data_NiSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiSb\n_chemical_formula_sum 'Ni2 Sb2'\n_cell_volume 69.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSb\n_chemical_formula_sum 'Ni2 Sb2'\n_cell_volume 69.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.6\nSb 1 2.6 2 61\nSb 2 2.6 3 82 1 130", + "mbid": "mb-log-kvrh-05465", + "atom_sequences": "Ni Ni Sb Sb", + "atom_sequences_plusplus": "Ni Ni Sb Sb 3.96 3.96 5.14 90 90 120", + "crystal_text_llm": "4.0 4.0 5.1\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "Ni Ni Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "P-3m1\nPt (1a) [Te][Pt]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Pt][Te][Pt].[Te].[Te].[Te].[Pt]", + "composition": "PtTe2", + "cif_symmetrized": "data_Te2Pt\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Te2Pt\n_chemical_formula_sum 'Te2 Pt1'\n_cell_volume 77.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 2 0.33 0.67 0.25 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Pt\n_chemical_formula_sum 'Te2 Pt1'\n_cell_volume 77.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.67 0.33 0.75 1.0\n Te Te1 1 0.33 0.67 0.25 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 3.5\nPt 2 2.7 1 95", + "mbid": "mb-log-kvrh-05469", + "atom_sequences": "Te Te Pt", + "atom_sequences_plusplus": "Te Te Pt 4.09 4.09 5.35 90 90 120", + "crystal_text_llm": "4.1 4.1 5.3\n90 90 120\nTe\n0.67 0.33 0.75\nTe\n0.33 0.67 0.25\nPt\n0.00 0.00 0.00", + "slices": "Te Te Pt 0 2 o o + 0 2 + o + 0 2 + + + 1 2 o + o 1 2 o o o 1 2 + + o " + }, + { + "local_env": "Cmc2_1\nO (2a) [Fe]1O[Fe][Ca]1.[Ca]\nCa (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4b) [Ca]O[Fe]([Ca])[Ca]\nO (4b) [Ca][Fe]12O[Fe]([Ca]1)[Ca]2\nO (4b) [Ca][Fe]12O[Fe]([Ca]1)[Ca]2\nCa (4b) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Ca6Fe4O14", + "cif_symmetrized": "data_Ca3Fe2O7\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 19.47\n_cell_length_b 5.41\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Ca3Fe2O7\n_chemical_formula_sum 'Ca12 Fe8 O28'\n_cell_volume 571.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.19 0.24 0.22 1.0\n Ca Ca1 4 0.0 0.24 0.29 1.0\n Fe Fe2 8 0.1 0.25 0.75 1.0\n O O3 8 0.08 0.03 0.04 1.0\n O O4 8 0.11 0.47 0.47 1.0\n O O5 8 0.2 0.2 0.76 1.0\n O O6 4 0.0 0.32 0.74 1.0\n", + "cif_p1": "data_Ca3Fe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.41\n_cell_length_c 10.1\n_cell_angle_alpha 105.52\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Fe2O7\n_chemical_formula_sum 'Ca6 Fe4 O14'\n_cell_volume 285.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.71 0.76 0.0 1.0\n Ca Ca1 1 0.21 0.24 0.0 1.0\n Ca Ca2 1 0.78 0.57 0.63 1.0\n Ca Ca3 1 0.28 0.43 0.37 1.0\n Ca Ca4 1 0.78 0.95 0.37 1.0\n Ca Ca5 1 0.28 0.05 0.63 1.0\n Fe Fe6 1 0.75 0.35 0.2 1.0\n Fe Fe7 1 0.25 0.65 0.8 1.0\n Fe Fe8 1 0.25 0.85 0.2 1.0\n Fe Fe9 1 0.75 0.15 0.8 1.0\n O O10 1 0.74 1.0 0.6 1.0\n O O11 1 0.24 0.0 0.4 1.0\n O O12 1 0.24 0.61 0.6 1.0\n O O13 1 0.74 0.39 0.4 1.0\n O O14 1 0.03 0.35 0.78 1.0\n O O15 1 0.53 0.65 0.22 1.0\n O O16 1 0.53 0.42 0.78 1.0\n O O17 1 0.03 0.58 0.22 1.0\n O O18 1 0.96 0.88 0.83 1.0\n O O19 1 0.46 0.12 0.17 1.0\n O O20 1 0.76 0.32 0.0 1.0\n O O21 1 0.26 0.68 0.0 1.0\n O O22 1 0.96 0.05 0.17 1.0\n O O23 1 0.46 0.95 0.83 1.0\n", + "zmatrix": "Ca\nCa 1 3.9\nCa 1 6.7 2 76\nCa 2 3.7 3 21 1 -134\nCa 1 3.7 3 24 4 121\nCa 4 3.7 3 64 5 180\nFe 4 3.0 5 54 1 51\nFe 6 3.2 3 55 4 -93\nFe 1 3.2 4 37 2 90\nFe 6 3.0 3 54 8 -96\nO 5 2.3 3 39 8 57\nO 6 2.3 4 39 7 -75\nO 8 2.0 4 11 3 114\nO 7 2.0 3 11 4 -62\nO 8 1.9 6 46 13 112\nO 9 1.9 7 10 5 -2\nO 8 1.9 10 10 3 2\nO 9 1.9 4 46 2 59\nO 3 2.5 11 71 17 -75\nO 7 2.0 2 42 4 61\nO 7 2.0 1 44 16 141\nO 9 2.0 2 44 1 51\nO 7 2.0 20 89 21 -89\nO 8 2.0 19 36 17 -178", + "mbid": "mb-log-kvrh-05471", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O O O O O 5.43 5.41 10.1 105 90 90", + "crystal_text_llm": "5.4 5.4 10.1\n105 90 90\nCa\n0.71 0.76 0.00\nCa\n0.21 0.24 0.00\nCa\n0.78 0.57 0.63\nCa\n0.28 0.43 0.37\nCa\n0.78 0.95 0.37\nCa\n0.28 0.05 0.63\nFe\n0.75 0.35 0.20\nFe\n0.25 0.65 0.80\nFe\n0.25 0.85 0.20\nFe\n0.75 0.15 0.80\nO\n0.74 1.00 0.60\nO\n0.24 0.00 0.40\nO\n0.24 0.61 0.60\nO\n0.74 0.39 0.40\nO\n0.03 0.35 0.78\nO\n0.53 0.65 0.22\nO\n0.53 0.42 0.78\nO\n0.03 0.58 0.22\nO\n0.96 0.88 0.83\nO\n0.46 0.12 0.17\nO\n0.76 0.32 0.00\nO\n0.26 0.68 0.00\nO\n0.96 0.05 0.17\nO\n0.46 0.95 0.83", + "slices": "Ca Ca Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O O O O O 0 16 o o - 0 15 o o o 0 21 o o o 0 23 o o - 0 19 o + o 0 20 o o o 0 18 o o - 0 22 o + o 1 18 - - - 1 22 - o o 1 14 o o - 1 20 - o o 1 17 o o o 1 23 o - - 1 19 o o o 1 21 o o o 2 13 o o o 2 16 o o o 2 10 o o o 2 14 + o o 2 12 + o o 2 18 o o o 3 11 o o o 3 17 o o o 3 12 o o o 3 19 o o o 3 13 o o o 3 15 o o o 4 15 o o o 4 13 o + o 4 10 o o o 4 17 + o o 4 22 o + o 4 11 + + o 5 11 o o o 5 12 o - o 5 14 o o o 5 10 o - o 5 23 o - o 5 16 o o o 6 19 o o o 6 15 o o o 6 13 o o o 6 20 o o o 6 22 o o o 6 17 + o o 7 12 o o o 7 14 o o o 7 18 - o o 7 16 o o o 7 23 o o o 7 21 o o + 8 17 o o o 8 22 - + o 8 11 o + o 8 21 o o o 8 15 o o o 8 19 o + o 9 10 o - o 9 23 o - o 9 16 o o o 9 18 o - o 9 14 + o o 9 20 o o + " + }, + { + "local_env": "P2_1/c\nAu (2a) I[Au](I)(I)I\nLi (2d) [Li]I.[I].[I].[I].[I].[I]\nI (4e) I[Au].[Li].[Au]\nI (4e) I[Au].[Li].[Li]", + "composition": "Au2I8Li2", + "cif_symmetrized": "data_LiAuI4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 7.21\n_cell_length_b 4.47\n_cell_length_c 15.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural LiAuI4\n_chemical_formula_sum 'Li2 Au2 I8'\n_cell_volume 434.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.0 0.5 1.0\n Au Au1 2 0.0 0.0 0.0 1.0\n I I2 4 0.2 0.51 0.39 1.0\n I I3 4 0.31 0.67 0.14 1.0\n", + "cif_p1": "data_LiAuI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 7.21\n_cell_length_c 13.5\n_cell_angle_alpha 91.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAuI4\n_chemical_formula_sum 'Li2 Au2 I8'\n_cell_volume 434.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Au Au10 1 0.5 0.5 0.5 1.0\n Au Au11 1 0.0 0.0 0.0 1.0\n I I2 1 0.99 0.31 0.11 1.0\n I I3 1 0.49 0.19 0.39 1.0\n I I4 1 0.01 0.69 0.89 1.0\n I I5 1 0.51 0.81 0.61 1.0\n I I6 1 0.33 0.83 0.14 1.0\n I I7 1 0.83 0.67 0.36 1.0\n I I8 1 0.67 0.17 0.86 1.0\n I I9 1 0.17 0.33 0.64 1.0\n", + "zmatrix": "Li\nLi 1 8.1\nAu 1 4.2 2 57\nAu 2 4.2 1 57 3 180\nI 2 3.0 4 90 3 59\nI 3 2.7 1 45 5 -12\nI 3 5.8 1 88 6 -168\nI 3 2.7 7 48 6 180\nI 2 3.1 5 103 3 33\nI 3 2.7 8 89 6 134\nI 7 4.8 3 63 1 67\nI 3 2.7 1 46 6 -160", + "mbid": "mb-log-kvrh-05479", + "atom_sequences": "Li Li Au Au I I I I I I I I", + "atom_sequences_plusplus": "Li Li Au Au I I I I I I I I 4.47 7.21 13.5 91 90 90", + "crystal_text_llm": "4.5 7.2 13.5\n91 90 90\nLi\n0.00 0.00 0.50\nLi\n0.50 0.50 0.00\nAu\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nI\n0.99 0.31 0.11\nI\n0.49 0.19 0.39\nI\n0.01 0.69 0.89\nI\n0.51 0.81 0.61\nI\n0.33 0.83 0.14\nI\n0.83 0.67 0.36\nI\n0.67 0.17 0.86\nI\n0.17 0.33 0.64", + "slices": "Li Li Au Au I I I I I I I I 0 9 - - o 0 7 - - o 0 7 o - o 0 5 - o o 0 5 o o o 0 11 o o o 1 4 - o o 1 4 o o o 1 6 o o - 1 6 + o - 1 8 o o o 1 10 o o - 2 5 o o o 2 11 o o o 2 9 o o o 2 7 o o o 3 10 - o - 3 4 - o o 3 6 o - - 3 8 o - o " + }, + { + "local_env": "Pnma\nSi (4c) [Si]12[Si]3[Si]1[Si]23\nSi (4c) [Si]12[Si]3[Si]1[Si]23\nBa (4c) [Si]1[Si][Si]1.[Ba][Si]1[Si][Si]1.[Si][Si].[Si][Si].[Si]\nBa (4c) [Si][Si][Ba].[Si][Si].[Si][Si].[Si].[Si].[Si]\nSi (8d) [Si]12[Si]3[Si]1[Si]23", + "composition": "Ba8Si16", + "cif_symmetrized": "data_BaSi2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.01\n_cell_length_b 6.78\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural BaSi2\n_chemical_formula_sum 'Ba8 Si16'\n_cell_volume 708.48\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.02 0.25 0.31 1.0\n Ba Ba1 4 0.16 0.75 0.09 1.0\n Si Si2 8 0.19 0.07 0.85 1.0\n Si Si3 4 0.08 0.75 0.41 1.0\n Si Si4 4 0.2 0.25 0.03 1.0\n", + "cif_p1": "data_BaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78\n_cell_length_b 9.01\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSi2\n_chemical_formula_sum 'Ba8 Si16'\n_cell_volume 708.48\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.48 0.19 1.0\n Ba Ba1 1 0.75 0.98 0.31 1.0\n Ba Ba2 1 0.25 0.52 0.81 1.0\n Ba Ba3 1 0.25 0.02 0.69 1.0\n Ba Ba4 1 0.75 0.66 0.59 1.0\n Ba Ba5 1 0.75 0.16 0.91 1.0\n Ba Ba6 1 0.25 0.34 0.41 1.0\n Ba Ba7 1 0.25 0.84 0.09 1.0\n Si Si8 1 0.75 0.08 0.59 1.0\n Si Si9 1 0.75 0.58 0.91 1.0\n Si Si10 1 0.25 0.92 0.41 1.0\n Si Si11 1 0.25 0.42 0.09 1.0\n Si Si12 1 0.75 0.3 0.47 1.0\n Si Si13 1 0.75 0.8 0.03 1.0\n Si Si14 1 0.25 0.7 0.53 1.0\n Si Si15 1 0.25 0.2 0.97 1.0\n Si Si16 1 0.93 0.31 0.65 1.0\n Si Si17 1 0.57 0.81 0.85 1.0\n Si Si18 1 0.43 0.69 0.35 1.0\n Si Si19 1 0.07 0.19 0.15 1.0\n Si Si20 1 0.07 0.69 0.35 1.0\n Si Si21 1 0.43 0.19 0.15 1.0\n Si Si22 1 0.57 0.31 0.65 1.0\n Si Si23 1 0.93 0.81 0.85 1.0\n", + "zmatrix": "Ba\nBa 1 4.7\nBa 1 7.9 2 73\nBa 3 4.7 1 73 2 180\nBa 3 4.4 2 26 1 69\nBa 4 4.4 3 63 5 70\nBa 1 4.4 4 26 3 -69\nBa 2 4.4 1 63 7 -70\nSi 4 3.6 6 54 7 52\nSi 3 3.6 5 54 6 51\nSi 2 3.6 8 54 5 -52\nSi 1 3.6 7 54 8 -51\nSi 9 2.5 7 47 5 -43\nSi 1 3.4 8 46 2 -65\nSi 11 2.5 5 47 7 43\nSi 3 3.4 6 46 4 65\nSi 13 2.4 9 60 5 35\nSi 10 2.4 3 66 5 70\nSi 15 2.4 11 60 1 -3\nSi 12 2.4 7 66 1 136\nSi 19 2.4 15 60 11 -70\nSi 20 2.4 12 60 1 -24\nSi 17 2.4 13 60 9 -70\nSi 18 2.4 10 60 5 -75", + "mbid": "mb-log-kvrh-05485", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 6.78 9.01 11.6 90 90 90", + "crystal_text_llm": "6.8 9.0 11.6\n90 90 90\nBa\n0.75 0.48 0.19\nBa\n0.75 0.98 0.31\nBa\n0.25 0.52 0.81\nBa\n0.25 0.02 0.69\nBa\n0.75 0.66 0.59\nBa\n0.75 0.16 0.91\nBa\n0.25 0.34 0.41\nBa\n0.25 0.84 0.09\nSi\n0.75 0.08 0.59\nSi\n0.75 0.58 0.91\nSi\n0.25 0.92 0.41\nSi\n0.25 0.42 0.09\nSi\n0.75 0.30 0.47\nSi\n0.75 0.80 0.03\nSi\n0.25 0.70 0.53\nSi\n0.25 0.20 0.97\nSi\n0.93 0.31 0.65\nSi\n0.57 0.81 0.85\nSi\n0.43 0.69 0.35\nSi\n0.07 0.19 0.15\nSi\n0.07 0.69 0.35\nSi\n0.43 0.19 0.15\nSi\n0.57 0.31 0.65\nSi\n0.93 0.81 0.85", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 21 o o o 0 11 o o o 0 11 + o o 0 18 o o o 0 19 + o o 0 12 o o o 0 13 o o o 0 9 o o - 0 20 + o o 1 18 o o o 1 10 o o o 1 10 + o o 1 21 o + o 1 13 o o o 1 20 + o o 1 19 + + o 1 12 o + o 1 8 o + o 2 16 - o o 2 23 - o o 2 9 - o o 2 9 o o o 2 22 o o o 2 11 o o + 2 15 o o o 2 14 o o o 2 17 o o o 3 23 - - o 3 16 - o o 3 8 - o o 3 8 o o o 3 14 o - o 3 10 o - o 3 17 o - o 3 22 o o o 3 15 o o o 4 22 o o o 4 18 o o o 4 14 o o o 4 14 + o o 4 17 o o o 4 12 o o o 4 16 o o o 4 9 o o o 4 20 + o o 4 8 o + o 4 23 o o o 5 17 o - o 5 22 o o o 5 21 o o + 5 15 o o o 5 15 + o o 5 8 o o o 5 23 o - o 5 13 o - + 5 16 o o o 5 19 + o + 5 9 o o o 6 19 o o o 6 16 - o o 6 12 - o o 6 12 o o o 6 20 o o o 6 21 o o o 6 22 o o o 6 10 o - o 6 18 o o o 6 11 o o o 6 14 o o o 7 13 - o o 7 13 o o o 7 23 - o - 7 20 o o o 7 19 o + o 7 11 o o o 7 17 o o - 7 18 o o o 7 15 o + - 7 21 o + o 7 10 o o o 8 22 o o o 8 12 o o o 8 16 o o o 9 17 o o o 9 23 o o o 9 13 o o + 10 20 o o o 10 18 o o o 10 14 o o o 11 19 o o o 11 15 o o - 11 21 o o o 12 22 o o o 12 16 o o o 13 17 o o - 13 23 o o - 14 20 o o o 14 18 o o o 15 19 o o + 15 21 o o + 16 22 o o o 17 23 o o o 18 20 o o o 19 21 o o o " + }, + { + "local_env": "R-3\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nC (2c) [O]C(=O)[O]\nO (6f) [C]=O", + "composition": "C2CaMgO6", + "cif_symmetrized": "data_CaMg(CO3)2\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 16.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CaMg(CO3)2\n_chemical_formula_sum 'Ca3 Mg3 C6 O18'\n_cell_volume 332.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.0 0.0 1.0\n Mg Mg1 3 -0.0 0.0 0.5 1.0\n C C2 6 0.0 0.0 0.24 1.0\n O O3 18 0.03 0.28 0.24 1.0\n", + "cif_p1": "data_CaMg(CO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 6.09\n_cell_angle_alpha 66.4\n_cell_angle_beta 66.4\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg(CO3)2\n_chemical_formula_sum 'Ca1 Mg1 C2 O6'\n_cell_volume 110.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n C C2 1 0.76 0.76 0.73 1.0\n C C3 1 0.24 0.24 0.27 1.0\n O O4 1 0.51 0.72 0.73 1.0\n O O5 1 0.72 0.04 0.73 1.0\n O O6 1 0.04 0.51 0.73 1.0\n O O7 1 0.49 0.28 0.27 1.0\n O O8 1 0.28 0.96 0.27 1.0\n O O9 1 0.96 0.49 0.27 1.0\n", + "zmatrix": "Ca\nMg 1 6.2\nC 2 3.1 1 178\nC 2 3.1 1 2 3 -180\nO 3 1.3 2 34 4 -164\nO 2 2.1 5 89 3 80\nO 2 2.1 5 89 6 89\nO 4 1.3 2 34 7 -168\nO 2 2.1 8 89 7 -91\nO 2 2.1 8 89 9 -89", + "mbid": "mb-log-kvrh-05487", + "atom_sequences": "Ca Mg C C O O O O O O", + "atom_sequences_plusplus": "Ca Mg C C O O O O O O 4.87 4.87 6.09 66 66 60", + "crystal_text_llm": "4.9 4.9 6.1\n66 66 60\nCa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nC\n0.76 0.76 0.73\nC\n0.24 0.24 0.27\nO\n0.51 0.72 0.73\nO\n0.72 0.04 0.73\nO\n0.04 0.51 0.73\nO\n0.49 0.28 0.27\nO\n0.28 0.96 0.27\nO\n0.96 0.49 0.27", + "slices": "Ca Mg C C O O O O O O 0 9 - - o 0 5 - o - 0 7 - o o 0 4 o - - 0 8 o - o 0 6 o o - 1 7 o o o 1 8 o o o 1 6 o o o 1 9 o o o 1 5 o o o 1 4 o o o 2 4 o o o 2 6 + o o 2 5 o + o 3 8 o - o 3 9 - o o 3 7 o o o " + }, + { + "local_env": "Pccn\nO (4c) [Sb]1O[Sb]O[Sb]O[Sb]O1.[O]\nSb (8e) [O][Sb]([O])[O].[O].[O]\nO (8e) [O][Sb]O[Sb].[O][Sb]", + "composition": "O12Sb8", + "cif_symmetrized": "data_Sb2O3\n_symmetry_space_group_name_H-M Pccn\n_cell_length_a 5.19\n_cell_length_b 12.62\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 56\n_chemical_formula_structural Sb2O3\n_chemical_formula_sum 'Sb8 O12'\n_cell_volume 361.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z'\n 4 'x+1/2, y+1/2, -z'\n 5 'x+1/2, -y, -z+1/2'\n 6 '-x+1/2, y, z+1/2'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 8 0.05 0.13 0.82 1.0\n O O1 8 0.15 0.06 0.15 1.0\n O O2 4 0.25 0.25 0.48 1.0\n", + "cif_p1": "data_Sb2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.52\n_cell_length_c 12.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2O3\n_chemical_formula_sum 'Sb8 O12'\n_cell_volume 361.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb12 1 0.95 0.82 0.87 1.0\n Sb Sb13 1 0.45 0.68 0.13 1.0\n Sb Sb14 1 0.55 0.82 0.63 1.0\n Sb Sb15 1 0.05 0.68 0.37 1.0\n Sb Sb16 1 0.05 0.18 0.13 1.0\n Sb Sb17 1 0.55 0.32 0.87 1.0\n Sb Sb18 1 0.45 0.18 0.37 1.0\n Sb Sb19 1 0.95 0.32 0.63 1.0\n O O0 1 0.75 0.98 0.75 1.0\n O O1 1 0.25 0.52 0.25 1.0\n O O2 1 0.25 0.02 0.25 1.0\n O O3 1 0.75 0.48 0.75 1.0\n O O4 1 0.85 0.15 0.94 1.0\n O O5 1 0.35 0.35 0.06 1.0\n O O6 1 0.65 0.15 0.56 1.0\n O O7 1 0.15 0.35 0.44 1.0\n O O8 1 0.15 0.85 0.06 1.0\n O O9 1 0.65 0.65 0.94 1.0\n O O10 1 0.35 0.85 0.44 1.0\n O O11 1 0.85 0.65 0.56 1.0\n", + "zmatrix": "Sb\nSb 1 9.8\nSb 1 3.7 2 19\nSb 2 3.7 3 39 1 158\nSb 2 3.4 4 71 3 133\nSb 1 3.4 3 71 4 -5\nSb 4 3.4 5 58 2 -91\nSb 3 3.4 6 58 1 91\nO 3 2.1 1 26 6 148\nO 2 2.1 4 26 5 -32\nO 5 2.1 7 26 10 -180\nO 6 2.1 8 26 3 -32\nO 6 2.0 12 99 1 -77\nO 5 2.0 2 33 10 -154\nO 8 2.0 7 27 12 68\nO 7 2.0 4 33 10 -154\nO 2 2.0 14 93 10 -99\nO 1 2.0 6 33 12 154\nO 4 2.0 3 27 16 -139\nO 3 2.0 8 33 12 154", + "mbid": "mb-log-kvrh-05488", + "atom_sequences": "Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O 5.19 5.52 12.62 90 90 90", + "crystal_text_llm": "5.2 5.5 12.6\n90 90 90\nSb\n0.95 0.82 0.87\nSb\n0.45 0.68 0.13\nSb\n0.55 0.82 0.63\nSb\n0.05 0.68 0.37\nSb\n0.05 0.18 0.13\nSb\n0.55 0.32 0.87\nSb\n0.45 0.18 0.37\nSb\n0.95 0.32 0.63\nO\n0.75 0.98 0.75\nO\n0.25 0.52 0.25\nO\n0.25 0.02 0.25\nO\n0.75 0.48 0.75\nO\n0.85 0.15 0.94\nO\n0.35 0.35 0.06\nO\n0.65 0.15 0.56\nO\n0.15 0.35 0.44\nO\n0.15 0.85 0.06\nO\n0.65 0.65 0.94\nO\n0.35 0.85 0.44\nO\n0.85 0.65 0.56", + "slices": "Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O 0 17 o o o 0 8 o o o 0 12 o + o 1 13 o o o 1 9 o o o 1 16 o o o 2 19 o o o 2 14 o + o 2 8 o o o 3 9 o o o 3 15 o o o 3 18 o o o 4 16 o - o 4 10 o o o 4 13 o o o 5 12 o o o 5 11 o o o 5 17 o o o 6 10 o o o 6 18 o - o 6 15 o o o 7 14 o o o 7 19 o o o 7 11 o o o " + }, + { + "local_env": "Cmcm\nIn (2b) [Sr]1[In][Sr][In]([In][In]1)[In]1[In]2[Sr][In][Sr][In]1[In]2\nPt (2c) [In][In][Pt]12([In])([In][In]1)[In]1[Sr][In]2[Sr]1\nIn (2c) [Sr]1[In][In]2[In]([In]1)[Pt]132[In]2[In][In]3[In]1[In]2\nSr (2c) [Sr][In]1[In]2[In][In][In][Pt@@]34[In]5[Pt@]1([In][In]1[In]2[In]([In]1)[In]4)[In]35\nIn (4f) [Sr][Pt]12([Sr])[In]3[Sr][In]1[Pt@]14[In]2[Pt@@]3([In][In][In]4)[In]1", + "composition": "In8Pt2Sr2", + "cif_symmetrized": "data_SrIn4Pt\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.61\n_cell_length_b 17.31\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SrIn4Pt\n_chemical_formula_sum 'Sr4 In16 Pt4'\n_cell_volume 608.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.13 0.25 1.0\n In In1 8 0.0 0.32 0.05 1.0\n In In2 4 0.0 0.07 0.75 1.0\n In In3 4 0.0 0.5 0.0 1.0\n Pt Pt4 4 0.0 0.22 0.75 1.0\n", + "cif_p1": "data_SrIn4Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 7.62\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIn4Pt\n_chemical_formula_sum 'Sr2 In8 Pt2'\n_cell_volume 304.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.87 0.25 0.75 1.0\n Sr Sr1 1 0.13 0.75 0.25 1.0\n In In2 1 0.68 0.05 0.37 1.0\n In In3 1 0.5 0.5 0.0 1.0\n In In4 1 0.32 0.55 0.63 1.0\n In In5 1 0.32 0.95 0.63 1.0\n In In6 1 0.68 0.45 0.37 1.0\n In In7 1 0.93 0.75 0.87 1.0\n In In8 1 0.07 0.25 0.13 1.0\n In In9 1 0.5 0.0 0.0 1.0\n Pt Pt10 1 0.22 0.25 0.45 1.0\n Pt Pt11 1 0.78 0.75 0.55 1.0\n", + "zmatrix": "Sr\nSr 1 6.2\nIn 1 3.6 2 68\nIn 2 3.7 3 53 1 143\nIn 1 3.4 2 29 3 -138\nIn 5 3.1 2 65 1 125\nIn 3 3.1 4 43 5 -28\nIn 6 3.4 5 64 1 -17\nIn 4 3.2 3 47 7 -101\nIn 9 3.2 3 58 4 70\nPt 9 2.7 5 28 3 45\nPt 8 2.7 7 28 6 -45", + "mbid": "mb-log-kvrh-05491", + "atom_sequences": "Sr Sr In In In In In In In In Pt Pt", + "atom_sequences_plusplus": "Sr Sr In In In In In In In In Pt Pt 4.61 7.62 8.96 90 104 90", + "crystal_text_llm": "4.6 7.6 9.0\n90 104 90\nSr\n0.87 0.25 0.75\nSr\n0.13 0.75 0.25\nIn\n0.68 0.05 0.37\nIn\n0.50 0.50 0.00\nIn\n0.32 0.55 0.63\nIn\n0.32 0.95 0.63\nIn\n0.68 0.45 0.37\nIn\n0.93 0.75 0.87\nIn\n0.07 0.25 0.13\nIn\n0.50 0.00 0.00\nPt\n0.22 0.25 0.45\nPt\n0.78 0.75 0.55", + "slices": "Sr Sr In In In In In In In In Pt Pt 0 2 o o o 0 5 o - o 0 5 + - o 0 9 o o + 0 9 + o + 0 10 o o o 0 10 + o o 0 6 o o o 0 4 o o o 0 4 + o o 0 3 o o + 0 3 + o + 0 7 o - o 0 7 o o o 0 8 + o + 1 8 o o o 1 8 o + o 1 3 - o o 1 3 o o o 1 6 - o o 1 6 o o o 1 9 - + o 1 9 o + o 1 7 - o - 1 2 - + o 1 2 o + o 1 11 - o o 1 11 o o o 1 4 o o o 1 5 o o o 2 9 o o o 2 5 o - o 2 5 + - o 2 8 o o o 2 8 + o o 2 10 o o o 2 10 + o o 2 11 o - o 2 6 o o o 3 8 o o o 3 8 + o o 3 4 o o - 3 7 - o - 3 7 o o - 3 9 o o o 3 9 o + o 3 6 o o o 4 10 o o o 4 6 - o o 4 6 o o o 4 11 - o o 4 11 o o o 4 7 - o o 4 7 o o o 4 5 o o o 5 11 - o o 5 11 o o o 5 7 - o o 5 7 o o o 5 10 o + o 5 9 o + + 6 8 o o o 6 8 + o o 6 10 o o o 6 10 + o o 6 11 o o o 7 11 o o o 7 9 o + + 7 9 + + + 8 9 - o o 8 9 o o o 8 10 o o o " + }, + { + "local_env": "P-1\nN (2i) [Ca][Ca][N]([Zr][Ca])([Ca])[Ca]\nN (2i) [Ca][N]1([Ca][Ca]1)[Zr]1[Ca][Ca]1\nN (2i) [Ca][N]1([Zr])[Ca][Ca]1\nN (2i) [Ca][Zr][N]([Ca])([Ca])[Ca].[Ca]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nZr (2i) [N][Zr]([N])([N])[N]", + "composition": "Ca8N8Zr2", + "cif_symmetrized": "data_Ca4ZrN4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 9.34\n_cell_angle_alpha 84.43\n_cell_angle_beta 70.79\n_cell_angle_gamma 68.53\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Ca4ZrN4\n_chemical_formula_sum 'Ca8 Zr2 N8'\n_cell_volume 311.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.05 0.74 0.43 1.0\n Ca Ca1 2 0.18 0.27 0.2 1.0\n Ca Ca2 2 0.24 0.76 0.01 1.0\n Ca Ca3 2 0.46 0.75 0.59 1.0\n Zr Zr4 2 0.39 0.28 0.77 1.0\n N N5 2 0.19 0.16 0.96 1.0\n N N6 2 0.2 0.49 0.62 1.0\n N N7 2 0.31 0.99 0.38 1.0\n N N8 2 0.42 0.51 0.2 1.0\n", + "cif_p1": "data_Ca4ZrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 9.34\n_cell_angle_alpha 84.43\n_cell_angle_beta 109.21\n_cell_angle_gamma 111.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4ZrN4\n_chemical_formula_sum 'Ca8 Zr2 N8'\n_cell_volume 311.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.82 0.27 0.2 1.0\n Ca Ca1 1 0.18 0.73 0.8 1.0\n Ca Ca2 1 0.24 0.24 0.99 1.0\n Ca Ca3 1 0.76 0.76 0.01 1.0\n Ca Ca4 1 0.05 0.26 0.57 1.0\n Ca Ca5 1 0.95 0.74 0.43 1.0\n Ca Ca6 1 0.54 0.75 0.59 1.0\n Ca Ca7 1 0.46 0.25 0.41 1.0\n Zr Zr8 1 0.61 0.28 0.77 1.0\n Zr Zr9 1 0.39 0.72 0.23 1.0\n N N10 1 0.31 0.01 0.62 1.0\n N N11 1 0.69 0.99 0.38 1.0\n N N12 1 0.81 0.16 0.96 1.0\n N N13 1 0.19 0.84 0.04 1.0\n N N14 1 0.42 0.49 0.8 1.0\n N N15 1 0.58 0.51 0.2 1.0\n N N16 1 0.2 0.51 0.38 1.0\n N N17 1 0.8 0.49 0.62 1.0\n", + "zmatrix": "Ca\nCa 1 9.0\nCa 2 3.4 1 83\nCa 1 3.4 2 83 3 180\nCa 2 3.4 3 66 1 38\nCa 1 3.4 4 66 5 -54\nCa 2 3.3 5 59 6 5\nCa 1 3.3 6 59 5 -5\nZr 8 3.2 5 59 7 70\nZr 7 3.2 6 59 8 -70\nN 9 2.1 5 51 8 -61\nN 10 2.1 6 51 7 61\nN 9 2.1 11 114 3 83\nN 10 2.1 12 114 4 -83\nN 9 2.1 2 4 7 130\nN 10 2.1 1 4 8 -130\nN 10 2.1 5 6 7 -122\nN 9 2.1 6 6 8 122", + "mbid": "mb-log-kvrh-05493", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Ca Ca Zr Zr N N N N N N N N", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Ca Ca Zr Zr N N N N N N N N 6.16 6.16 9.34 84 109 111", + "crystal_text_llm": "6.2 6.2 9.3\n84 109 111\nCa\n0.82 0.27 0.20\nCa\n0.18 0.73 0.80\nCa\n0.24 0.24 0.99\nCa\n0.76 0.76 0.01\nCa\n0.05 0.26 0.57\nCa\n0.95 0.74 0.43\nCa\n0.54 0.75 0.59\nCa\n0.46 0.25 0.41\nZr\n0.61 0.28 0.77\nZr\n0.39 0.72 0.23\nN\n0.31 0.01 0.62\nN\n0.69 0.99 0.38\nN\n0.81 0.16 0.96\nN\n0.19 0.84 0.04\nN\n0.42 0.49 0.80\nN\n0.58 0.51 0.20\nN\n0.20 0.51 0.38\nN\n0.80 0.49 0.62", + "slices": "Ca Ca Ca Ca Ca Ca Ca Ca Zr Zr N N N N N N N N 0 11 o - o 0 15 o o o 0 12 o o - 0 16 + o o 1 17 - o o 1 13 o o + 1 14 o o o 1 10 o + o 2 12 - o o 2 13 o - + 2 14 o o o 2 15 o o + 3 14 o o - 3 15 o o o 3 12 o + - 3 13 + o o 4 11 - - o 4 17 - o o 4 10 o o o 4 16 o o o 4 14 o o o 5 15 o o o 5 17 o o o 5 11 o o o 5 16 + o o 5 10 + + o 6 16 o o o 6 14 o o o 6 10 o + o 6 17 o o o 6 11 o o o 7 10 o o o 7 16 o o o 7 11 o - o 7 15 o o o 7 17 o o o 8 10 o o o 8 14 o o o 8 12 o o o 8 17 o o o 9 16 o o o 9 13 o o o 9 15 o o o 9 11 o o o " + }, + { + "local_env": "P4_2/mbc\nPb (4d) [O][Pb]([O])([O])[O].[O].[O]\nO (8g) [Pb]O[Pb].[Pb]\nPb (8h) [O][Pb]([O])[O].[O]\nO (8h) [Pb]O[Pb].[Pb].[Pb]", + "composition": "O16Pb12", + "cif_symmetrized": "data_Pb3O4\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 9.04\n_cell_length_b 9.04\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Pb3O4\n_chemical_formula_sum 'Pb12 O16'\n_cell_volume 553.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 8 0.14 0.83 0.5 1.0\n Pb Pb1 4 0.0 0.5 0.25 1.0\n O O2 8 0.09 0.37 0.5 1.0\n O O3 8 0.17 0.67 0.25 1.0\n", + "cif_p1": "data_Pb3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78\n_cell_length_b 9.04\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb3O4\n_chemical_formula_sum 'Pb12 O16'\n_cell_volume 553.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.25 0.0 0.5 1.0\n Pb Pb1 1 0.75 0.5 0.0 1.0\n Pb Pb2 1 0.75 0.0 0.5 1.0\n Pb Pb3 1 0.25 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.17 0.14 1.0\n Pb Pb5 1 0.5 0.86 0.17 1.0\n Pb Pb6 1 0.5 0.14 0.83 1.0\n Pb Pb7 1 0.0 0.83 0.86 1.0\n Pb Pb8 1 0.0 0.67 0.36 1.0\n Pb Pb9 1 0.0 0.33 0.64 1.0\n Pb Pb10 1 0.5 0.64 0.67 1.0\n Pb Pb11 1 0.5 0.36 0.33 1.0\n O O12 1 0.25 0.17 0.67 1.0\n O O13 1 0.75 0.33 0.17 1.0\n O O14 1 0.75 0.67 0.83 1.0\n O O15 1 0.25 0.83 0.33 1.0\n O O16 1 0.75 0.83 0.33 1.0\n O O17 1 0.25 0.67 0.83 1.0\n O O18 1 0.25 0.33 0.17 1.0\n O O19 1 0.75 0.17 0.67 1.0\n O O20 1 0.0 0.13 0.41 1.0\n O O21 1 0.5 0.59 0.13 1.0\n O O22 1 0.5 0.41 0.87 1.0\n O O23 1 0.0 0.87 0.59 1.0\n O O24 1 0.0 0.63 0.09 1.0\n O O25 1 0.0 0.37 0.91 1.0\n O O26 1 0.5 0.91 0.63 1.0\n O O27 1 0.5 0.09 0.37 1.0\n", + "zmatrix": "Pb\nPb 1 7.2\nPb 1 3.4 2 62\nPb 2 3.4 1 62 3 180\nPb 4 3.7 1 34 2 145\nPb 4 3.9 2 64 5 131\nPb 1 3.7 3 63 5 -131\nPb 6 7.1 7 52 1 114\nPb 4 3.9 6 64 8 14\nPb 1 3.7 9 35 7 55\nPb 8 4.2 9 59 10 72\nPb 2 3.7 4 63 1 -21\nO 1 2.2 10 34 7 0\nO 2 2.2 12 34 4 -139\nO 11 2.3 7 84 8 107\nO 6 2.3 9 23 11 -63\nO 6 2.3 16 98 11 -18\nO 11 2.3 8 23 15 66\nO 4 2.2 5 34 12 0\nO 3 2.2 7 34 13 118\nO 1 2.2 5 33 10 29\nO 4 2.2 2 41 6 -29\nO 7 2.4 11 26 18 -49\nO 8 2.4 9 26 16 49\nO 4 2.2 9 33 16 -104\nO 10 2.4 13 89 18 -57\nO 11 2.4 18 89 15 -89\nO 1 2.2 3 41 12 29", + "mbid": "mb-log-kvrh-05494", + "atom_sequences": "Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O 6.78 9.04 9.04 90 90 90", + "crystal_text_llm": "6.8 9.0 9.0\n90 90 90\nPb\n0.25 0.00 0.50\nPb\n0.75 0.50 0.00\nPb\n0.75 0.00 0.50\nPb\n0.25 0.50 0.00\nPb\n0.00 0.17 0.14\nPb\n0.50 0.86 0.17\nPb\n0.50 0.14 0.83\nPb\n0.00 0.83 0.86\nPb\n0.00 0.67 0.36\nPb\n0.00 0.33 0.64\nPb\n0.50 0.64 0.67\nPb\n0.50 0.36 0.33\nO\n0.25 0.17 0.67\nO\n0.75 0.33 0.17\nO\n0.75 0.67 0.83\nO\n0.25 0.83 0.33\nO\n0.75 0.83 0.33\nO\n0.25 0.67 0.83\nO\n0.25 0.33 0.17\nO\n0.75 0.17 0.67\nO\n0.00 0.13 0.41\nO\n0.50 0.59 0.13\nO\n0.50 0.41 0.87\nO\n0.00 0.87 0.59\nO\n0.00 0.63 0.09\nO\n0.00 0.37 0.91\nO\n0.50 0.91 0.63\nO\n0.50 0.09 0.37", + "slices": "Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O 0 23 o - o 0 20 o o o 0 15 o - o 0 26 o - o 0 27 o o o 0 12 o o o 1 22 o o - 1 21 o o o 1 25 + o - 1 13 o o o 1 14 o o - 1 24 + o o 2 26 o - o 2 27 o o o 2 16 o - o 2 23 + - o 2 20 + o o 2 19 o o o 3 25 o o - 3 24 o o o 3 22 o o - 3 18 o o o 3 17 o o - 3 21 o o o 4 13 - o o 4 20 o o o 4 18 o o o 5 15 o o o 5 21 o o o 5 16 o o o 6 12 o o o 6 19 o o o 6 22 o o o 7 14 - o o 7 17 o o o 7 23 o o o 8 16 - o o 8 24 o o o 8 15 o o o 9 19 - o o 9 12 o o o 9 25 o o o 10 17 o o o 10 26 o o o 10 14 o o o 11 18 o o o 11 13 o o o 11 27 o o o " + }, + { + "local_env": "Pmmn\nV (2a) [O][V](Br)(Br)([O])([O])[O]\nBr (2b) Br[V][V](Br)Br\nO (2b) [V]O[V].[V][V]", + "composition": "Br2O2V2", + "cif_symmetrized": "data_VBrO\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.47\n_cell_length_b 3.85\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural VBrO\n_chemical_formula_sum 'V2 Br2 O2'\n_cell_volume 121.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.6 1.0\n Br Br1 2 0.0 0.5 0.19 1.0\n O O2 2 0.0 0.5 0.54 1.0\n", + "cif_p1": "data_VBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.85\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBrO\n_chemical_formula_sum 'V2 Br2 O2'\n_cell_volume 121.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.75 0.75 0.9 1.0\n V V3 1 0.25 0.25 0.1 1.0\n Br Br4 1 0.25 0.75 0.69 1.0\n Br Br5 1 0.75 0.25 0.31 1.0\n O O0 1 0.75 0.25 0.96 1.0\n O O1 1 0.25 0.75 0.04 1.0\n", + "zmatrix": "V\nV 1 7.7\nBr 1 2.6 2 32\nBr 2 2.6 3 46 1 0\nO 1 2.0 3 102 4 -73\nO 2 2.0 4 102 3 73", + "mbid": "mb-log-kvrh-05500", + "atom_sequences": "V V Br Br O O", + "atom_sequences_plusplus": "V V Br Br O O 3.47 3.85 9.05 90 90 90", + "crystal_text_llm": "3.5 3.9 9.0\n90 90 90\nV\n0.75 0.75 0.90\nV\n0.25 0.25 0.10\nBr\n0.25 0.75 0.69\nBr\n0.75 0.25 0.31\nO\n0.75 0.25 0.96\nO\n0.25 0.75 0.04", + "slices": "V V Br Br O O 0 5 o o + 0 5 + o + 0 4 o o o 0 4 o + o 0 2 + o o 0 2 o o o 1 4 - o - 1 4 o o - 1 5 o - o 1 5 o o o 1 3 o o o 1 3 - o o " + }, + { + "local_env": "Cmc2_1\nN (2a) [Mg][N]([P])([P])[Mg]\nP (2a) [N][P]([N])([N])[N]\nN (4b) [Mg][N]([P])([Mg])[Mg]\nMg (4b) [N][Mg][N].[N].[N].[N]", + "composition": "Mg4N6P2", + "cif_symmetrized": "data_Mg2PN3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 9.78\n_cell_length_b 5.69\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Mg2PN3\n_chemical_formula_sum 'Mg8 P4 N12'\n_cell_volume 265.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 8 0.16 0.33 0.97 1.0\n P P1 4 0.0 0.16 0.49 1.0\n N N2 8 0.14 0.3 0.42 1.0\n N N3 4 0.0 0.11 0.84 1.0\n", + "cif_p1": "data_Mg2PN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 119.61\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2PN3\n_chemical_formula_sum 'Mg4 P2 N6'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.47 0.83 0.5 1.0\n Mg Mg7 1 0.47 0.5 0.83 1.0\n Mg Mg8 1 0.97 0.17 0.5 1.0\n Mg Mg9 1 0.97 0.5 0.17 1.0\n P P10 1 0.49 0.16 0.16 1.0\n P P11 1 0.99 0.84 0.84 1.0\n N N0 1 0.34 0.89 0.89 1.0\n N N1 1 0.84 0.11 0.11 1.0\n N N2 1 0.42 0.16 0.44 1.0\n N N3 1 0.92 0.84 0.56 1.0\n N N4 1 0.42 0.44 0.16 1.0\n N N5 1 0.92 0.56 0.84 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 2 3.0 1 90\nMg 1 3.0 3 46 2 180\nP 4 3.0 3 57 1 -62\nP 2 3.1 1 59 3 60\nN 2 2.1 1 42 6 94\nN 5 1.7 3 45 4 50\nN 5 1.6 2 32 3 89\nN 6 1.6 4 32 1 -49\nN 5 1.6 1 32 4 -89\nN 6 1.6 3 32 2 49", + "mbid": "mb-log-kvrh-05504", + "atom_sequences": "Mg Mg Mg Mg P P N N N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg P P N N N N N N 4.76 5.66 5.66 119 90 90", + "crystal_text_llm": "4.8 5.7 5.7\n119 90 90\nMg\n0.47 0.83 0.50\nMg\n0.47 0.50 0.83\nMg\n0.97 0.17 0.50\nMg\n0.97 0.50 0.17\nP\n0.49 0.16 0.16\nP\n0.99 0.84 0.84\nN\n0.34 0.89 0.89\nN\n0.84 0.11 0.11\nN\n0.42 0.16 0.44\nN\n0.92 0.84 0.56\nN\n0.42 0.44 0.16\nN\n0.92 0.56 0.84", + "slices": "Mg Mg Mg Mg P P N N N N N N 0 10 o o o 0 8 o + o 0 6 o o o 0 9 o o o 1 8 o o o 1 10 o o + 1 6 o o o 1 11 o o o 2 7 o o o 2 9 o - o 2 11 o o o 2 8 + o o 3 7 o o o 3 11 o o - 3 9 o o o 3 10 + o o 4 6 o - - 4 10 o o o 4 8 o o o 4 7 o o o 5 9 o o o 5 11 o o o 5 7 o + + 5 6 + o o " + }, + { + "local_env": "Ibam\nSi (2b) [P][Si]([P])([P])[P]\nCs (4j) [Cs][P][Si]1[P][Si]([P]1)[P].[Cs][P][Cs].[Cs][P][Cs]\nP (4j) [Si][P][Si]", + "composition": "Cs4P4Si2", + "cif_symmetrized": "data_Cs2SiP2\n_symmetry_space_group_name_H-M Ibam\n_cell_length_a 7.68\n_cell_length_b 14.37\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 72\n_chemical_formula_structural Cs2SiP2\n_chemical_formula_sum 'Cs8 Si4 P8'\n_cell_volume 687.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z+1/2'\n 6 '-x, y, z+1/2'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 8 0.17 0.15 0.5 1.0\n Si Si1 4 0.0 0.5 0.25 1.0\n P P2 8 0.15 0.41 0.5 1.0\n", + "cif_p1": "data_Cs2SiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.23\n_cell_length_b 7.68\n_cell_length_c 8.72\n_cell_angle_alpha 116.12\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2SiP2\n_chemical_formula_sum 'Cs4 Si2 P4'\n_cell_volume 343.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.15 0.97 0.29 1.0\n Cs Cs7 1 0.85 0.03 0.71 1.0\n Cs Cs8 1 0.35 0.68 0.71 1.0\n Cs Cs9 1 0.65 0.32 0.29 1.0\n Si Si0 1 0.75 0.5 0.0 1.0\n Si Si1 1 0.25 0.5 0.0 1.0\n P P2 1 0.59 0.73 0.17 1.0\n P P3 1 0.91 0.56 0.83 1.0\n P P4 1 0.09 0.44 0.17 1.0\n P P5 1 0.41 0.27 0.83 1.0\n", + "zmatrix": "Cs\nCs 1 9.9\nCs 1 4.9 2 26\nCs 3 4.5 2 54 1 0\nSi 4 3.6 1 69 3 -163\nSi 5 3.1 4 65 1 -36\nP 5 2.3 6 47 1 8\nP 3 3.5 2 37 4 -80\nP 6 2.3 4 69 1 -64\nP 2 3.5 3 37 8 132", + "mbid": "mb-log-kvrh-05507", + "atom_sequences": "Cs Cs Cs Cs Si Si P P P P", + "atom_sequences_plusplus": "Cs Cs Cs Cs Si Si P P P P 6.23 7.68 8.72 116 110 90", + "crystal_text_llm": "6.2 7.7 8.7\n116 110 89\nCs\n0.15 0.97 0.29\nCs\n0.85 0.03 0.71\nCs\n0.35 0.68 0.71\nCs\n0.65 0.32 0.29\nSi\n0.75 0.50 0.00\nSi\n0.25 0.50 0.00\nP\n0.59 0.73 0.17\nP\n0.91 0.56 0.83\nP\n0.09 0.44 0.17\nP\n0.41 0.27 0.83", + "slices": "Cs Cs Cs Cs Si Si P P P P 0 4 - o o 0 7 - o - 0 6 - o o 0 6 o o o 0 8 o + o 0 8 o o o 0 3 - + o 0 3 o + o 0 5 o o o 0 9 o + o 1 6 o - o 1 2 o - o 1 2 + - o 1 7 o o o 1 7 o - o 1 4 o o + 1 9 o o o 1 9 + o o 1 8 + o + 1 5 + o + 2 8 o o o 2 5 o o + 2 7 - o o 2 7 o o o 2 9 o + o 2 9 o o o 2 4 o o + 2 6 o o + 3 9 o o - 3 8 o o o 3 8 + o o 3 6 o o o 3 6 o - o 3 5 o o o 3 4 o o o 3 7 o o o 4 9 o o - 4 6 o o o 4 8 + o o 4 7 o o - 5 8 o o o 5 7 - o - 5 9 o o - 5 6 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Ca][Si@]12[Ca][Si]([Ca]1)[Si]2([Li])([Li])([Li])[Ca]\nSi (4c) [Ca][Si]1[Ca][Si@]([Si]1([Li])([Ca])[Ca])([Li])[Ca]\nLi (4c) [Li][Si]1[Ca][Si][Ca]1.[Li][Si][Si][Si][Li]\nCa (4c) [Si]1[Si][Si][Ca]1.[Li][Si][Si][Si][Li].[Li][Si][Si][Si][Li]", + "composition": "Ca4Li4Si8", + "cif_symmetrized": "data_LiCaSi2\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.93\n_cell_length_b 3.81\n_cell_length_c 10.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural LiCaSi2\n_chemical_formula_sum 'Li4 Ca4 Si8'\n_cell_volume 322.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.75 0.61 1.0\n Ca Ca1 4 0.14 0.25 0.86 1.0\n Si Si2 4 0.17 0.25 0.17 1.0\n Si Si3 4 0.23 0.25 0.57 1.0\n", + "cif_p1": "data_LiCaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 7.93\n_cell_length_c 10.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCaSi2\n_chemical_formula_sum 'Li4 Ca4 Si8'\n_cell_volume 322.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 1.0 0.61 1.0\n Li Li1 1 0.25 0.5 0.89 1.0\n Li Li2 1 0.75 0.5 0.11 1.0\n Li Li3 1 0.75 0.0 0.39 1.0\n Ca Ca4 1 0.75 0.36 0.64 1.0\n Ca Ca5 1 0.25 0.14 0.14 1.0\n Ca Ca6 1 0.75 0.86 0.86 1.0\n Ca Ca7 1 0.25 0.64 0.36 1.0\n Si Si8 1 0.25 0.67 0.67 1.0\n Si Si9 1 0.25 0.17 0.83 1.0\n Si Si10 1 0.75 0.27 0.93 1.0\n Si Si11 1 0.25 0.23 0.43 1.0\n Si Si12 1 0.75 0.33 0.33 1.0\n Si Si13 1 0.75 0.77 0.57 1.0\n Si Si14 1 0.25 0.73 0.07 1.0\n Si Si15 1 0.75 0.83 0.17 1.0\n", + "zmatrix": "Li\nLi 1 4.9\nLi 1 6.9 2 90\nLi 3 4.9 2 54 1 180\nCa 2 3.5 4 22 1 -55\nCa 4 3.5 3 45 5 129\nCa 1 3.5 2 45 5 -94\nCa 3 3.5 1 22 5 69\nSi 2 2.6 1 23 5 -34\nSi 2 2.7 5 61 9 135\nSi 10 2.4 2 63 5 76\nSi 4 2.7 5 52 6 -30\nSi 12 2.4 3 28 4 47\nSi 9 2.4 1 63 8 65\nSi 3 2.7 8 62 13 165\nSi 15 2.4 3 65 8 73", + "mbid": "mb-log-kvrh-05514", + "atom_sequences": "Li Li Li Li Ca Ca Ca Ca Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Li Li Li Li Ca Ca Ca Ca Si Si Si Si Si Si Si Si 3.81 7.93 10.67 90 90 90", + "crystal_text_llm": "3.8 7.9 10.7\n90 90 90\nLi\n0.25 1.00 0.61\nLi\n0.25 0.50 0.89\nLi\n0.75 0.50 0.11\nLi\n0.75 0.00 0.39\nCa\n0.75 0.36 0.64\nCa\n0.25 0.14 0.14\nCa\n0.75 0.86 0.86\nCa\n0.25 0.64 0.36\nSi\n0.25 0.67 0.67\nSi\n0.25 0.17 0.83\nSi\n0.75 0.27 0.93\nSi\n0.25 0.23 0.43\nSi\n0.75 0.33 0.33\nSi\n0.75 0.77 0.57\nSi\n0.25 0.73 0.07\nSi\n0.75 0.83 0.17", + "slices": "Li Li Li Li Ca Ca Ca Ca Si Si Si Si Si Si Si Si 0 13 - o o 0 13 o o o 0 3 - + o 0 3 o + o 0 8 o o o 0 11 o + o 0 9 o + o 0 4 o + o 0 4 - + o 0 6 o o o 0 6 - o o 1 10 - o o 1 10 o o o 1 2 - o + 1 2 o o + 1 9 o o o 1 8 o o o 1 14 o o + 1 4 o o o 1 4 - o o 1 6 o o o 1 6 - o o 2 14 o o o 2 14 + o o 2 10 o o - 2 12 o o o 2 15 o o o 2 5 + o o 2 5 o o o 2 7 + o o 2 7 o o o 3 11 o o o 3 11 + o o 3 15 o - o 3 13 o - o 3 12 o o o 3 5 + o o 3 5 o o o 3 7 + - o 3 7 o - o 4 11 o o o 4 11 + o o 4 9 o o o 4 9 + o o 4 8 o o o 4 8 + o o 4 4 + o o 4 12 o o o 4 10 o o o 4 13 o o o 5 15 - - o 5 15 o - o 5 10 - o - 5 10 o o - 5 12 - o o 5 12 o o o 5 5 + o o 5 14 o - o 5 9 o o - 5 11 o o o 6 8 o o o 6 8 + o o 6 14 o o + 6 14 + o + 6 9 o + o 6 9 + + o 6 6 + o o 6 13 o o o 6 15 o o + 6 10 o + o 7 12 - o o 7 12 o o o 7 15 - o o 7 15 o o o 7 13 - o o 7 13 o o o 7 7 + o o 7 11 o o o 7 14 o o o 7 8 o o o 8 13 - o o 8 13 o o o 9 10 - o o 9 10 o o o 11 12 - o o 11 12 o o o 14 15 - o o 14 15 o o o " + }, + { + "local_env": "I4/mmm\nCa (2c) [Ca][Bi]1[Ca][Bi]([Ca]1)[Ca][Bi]1[Ca][Bi]([Ca]1)[Ca].[Ca].[Ca]\nCa (2e) [Bi][Ca][Bi]1[Ca][Bi][Ca][Bi][Ca][Bi][Ca]1\nBi (2e) [Ca][Ca][Ca][Bi]([Ca][Ca])[Ca].[Ca].[Ca].[Ca]", + "composition": "Bi2Ca4", + "cif_symmetrized": "data_Ca2Bi\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca2Bi\n_chemical_formula_sum 'Ca8 Bi4'\n_cell_volume 404.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.33 1.0\n Ca Ca1 4 0.0 0.5 0.0 1.0\n Bi Bi2 4 0.0 0.0 0.14 1.0\n", + "cif_p1": "data_Ca2Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 9.16\n_cell_angle_alpha 105.46\n_cell_angle_beta 105.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Bi\n_chemical_formula_sum 'Ca4 Bi2'\n_cell_volume 202.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.67 0.35 1.0\n Ca Ca1 1 0.5 0.0 0.0 1.0\n Ca Ca2 1 0.33 0.33 0.65 1.0\n Ca Ca3 1 0.0 0.5 0.0 1.0\n Bi Bi4 1 0.14 0.14 0.27 1.0\n Bi Bi5 1 0.86 0.86 0.73 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 1 4.3 2 96\nCa 2 3.5 1 63 3 93\nBi 3 3.2 2 24 4 48\nBi 1 3.2 3 53 5 180", + "mbid": "mb-log-kvrh-05527", + "atom_sequences": "Ca Ca Ca Ca Bi Bi", + "atom_sequences_plusplus": "Ca Ca Ca Ca Bi Bi 4.88 4.88 9.16 105 105 90", + "crystal_text_llm": "4.9 4.9 9.2\n105 105 90\nCa\n0.67 0.67 0.35\nCa\n0.50 0.00 0.00\nCa\n0.33 0.33 0.65\nCa\n0.00 0.50 0.00\nBi\n0.14 0.14 0.27\nBi\n0.86 0.86 0.73", + "slices": "Ca Ca Ca Ca Bi Bi 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 5 o o o 1 2 o - - 1 2 o o - 1 5 - - - 1 5 o - - 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 4 o o o 1 4 + o o 2 4 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 3 o o + 2 3 + o + 3 5 - - - 3 5 - o - 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P4/nmm\nMg (2a) [Ba][Pb@]12[Mg][Pb@@]3([Ba])[Mg][Pb@@]4([Mg]2)[Ba][Pb@]([Mg]1)([Mg]3)[Ba]4\nPb (2b) [Ba][Pb]1([Ba])[Mg][Pb][Mg][Pb][Mg]1.[Ba][Pb]1[Mg][Pb][Ba]1\nPb (2c) [Ba][Mg][Pb]([Mg])([Mg])[Mg].[Mg].[Ba].[Ba].[Ba]\nMg (2c) [Pb][Ba][Pb][Ba][Pb@]12[Mg][Pb]([Ba]1)[Ba]2.[Pb]\nBa (2c) [Pb][Mg][Pb]1[Mg][Pb]([Mg][Pb])[Mg][Pb]2=[Mg][Pb](=[Mg][Pb]=[Mg]2)[Mg]1.[Ba].[Pb]", + "composition": "Ba2Mg4Pb4", + "cif_symmetrized": "data_Ba(MgPb)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 12.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Ba(MgPb)2\n_chemical_formula_sum 'Ba2 Mg4 Pb4'\n_cell_volume 314.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.75 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Mg Mg2 2 0.0 0.5 0.36 1.0\n Pb Pb3 2 0.0 0.0 0.5 1.0\n Pb Pb4 2 0.0 0.5 0.13 1.0\n", + "cif_p1": "data_Ba(MgPb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 12.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MgPb)2\n_chemical_formula_sum 'Ba2 Mg4 Pb4'\n_cell_volume 314.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.75 0.75 1.0\n Ba Ba1 1 0.25 0.25 0.25 1.0\n Mg Mg2 1 0.25 0.25 0.64 1.0\n Mg Mg3 1 0.75 0.75 0.36 1.0\n Mg Mg4 1 0.25 0.75 0.0 1.0\n Mg Mg5 1 0.75 0.25 0.0 1.0\n Pb Pb6 1 0.25 0.25 0.87 1.0\n Pb Pb7 1 0.75 0.75 0.13 1.0\n Pb Pb8 1 0.75 0.25 0.5 1.0\n Pb Pb9 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 7.1\nMg 1 3.8 2 39\nMg 2 3.8 1 39 3 -180\nMg 2 4.0 4 83 3 154\nMg 5 3.6 2 64 4 86\nPb 3 2.9 1 69 4 180\nPb 4 2.9 5 29 6 49\nPb 4 3.0 3 36 2 -90\nPb 4 3.0 3 36 9 180", + "mbid": "mb-log-kvrh-05528", + "atom_sequences": "Ba Ba Mg Mg Mg Mg Pb Pb Pb Pb", + "atom_sequences_plusplus": "Ba Ba Mg Mg Mg Mg Pb Pb Pb Pb 5.03 5.03 12.44 90 90 90", + "crystal_text_llm": "5.0 5.0 12.4\n90 90 90\nBa\n0.75 0.75 0.75\nBa\n0.25 0.25 0.25\nMg\n0.25 0.25 0.64\nMg\n0.75 0.75 0.36\nMg\n0.25 0.75 0.00\nMg\n0.75 0.25 0.00\nPb\n0.25 0.25 0.87\nPb\n0.75 0.75 0.13\nPb\n0.75 0.25 0.50\nPb\n0.25 0.75 0.50", + "slices": "Ba Ba Mg Mg Mg Mg Pb Pb Pb Pb 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 9 o o o 0 9 + o o 0 4 o o + 0 4 + o + 0 8 o o o 0 8 o + o 0 5 o o + 0 5 o + + 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 4 o - o 1 4 o o o 1 9 o - o 1 9 o o o 2 8 - o o 2 8 o o o 2 9 o - o 2 9 o o o 2 6 o o o 3 9 o o o 3 9 + o o 3 8 o o o 3 8 o + o 3 7 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 4 7 - o o 4 7 o o o 4 6 o o - 4 6 o + - 5 6 o o - 5 6 + o - 5 7 o - o 5 7 o o o 8 9 o - o 8 9 o o o 8 9 + - o 8 9 + o o " + }, + { + "local_env": "P2_1/m\nTi (2e) [S][Ti]12([S])(SS2)SS1.[S].[S]\nS (2e) [S][Ti]12([S])S[Ti@@]34[S@@]52[Ti@]3(S1)S[Ti]5(S4)([S])[S]\nS (2e) [Ti]12[Ti]3[S@@]1[S@@]23\nS (2e) [Ti]12[Ti]3[S@@]1[S@@]23", + "composition": "S6Ti2", + "cif_symmetrized": "data_TiS3\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.03\n_cell_length_b 3.42\n_cell_length_c 9.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 95.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti2 S6'\n_cell_volume 162.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.28 0.75 0.64 1.0\n S S1 2 0.1 0.25 0.8 1.0\n S S2 2 0.24 0.25 0.45 1.0\n S S3 2 0.49 0.75 0.2 1.0\n", + "cif_p1": "data_TiS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.03\n_cell_length_c 9.52\n_cell_angle_alpha 84.23\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti2 S6'\n_cell_volume 162.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.25 0.72 0.64 1.0\n Ti Ti7 1 0.75 0.28 0.36 1.0\n S S0 1 0.25 0.1 0.2 1.0\n S S1 1 0.75 0.9 0.8 1.0\n S S2 1 0.75 0.76 0.45 1.0\n S S3 1 0.25 0.24 0.55 1.0\n S S4 1 0.75 0.49 0.8 1.0\n S S5 1 0.25 0.51 0.2 1.0\n", + "zmatrix": "Ti\nTi 1 4.0\nS 2 2.5 1 111\nS 1 2.5 2 111 3 -180\nS 1 2.5 2 40 4 58\nS 2 2.5 1 40 5 -180\nS 4 2.0 1 66 6 -18\nS 3 2.0 2 66 5 18", + "mbid": "mb-log-kvrh-05538", + "atom_sequences": "Ti Ti S S S S S S", + "atom_sequences_plusplus": "Ti Ti S S S S S S 3.42 5.03 9.52 84 90 90", + "crystal_text_llm": "3.4 5.0 9.5\n84 90 90\nTi\n0.25 0.72 0.64\nTi\n0.75 0.28 0.36\nS\n0.25 0.10 0.20\nS\n0.75 0.90 0.80\nS\n0.75 0.76 0.45\nS\n0.25 0.24 0.55\nS\n0.75 0.49 0.80\nS\n0.25 0.51 0.20", + "slices": "Ti Ti S S S S S S 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 3 - o o 0 3 o o o 0 5 o o o 0 5 o + o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o - o 1 4 o o o 2 7 o o o 3 6 o o o " + }, + { + "local_env": "P4/mbm\nIn (2a) [In]12[Ge@@]34[Ce]5[Ce@@]63[Ge@@]31[Ce]1[Ce@]74[Ge@]42[Ce@]27[Ce]1[Ge@]12[Ce@@]63[Ce@]541\nGe (4g) [In]12[Ce@@]34[Ge@]51[In]1[Ce]6[Ce]782[Ce]3[Ce@]24[Ge@@]57[Ce]1682\nCe (4h) [In]1[Ge]2[In][Ge]3[Ge]1[Ce]1423[Ge]2[In][Ge]4[Ge]1[In]2", + "composition": "Ce4Ge4In2", + "cif_symmetrized": "data_Ce2InGe2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Ce2InGe2\n_chemical_formula_sum 'Ce4 In2 Ge4'\n_cell_volume 245.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.18 0.68 0.5 1.0\n In In1 2 0.0 0.0 0.0 1.0\n Ge Ge2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Ce2InGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 7.5\n_cell_length_c 7.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2InGe2\n_chemical_formula_sum 'Ce4 In2 Ge4'\n_cell_volume 245.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.82 0.32 1.0\n Ce Ce1 1 0.5 0.68 0.82 1.0\n Ce Ce2 1 0.5 0.32 0.18 1.0\n Ce Ce3 1 0.5 0.18 0.68 1.0\n In In4 1 0.0 0.0 0.0 1.0\n In In5 1 0.0 0.5 0.5 1.0\n Ge Ge6 1 0.0 0.88 0.62 1.0\n Ge Ge7 1 0.0 0.12 0.38 1.0\n Ge Ge8 1 0.0 0.38 0.88 1.0\n Ge Ge9 1 0.0 0.62 0.12 1.0\n", + "zmatrix": "Ce\nCe 1 3.9\nCe 1 3.9 2 90\nCe 3 3.9 2 45 1 180\nIn 3 3.5 4 101 1 -141\nIn 1 3.5 2 56 3 48\nGe 6 3.0 2 55 1 -65\nGe 5 3.0 6 28 3 109\nGe 6 3.0 4 55 2 -65\nGe 6 3.0 1 55 3 -65", + "mbid": "mb-log-kvrh-05550", + "atom_sequences": "Ce Ce Ce Ce In In Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ce Ce Ce Ce In In Ge Ge Ge Ge 4.37 7.5 7.5 90 90 90", + "crystal_text_llm": "4.4 7.5 7.5\n90 90 90\nCe\n0.50 0.82 0.32\nCe\n0.50 0.68 0.82\nCe\n0.50 0.32 0.18\nCe\n0.50 0.18 0.68\nIn\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nGe\n0.00 0.88 0.62\nGe\n0.00 0.12 0.38\nGe\n0.00 0.38 0.88\nGe\n0.00 0.62 0.12", + "slices": "Ce Ce Ce Ce In In Ge Ge Ge Ge 0 9 o o o 0 9 + o o 0 5 o o o 0 5 + o o 0 4 o + o 0 4 + + o 0 7 o + o 0 7 + + o 0 6 o o o 0 6 + o o 0 3 o + o 1 5 o o o 1 5 + o o 1 9 o o + 1 9 + o + 1 8 o o o 1 8 + o o 1 6 o o o 1 6 + o o 1 4 o + + 1 4 + + + 1 2 o o + 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 9 o o o 2 9 + o o 2 8 o o - 2 8 + o - 2 5 o o o 2 5 + o o 3 7 o o o 3 7 + o o 3 6 o - o 3 6 + - o 3 4 o o + 3 4 + o + 3 5 o o o 3 5 + o o 3 8 o o o 3 8 + o o 4 6 o - - 4 9 o - o 4 8 o o - 4 7 o o o 5 7 o o o 5 8 o o o 5 9 o o o 5 6 o o o 6 7 o + o 8 9 o o + " + }, + { + "local_env": "P6_3/mmc\nHf (2d) [Hf]1234[Hf]567[Hf]891[Hf]1%1045[Hf]45%11[Hf@@]%122[Hf@@]34[Hf@@]27[Hf@@]36[Hf@@]48[Hf@@]9%12[Hf]154[Hf]%10%1123", + "composition": "Hf2", + "cif_symmetrized": "data_Hf\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf2\n_cell_volume 44.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf2\n_cell_volume 44.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.25 1.0\n Hf Hf1 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "Hf\nHf 1 3.1", + "mbid": "mb-log-kvrh-05587", + "atom_sequences": "Hf Hf", + "atom_sequences_plusplus": "Hf Hf 3.2 3.2 5.08 90 90 120", + "crystal_text_llm": "3.2 3.2 5.1\n90 90 119\nHf\n0.67 0.33 0.25\nHf\n0.33 0.67 0.75", + "slices": "Hf Hf 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Cmcm\nIn (2c) Br[In].[Br].[Br].[Br].[Br].[Br].[Br].[In].[In]\nBr (2c) Br[In].[In].[In].[In].[In].[In].[In]", + "composition": "Br2In2", + "cif_symmetrized": "data_InBr\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.61\n_cell_length_b 12.62\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural InBr\n_chemical_formula_sum 'In4 Br4'\n_cell_volume 273.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.39 0.25 1.0\n Br Br1 4 0.0 0.15 0.25 1.0\n", + "cif_p1": "data_InBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.69\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBr\n_chemical_formula_sum 'In2 Br2'\n_cell_volume 136.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In2 1 0.61 0.25 0.22 1.0\n In In3 1 0.39 0.75 0.78 1.0\n Br Br0 1 0.85 0.25 0.7 1.0\n Br Br1 1 0.15 0.75 0.3 1.0\n", + "zmatrix": "In\nIn 1 4.8\nBr 1 3.1 2 43\nBr 2 3.1 1 43 3 180", + "mbid": "mb-log-kvrh-05590", + "atom_sequences": "In In Br Br", + "atom_sequences_plusplus": "In In Br Br 4.61 4.69 6.72 90 110 90", + "crystal_text_llm": "4.6 4.7 6.7\n90 110 90\nIn\n0.61 0.25 0.22\nIn\n0.39 0.75 0.78\nBr\n0.85 0.25 0.70\nBr\n0.15 0.75 0.30", + "slices": "In In Br Br 0 1 o - - 0 1 o o - 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nTc (2c) [Tc]1234[Tc]567[Tc]891[Tc]1%1045[Tc]45%11[Tc@@]%122[Tc@]34[Tc@@]27[Tc@@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123", + "composition": "Tc2", + "cif_symmetrized": "data_Tc\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc2\n_cell_volume 29.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc2\n_cell_volume 29.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.33 0.67 0.25 1.0\n Tc Tc1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Tc\nTc 1 2.7", + "mbid": "mb-log-kvrh-05608", + "atom_sequences": "Tc Tc", + "atom_sequences_plusplus": "Tc Tc 2.76 2.76 4.42 90 90 120", + "crystal_text_llm": "2.8 2.8 4.4\n90 90 120\nTc\n0.33 0.67 0.25\nTc\n0.67 0.33 0.75", + "slices": "Tc Tc 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Cmcm\nTi (2c) [N][Ti]([Zn])([N])([N])[N]\nTi (2c) [N][Ti]([Zn])([Zn])([Zn])([Zn])[N]\nN (2c) [Ti]1[Ti@]23[Ti][Ti@@]41[N@]3([Ti]2)[Ti]4\nZn (2c) [Zn]12[Ti]345[Zn]678[Ti@@]91[Zn]1%10%11[Ti@@]%122[Ti]2%133[Ti]346[Zn]5712[Ti]%11%12%13[Zn]3[Ti@]89%10", + "composition": "N2Ti4Zn2", + "cif_symmetrized": "data_Ti2ZnN\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.99\n_cell_length_b 16.44\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ti2ZnN\n_chemical_formula_sum 'Ti8 Zn4 N4'\n_cell_volume 205.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.21 0.25 1.0\n Ti Ti1 4 0.0 0.39 0.25 1.0\n Zn Zn2 4 0.0 0.04 0.25 1.0\n N N3 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_Ti2ZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35\n_cell_length_b 8.35\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 159.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2ZnN\n_chemical_formula_sum 'Ti4 Zn2 N2'\n_cell_volume 102.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.79 0.21 0.25 1.0\n Ti Ti1 1 0.21 0.79 0.75 1.0\n Ti Ti2 1 0.61 0.39 0.25 1.0\n Ti Ti3 1 0.39 0.61 0.75 1.0\n Zn Zn4 1 0.96 0.04 0.25 1.0\n Zn Zn5 1 0.04 0.96 0.75 1.0\n N N6 1 0.2 0.8 0.25 1.0\n N N7 1 0.8 0.2 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 9.7\nTi 1 2.9 2 12\nTi 2 2.9 3 18 1 0\nZn 1 2.8 3 180 4 90\nZn 2 2.8 4 180 3 90\nN 2 2.1 6 85 4 90\nN 1 2.1 5 85 3 90", + "mbid": "mb-log-kvrh-05636", + "atom_sequences": "Ti Ti Ti Ti Zn Zn N N", + "atom_sequences_plusplus": "Ti Ti Ti Ti Zn Zn N N 8.35 8.35 4.19 90 90 159", + "crystal_text_llm": "8.4 8.4 4.2\n90 90 159\nTi\n0.79 0.21 0.25\nTi\n0.21 0.79 0.75\nTi\n0.61 0.39 0.25\nTi\n0.39 0.61 0.75\nZn\n0.96 0.04 0.25\nZn\n0.04 0.96 0.75\nN\n0.20 0.80 0.25\nN\n0.80 0.20 0.75", + "slices": "Ti Ti Ti Ti Zn Zn N N 0 6 o - o 0 6 + o o 0 7 o o - 0 7 o o o 0 4 o o o 1 6 o o o 1 6 o o + 1 7 - o o 1 7 o + o 1 5 o o o 2 6 o - o 2 6 + o o 2 4 o + o 2 4 - o o 2 5 + o o 2 5 + o - 2 5 o - o 2 5 o - - 3 7 - o o 3 7 o + o 3 4 o + + 3 4 o + o 3 4 - o + 3 4 - o o 3 5 + o o 3 5 o - o 4 4 + + o 4 5 + - - 4 5 + - o 5 5 + + o " + }, + { + "local_env": "P6/mmm\nTi (1a) [U]12[U]3[U@@]45[U@@]61[U]178[Ti]9%10%116[U]6%122[U]2%133[Ti]31%10%12[U]147[Ti]4523[U@@]2%13[U@]96[U@@]8%11[U@@]142\nU (2d) [Ti]1234[U@]56[U]7892[U]2%103[Ti@]31[U]147[Ti@]45[U]579[Ti@]62[Ti@]%105[U@@]83[Ti@@]147", + "composition": "TiU2", + "cif_symmetrized": "data_U2Ti\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 2.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural U2Ti\n_chemical_formula_sum 'U2 Ti1'\n_cell_volume 55.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 120.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ti\n_chemical_formula_sum 'U2 Ti1'\n_cell_volume 55.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5 0.33 0.67 1.0\n U U1 1 0.5 0.67 0.33 1.0\n Ti Ti2 1 0.0 1.0 0.0 1.0\n", + "zmatrix": "U\nU 1 2.8\nTi 2 3.1 1 153", + "mbid": "mb-log-kvrh-05715", + "atom_sequences": "U U Ti", + "atom_sequences_plusplus": "U U Ti 2.8 4.79 4.79 120 90 90", + "crystal_text_llm": "2.8 4.8 4.8\n120 90 90\nU\n0.50 0.33 0.67\nU\n0.50 0.67 0.33\nTi\n0.00 1.00 0.00", + "slices": "U U Ti 0 2 o - o 0 2 o - + 0 2 o o + 0 2 + - o 0 2 + - + 0 2 + o + 0 0 + o o 0 1 o - o 0 1 o o o 0 1 o o + 1 2 o - o 1 2 o o o 1 2 o o + 1 2 + - o 1 2 + o o 1 2 + o + 1 1 + o o 2 2 + o o " + }, + { + "local_env": "I-42d\nCu (2a) [S][Cu]([S])([S])[S]\nGa (2b) [S][Ga]([S])[S].[S]\nS (4d) [Cu]S([Ga])([Ga])[Cu]", + "composition": "Cu2Ga2S4", + "cif_symmetrized": "data_GaCuS2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 10.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural GaCuS2\n_chemical_formula_sum 'Ga4 Cu4 S8'\n_cell_volume 306.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.0 0.0 1.0\n S S2 8 0.25 0.75 0.12 1.0\n", + "cif_p1": "data_GaCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.53\n_cell_angle_alpha 114.27\n_cell_angle_beta 114.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCuS2\n_chemical_formula_sum 'Ga2 Cu2 S4'\n_cell_volume 153.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.75 0.25 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n S S4 1 0.12 0.63 0.75 1.0\n S S5 1 0.62 0.12 0.75 1.0\n S S6 1 0.37 0.38 0.25 1.0\n S S7 1 0.88 0.88 0.25 1.0\n", + "zmatrix": "Ga\nGa 1 3.8\nCu 2 3.8 1 60\nCu 1 3.8 3 60 2 -71\nS 3 2.3 4 90 1 -90\nS 1 2.3 5 59 4 -106\nS 4 2.3 3 35 1 -35\nS 2 2.3 7 110 1 -60", + "mbid": "mb-log-kvrh-05732", + "atom_sequences": "Ga Ga Cu Cu S S S S", + "atom_sequences_plusplus": "Ga Ga Cu Cu S S S S 5.37 5.37 6.53 114 114 90", + "crystal_text_llm": "5.4 5.4 6.5\n114 114 90\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00\nCu\n0.25 0.75 0.50\nCu\n0.00 0.00 0.00\nS\n0.12 0.63 0.75\nS\n0.62 0.12 0.75\nS\n0.37 0.38 0.25\nS\n0.88 0.88 0.25", + "slices": "Ga Ga Cu Cu S S S S 0 5 o o o 0 6 o o o 0 7 o - o 0 4 + o o 1 6 o o o 1 4 o o - 1 5 o o - 1 7 o o o 2 4 o o o 2 7 - o o 2 6 o o o 2 5 o + o 3 7 - - o 3 5 - o - 3 4 o - - 3 6 o o o " + }, + { + "local_env": "I4_122\nCd (2a) [As][Cd]([As])([As])[As]\nAs (4f) [As][As]([Cd])[As].[Cd]", + "composition": "As4Cd2", + "cif_symmetrized": "data_CdAs2\n_symmetry_space_group_name_H-M I4_122\n_cell_length_a 8.16\n_cell_length_b 8.16\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 98\n_chemical_formula_structural CdAs2\n_chemical_formula_sum 'Cd4 As8'\n_cell_volume 317.2\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 'x+1/2, -y, -z+3/4'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 '-x, y+1/2, -z+1/4'\n 16 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n As As1 8 0.06 0.25 0.62 1.0\n", + "cif_p1": "data_CdAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 6.24\n_cell_length_c 6.24\n_cell_angle_alpha 81.61\n_cell_angle_beta 67.54\n_cell_angle_gamma 67.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAs2\n_chemical_formula_sum 'Cd2 As4'\n_cell_volume 158.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.25 0.5 0.5 1.0\n Cd Cd5 1 0.0 0.0 0.0 1.0\n As As0 1 0.69 0.19 0.69 1.0\n As As1 1 0.62 0.81 0.69 1.0\n As As2 1 0.56 0.81 0.31 1.0\n As As3 1 0.12 0.19 0.31 1.0\n", + "zmatrix": "Cd\nCd 1 5.4\nAs 1 2.8 2 107\nAs 1 3.6 3 71 2 -163\nAs 4 2.5 1 49 3 128\nAs 2 2.8 1 11 3 39", + "mbid": "mb-log-kvrh-05741", + "atom_sequences": "Cd Cd As As As As", + "atom_sequences_plusplus": "Cd Cd As As As As 4.77 6.24 6.24 81 67 67", + "crystal_text_llm": "4.8 6.2 6.2\n81 67 67\nCd\n0.25 0.50 0.50\nCd\n0.00 0.00 0.00\nAs\n0.69 0.19 0.69\nAs\n0.62 0.81 0.69\nAs\n0.56 0.81 0.31\nAs\n0.12 0.19 0.31", + "slices": "Cd Cd As As As As 0 5 o o o 0 3 - o o 0 2 o o o 0 4 o o o 1 4 - - o 1 2 - o - 1 3 o - - 1 5 o o o 2 3 o - o 2 5 + o o 3 4 o o o 4 5 o + o " + }, + { + "local_env": "Pm-3m\nLa (1a) [Pd]1234[Pd]567[Pd]893[Pd]3%10%11[Pd]%12%132[Pd]2%141[Pd]1%155[Pd]5%166[Pd]68%10[Pd]8%105[Pd]521[Pd]3%128[La]479%11%13%14%15%166%105\nPd (3c) [Pd]1234[Pd@]56[La]7893[La]3%10%11%121[Pd]1%132[Pd]2%1443[Pd]361[La]1457[La]5%12%1323[Pd@@]2%11[Pd@@]8%10[Pd@]91[Pd]%14452", + "composition": "LaPd3", + "cif_symmetrized": "data_LaPd3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaPd3\n_chemical_formula_sum 'La1 Pd3'\n_cell_volume 76.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pd Pd1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPd3\n_chemical_formula_sum 'La1 Pd3'\n_cell_volume 76.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nPd 1 3.0\nPd 2 3.0 1 60\nPd 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-05767", + "atom_sequences": "La Pd Pd Pd", + "atom_sequences_plusplus": "La Pd Pd Pd 4.24 4.24 4.24 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50", + "slices": "La Pd Pd Pd 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "P4/mbm\nMg (2a) [Mg]1[Ge@@]23[Er]4[Er@@]56[Ge@@]71[Er@]12[Er@]23[Er@@]38[Er@@]71[Ge@]68[Er@]15[Er]4[Ge@]231\nGe (4g) [Mg]1[Ge@]23[Mg][Er]456[Er]2[Er]5[Er]251[Ge@]34[Er@@]65[Er]2\nEr (4h) [Mg]1[Ge]2[Mg][Ge]3[Ge]1[Er]1423[Ge]2[Mg][Ge]4[Ge]1[Mg]2", + "composition": "Er4Ge4Mg2", + "cif_symmetrized": "data_Er2MgGe2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Er2MgGe2\n_chemical_formula_sum 'Er4 Mg2 Ge4'\n_cell_volume 219.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.18 0.68 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Ge Ge2 4 0.12 0.38 0.0 1.0\n", + "cif_p1": "data_Er2MgGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 7.22\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2MgGe2\n_chemical_formula_sum 'Er4 Mg2 Ge4'\n_cell_volume 219.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.18 0.68 1.0\n Er Er1 1 0.5 0.82 0.32 1.0\n Er Er2 1 0.5 0.32 0.18 1.0\n Er Er3 1 0.5 0.68 0.82 1.0\n Mg Mg4 1 0.0 0.5 0.5 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n Ge Ge6 1 0.0 0.38 0.88 1.0\n Ge Ge7 1 0.0 0.62 0.12 1.0\n Ge Ge8 1 0.0 0.12 0.38 1.0\n Ge Ge9 1 0.0 0.88 0.62 1.0\n", + "zmatrix": "Er\nEr 1 5.3\nEr 1 3.8 2 45\nEr 2 3.8 1 45 3 180\nMg 2 3.4 4 56 1 48\nMg 3 3.4 5 97 1 97\nGe 5 2.9 1 55 4 -66\nGe 5 2.9 2 55 3 -66\nGe 5 2.9 6 27 3 -109\nGe 5 2.9 4 55 2 -66", + "mbid": "mb-log-kvrh-06142", + "atom_sequences": "Er Er Er Er Mg Mg Ge Ge Ge Ge", + "atom_sequences_plusplus": "Er Er Er Er Mg Mg Ge Ge Ge Ge 4.22 7.22 7.22 90 90 90", + "crystal_text_llm": "4.2 7.2 7.2\n90 90 90\nEr\n0.50 0.18 0.68\nEr\n0.50 0.82 0.32\nEr\n0.50 0.32 0.18\nEr\n0.50 0.68 0.82\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nGe\n0.00 0.38 0.88\nGe\n0.00 0.62 0.12\nGe\n0.00 0.12 0.38\nGe\n0.00 0.88 0.62", + "slices": "Er Er Er Er Mg Mg Ge Ge Ge Ge 0 8 o o o 0 8 + o o 0 9 o - o 0 9 + - o 0 5 o o + 0 5 + o + 0 4 o o o 0 4 + o o 0 6 o o o 0 6 + o o 0 1 o - o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 5 o + o 1 5 + + o 1 8 o + o 1 8 + + o 1 9 o o o 1 9 + o o 2 5 o o o 2 5 + o o 2 8 o o o 2 8 + o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 + o - 2 4 o o o 2 4 + o o 2 3 o o - 3 4 o o o 3 4 + o o 3 7 o o + 3 7 + o + 3 6 o o o 3 6 + o o 3 9 o o o 3 9 + o o 3 5 o + + 3 5 + + + 4 8 o o o 4 6 o o o 4 7 o o o 4 9 o o o 5 9 o - - 5 7 o - o 5 6 o o - 5 8 o o o 6 7 o o + 8 9 o - o " + }, + { + "local_env": "P4/mmm\nFe (1a) [Fe]12345[Pt]678[Pt]9%104[Ni@]48[Pt]8%111[Pt]124[Ni@]29[Pt@]41[Pt]138[Ni@]7%11[Pt]356[Ni@@]41[Pt@]%1023\nNi (1c) [Ni]12345[Pt]678[Pt]9%104[Fe@]48[Pt]8%111[Pt]124[Fe@@]29[Pt@]41[Pt]138[Fe@]7%11[Pt]356[Fe@]41[Pt@@]%1023\nPt (2e) [Pt]12345[Ni]678[Fe]9%105[Ni]5%112[Fe@]26[Pt@]67[Ni]7%121[Fe]14([Ni]43([Fe@@]6%12[Pt@@]524)[Pt@]%10%111)[Pt@@]897", + "composition": "FeNiPt2", + "cif_symmetrized": "data_FeNiPt2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural FeNiPt2\n_chemical_formula_sum 'Fe1 Ni1 Pt2'\n_cell_volume 55.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Pt Pt2 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_FeNiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiPt2\n_chemical_formula_sum 'Fe1 Ni1 Pt2'\n_cell_volume 55.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Fe\nNi 1 2.7\nPt 1 2.7 2 59\nPt 1 2.7 2 59 3 -73", + "mbid": "mb-log-kvrh-06296", + "atom_sequences": "Fe Ni Pt Pt", + "atom_sequences_plusplus": "Fe Ni Pt Pt 3.69 3.87 3.87 90 90 90", + "crystal_text_llm": "3.7 3.9 3.9\n90 90 90\nFe\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", + "slices": "Fe Ni Pt Pt 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "I4/mcm\nNa (2a) [Na][Na].[Na].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[Na][Na].[Na][Na].[Te].[Te]", + "composition": "In2Na2Te4", + "cif_symmetrized": "data_NaInTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.42\n_cell_length_b 8.42\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural NaInTe2\n_chemical_formula_sum 'Na4 In4 Te8'\n_cell_volume 516.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.18 0.32 0.0 1.0\n", + "cif_p1": "data_NaInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 105.79\n_cell_angle_beta 105.79\n_cell_angle_gamma 117.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaInTe2\n_chemical_formula_sum 'Na2 In2 Te4'\n_cell_volume 258.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.0 1.0\n Na Na1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.68 0.18 0.87 1.0\n Te Te5 1 0.18 0.32 0.5 1.0\n Te Te6 1 0.82 0.68 0.5 1.0\n Te Te7 1 0.32 0.82 0.13 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nIn 1 4.2 2 90\nIn 1 4.2 2 90 3 90\nTe 3 2.9 1 123 4 50\nTe 4 2.9 1 57 3 -50\nTe 3 2.9 1 57 2 40\nTe 4 2.9 1 57 2 40", + "mbid": "mb-log-kvrh-06382", + "atom_sequences": "Na Na In In Te Te Te Te", + "atom_sequences_plusplus": "Na Na In In Te Te Te Te 6.98 6.98 6.98 105 105 117", + "crystal_text_llm": "7.0 7.0 7.0\n105 105 117\nNa\n0.25 0.25 0.00\nNa\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.68 0.18 0.87\nTe\n0.18 0.32 0.50\nTe\n0.82 0.68 0.50\nTe\n0.32 0.82 0.13", + "slices": "Na Na In In Te Te Te Te 0 6 - - - 0 6 o o o 0 4 - o - 0 4 o o - 0 1 - - o 0 1 o o o 0 7 o o o 0 7 o - o 0 5 o o - 0 5 o o o 0 2 - o - 0 2 o o o 0 3 o o o 0 3 o - - 1 5 o o - 1 5 + + o 1 4 o + - 1 4 o o - 1 3 o o - 1 3 + o o 1 2 o + o 1 2 o o - 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 2 7 o - o 2 4 o o o 2 6 o o o 2 5 + o o 3 6 - o o 3 5 o o o 3 7 o o o 3 4 o + o " + }, + { + "local_env": "P-6m2\nN (1e) [Re]12[Re]3[Re@@]45[Re@@]62[Re@@]21[Re@@]34[N@]562\nRe (1f) [Re]1234[Re]567[Re]891[Re]1%1045[Re]45%11[Re@@]%122[Re@]34[Re@@]27[Re@@]36[Re@]48[Re@@]9%12[Re]154[Re]%10%1123\nRe (2h) [N@@]12[Re@]34[Re@@]51[Re]164[Re]4782[N@@]2[Re@@]95[Re]517[Re]168[Re@]63[N@]4[Re@@]16[Re@]295", + "composition": "NRe3", + "cif_symmetrized": "data_Re3N\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 7.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Re3N\n_chemical_formula_sum 'Re3 N1'\n_cell_volume 50.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.33 0.67 0.2 1.0\n Re Re1 1 0.67 0.33 0.5 1.0\n N N2 1 0.67 0.33 0.0 1.0\n", + "cif_p1": "data_Re3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 7.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3N\n_chemical_formula_sum 'Re3 N1'\n_cell_volume 50.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.33 0.67 0.2 1.0\n Re Re1 1 0.33 0.67 0.8 1.0\n Re Re2 1 0.67 0.33 0.5 1.0\n N N3 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Re\nRe 1 4.3\nRe 2 2.7 1 37\nN 1 2.2 3 94 2 180", + "mbid": "mb-log-kvrh-06428", + "atom_sequences": "Re Re Re N", + "atom_sequences_plusplus": "Re Re Re N 2.84 2.84 7.2 90 90 120", + "crystal_text_llm": "2.8 2.8 7.2\n90 90 120\nRe\n0.33 0.67 0.20\nRe\n0.33 0.67 0.80\nRe\n0.67 0.33 0.50\nN\n0.67 0.33 0.00", + "slices": "Re Re Re N 0 3 - o o 0 3 o + o 0 3 o o o 0 2 o o o 0 2 o + o 0 2 - o o 1 3 - o + 1 3 o + + 1 3 o o + 1 2 o o o 1 2 o + o 1 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "R-3m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Li][Cr]O[Cr].[Li][Cr][Li]", + "composition": "CrLiO2", + "cif_symmetrized": "data_LiCrO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.97\n_cell_length_b 2.97\n_cell_length_c 14.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li3 Cr3 O6'\n_cell_volume 111.34\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.0 1.0\n Cr Cr1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_LiCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 33.58\n_cell_angle_beta 33.58\n_cell_angle_gamma 33.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li1 Cr1 O2'\n_cell_volume 37.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Cr Cr3 1 0.5 0.5 0.5 1.0\n O O1 1 0.24 0.24 0.24 1.0\n O O2 1 0.76 0.76 0.76 1.0\n", + "zmatrix": "Li\nCr 1 7.3\nO 1 3.5 2 0\nO 2 3.8 3 180 1 -90", + "mbid": "mb-log-kvrh-06437", + "atom_sequences": "Li Cr O O", + "atom_sequences_plusplus": "Li Cr O O 5.15 5.15 5.15 33 33 33", + "crystal_text_llm": "5.1 5.1 5.1\n33 33 33\nLi\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.24 0.24 0.24\nO\n0.76 0.76 0.76", + "slices": "Li Cr O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nYb (1a) [In][Yb]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Yb]23[In][Yb]451[In][Yb]16([In]4)[In]5[Yb]([In]2)([In]3)([In]1)[In]6", + "composition": "In3Yb", + "cif_symmetrized": "data_YbIn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YbIn3\n_chemical_formula_sum 'Yb1 In3'\n_cell_volume 102.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.0 0.0 1.0\n In In1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_YbIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbIn3\n_chemical_formula_sum 'Yb1 In3'\n_cell_volume 102.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb3 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Yb\nIn 1 3.3\nIn 1 3.3 2 60\nIn 2 3.3 3 60 1 71", + "mbid": "mb-log-kvrh-06448", + "atom_sequences": "Yb In In In", + "atom_sequences_plusplus": "Yb In In In 4.69 4.69 4.69 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nYb\n0.00 0.00 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00", + "slices": "Yb In In In 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P4/mbm\nPb (2a) [Pd]1234[Y@]56[Y@]73[Pd]385[Pb@@]54[Pd]49%10[Y@@]%111[Y@@]24[Pb@@]17[Y@@]23[Pd]345[Y@]82[Pb@]6%11[Y@@]93[Y@]%1014\nPd (4g) [Y]1234[Pb@]56[Y]782[Y@]26[Pd]69%107[Pd]7%111[Y]136[Y]%10%11([Y]4597)[Pb@]821\nY (4h) [Pb]1[Pd]2[Pb][Pd]3[Pd]1[Y]1423[Pd]2[Pb][Pd]4[Pd]1[Pb]2", + "composition": "Pb2Pd4Y4", + "cif_symmetrized": "data_Y2Pd2Pb\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Y2Pd2Pb\n_chemical_formula_sum 'Y4 Pd4 Pb2'\n_cell_volume 230.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.17 0.67 0.5 1.0\n Pd Pd1 4 0.13 0.37 0.0 1.0\n Pb Pb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Y2Pd2Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 7.95\n_cell_length_c 7.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Pd2Pb\n_chemical_formula_sum 'Y4 Pd4 Pb2'\n_cell_volume 230.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.17 0.67 1.0\n Y Y1 1 0.5 0.33 0.17 1.0\n Y Y2 1 0.5 0.67 0.83 1.0\n Y Y3 1 0.5 0.83 0.33 1.0\n Pd Pd4 1 0.0 0.37 0.87 1.0\n Pd Pd5 1 0.0 0.13 0.37 1.0\n Pd Pd6 1 0.0 0.87 0.63 1.0\n Pd Pd7 1 0.0 0.63 0.13 1.0\n Pb Pb8 1 0.0 0.0 0.0 1.0\n Pb Pb9 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Y\nY 1 4.2\nY 1 4.2 2 90\nY 2 4.2 3 45 1 180\nPd 1 2.9 3 46 2 -120\nPd 2 2.9 1 46 5 -78\nPd 3 2.9 4 46 5 -80\nPd 4 2.9 2 46 7 -80\nPb 6 3.1 2 70 8 101\nPb 5 3.1 6 45 7 0", + "mbid": "mb-log-kvrh-06513", + "atom_sequences": "Y Y Y Y Pd Pd Pd Pd Pb Pb", + "atom_sequences_plusplus": "Y Y Y Y Pd Pd Pd Pd Pb Pb 3.64 7.95 7.95 90 90 90", + "crystal_text_llm": "3.6 8.0 8.0\n90 90 90\nY\n0.50 0.17 0.67\nY\n0.50 0.33 0.17\nY\n0.50 0.67 0.83\nY\n0.50 0.83 0.33\nPd\n0.00 0.37 0.87\nPd\n0.00 0.13 0.37\nPd\n0.00 0.87 0.63\nPd\n0.00 0.63 0.13\nPb\n0.00 0.00 0.00\nPb\n0.00 0.50 0.50", + "slices": "Y Y Y Y Pd Pd Pd Pd Pb Pb 0 5 o o o 0 5 + o o 0 6 o - o 0 6 + - o 0 8 o o + 0 8 + o + 0 9 o o o 0 9 + o o 0 4 o o o 0 4 + o o 1 8 o o o 1 8 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o - 1 4 + o - 1 9 o o o 1 9 + o o 2 9 o o o 2 9 + o o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 2 8 o + + 2 8 + + + 3 7 o o o 3 7 + o o 3 9 o o o 3 9 + o o 3 8 o + o 3 8 + + o 3 5 o + o 3 5 + + o 3 6 o o o 3 6 + o o 4 8 o o + 4 9 o o o 4 7 o o + 5 8 o o o 5 6 o - o 5 9 o o o 6 9 o o o 6 8 o + + 7 9 o o o 7 8 o + o 8 8 + o o 9 9 + o o " + }, + { + "local_env": "Pnma\nTi (4c) [Cu]12[Ti@@]34[Si]562[Ti]2789[Si@]%101[Cu]1[Si@]42[Cu@]23[Ti@@]36[Cu]5[Si@@]49[Cu@]%101[Cu@]84[Si@@]723\nCu (4c) [Si]1234[Ti@]56[Ti@@]73[Si]389[Ti@@]%102[Ti@@]21[Ti]1%116[Si]6%125[Cu]5%1343[Si]321[Cu]8%105[Ti]%11%123[Cu]796%13\nSi (4c) [Ti@@]123[Ti]456[Cu]783[Ti@@]34[Cu]495[Ti]5%101[Cu]1%112[Si]6745[Cu]83%11[Ti@]9%101", + "composition": "Cu4Si4Ti4", + "cif_symmetrized": "data_TiCuSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.22\n_cell_length_b 3.73\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TiCuSi\n_chemical_formula_sum 'Ti4 Cu4 Si4'\n_cell_volume 166.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.02 0.25 0.82 1.0\n Cu Cu1 4 0.15 0.25 0.44 1.0\n Si Si2 4 0.23 0.75 0.62 1.0\n", + "cif_p1": "data_TiCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.22\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCuSi\n_chemical_formula_sum 'Ti4 Cu4 Si4'\n_cell_volume 166.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.75 0.48 0.68 1.0\n Ti Ti5 1 0.25 0.02 0.18 1.0\n Ti Ti6 1 0.75 0.98 0.82 1.0\n Ti Ti7 1 0.25 0.52 0.32 1.0\n Cu Cu8 1 0.25 0.65 0.94 1.0\n Cu Cu9 1 0.25 0.15 0.56 1.0\n Cu Cu10 1 0.75 0.85 0.44 1.0\n Cu Cu11 1 0.75 0.35 0.06 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n", + "zmatrix": "Ti\nTi 1 4.9\nTi 1 3.3 2 141\nTi 1 3.2 2 41 3 0\nCu 1 2.8 3 56 4 -91\nCu 2 2.9 1 31 4 -108\nCu 3 2.9 4 31 1 108\nCu 4 2.8 2 56 7 42\nSi 6 2.4 5 32 1 111\nSi 7 2.4 5 26 1 120\nSi 7 2.4 8 32 4 -111\nSi 6 2.4 8 26 4 -120", + "mbid": "mb-log-kvrh-06565", + "atom_sequences": "Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si", + "atom_sequences_plusplus": "Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si 3.73 6.22 7.17 90 90 90", + "crystal_text_llm": "3.7 6.2 7.2\n90 90 90\nTi\n0.75 0.48 0.68\nTi\n0.25 0.02 0.18\nTi\n0.75 0.98 0.82\nTi\n0.25 0.52 0.32\nCu\n0.25 0.65 0.94\nCu\n0.25 0.15 0.56\nCu\n0.75 0.85 0.44\nCu\n0.75 0.35 0.06\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38", + "slices": "Ti Ti Ti Ti Cu Cu Cu Cu Si Si Si Si 0 5 o o o 0 5 + o o 0 8 o o o 0 8 + o o 0 9 o o o 0 9 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 7 o o + 0 6 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 6 - - o 1 6 o - o 1 7 - o o 1 7 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 8 o o - 1 5 o o o 2 9 o o o 2 9 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 8 o + o 2 8 + + o 2 6 o o o 2 10 o o + 2 7 o + + 3 7 - o o 3 7 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 4 o o - 3 9 o o o 4 7 - o + 4 7 o o + 4 10 - o + 4 10 o o + 4 8 o o o 4 9 o o o 5 6 - - o 5 6 o - o 5 11 - o o 5 11 o o o 5 9 o - o 5 8 o o o 6 9 o o o 6 9 + o o 6 10 o o o 6 11 o + o 7 8 o o - 7 8 + o - 7 11 o o o 7 10 o o o " + }, + { + "local_env": "C2/c\nHo (2e) [O][Ho]([O])([O])([O])([O])[O].[O].[O]\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1O[Ho][Nb]O[Ho]O1\nO (4f) [Nb]O[Ho].[Ho]", + "composition": "Ho2Nb2O8", + "cif_symmetrized": "data_HoNbO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.14\n_cell_length_b 11.07\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 131.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural HoNbO4\n_chemical_formula_sum 'Ho4 Nb4 O16'\n_cell_volume 302.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 4 0.0 0.37 0.75 1.0\n Nb Nb1 4 0.0 0.11 0.25 1.0\n O O2 8 0.16 0.21 0.16 1.0\n O O3 8 0.25 0.47 0.29 1.0\n", + "cif_p1": "data_HoNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14\n_cell_length_b 5.32\n_cell_length_c 6.59\n_cell_angle_alpha 112.14\n_cell_angle_beta 111.24\n_cell_angle_gamma 93.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNbO4\n_chemical_formula_sum 'Ho2 Nb2 O8'\n_cell_volume 151.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.12 0.37 0.74 1.0\n Ho Ho11 1 0.88 0.63 0.26 1.0\n Nb Nb8 1 0.64 0.89 0.78 1.0\n Nb Nb9 1 0.36 0.11 0.22 1.0\n O O0 1 0.79 0.95 0.58 1.0\n O O1 1 0.29 0.63 0.58 1.0\n O O2 1 0.21 0.05 0.42 1.0\n O O3 1 0.71 0.37 0.42 1.0\n O O4 1 0.08 0.28 0.06 1.0\n O O5 1 0.49 0.78 0.06 1.0\n O O6 1 0.92 0.72 0.94 1.0\n O O7 1 0.51 0.22 0.94 1.0\n", + "zmatrix": "Ho\nHo 1 6.2\nNb 1 3.6 2 35\nNb 2 3.6 1 35 3 -180\nO 3 1.9 2 28 4 -156\nO 3 1.9 1 36 5 34\nO 4 1.9 1 28 6 -176\nO 4 1.9 2 36 5 -59\nO 4 1.9 6 67 7 116\nO 2 2.3 5 76 9 58\nO 3 1.9 8 67 5 -116\nO 1 2.3 7 76 11 -58", + "mbid": "mb-log-kvrh-06567", + "atom_sequences": "Ho Ho Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Ho Ho Nb Nb O O O O O O O O 5.14 5.32 6.59 112 111 93", + "crystal_text_llm": "5.1 5.3 6.6\n112 111 93\nHo\n0.12 0.37 0.74\nHo\n0.88 0.63 0.26\nNb\n0.64 0.89 0.78\nNb\n0.36 0.11 0.22\nO\n0.79 0.95 0.58\nO\n0.29 0.63 0.58\nO\n0.21 0.05 0.42\nO\n0.71 0.37 0.42\nO\n0.08 0.28 0.06\nO\n0.49 0.78 0.06\nO\n0.92 0.72 0.94\nO\n0.51 0.22 0.94", + "slices": "Ho Ho Nb Nb O O O O O O O O 0 8 o o + 0 4 - - o 0 7 - o o 0 10 - o o 0 6 o o o 0 11 o o o 0 5 o o o 0 9 o o + 1 11 o o - 1 7 o o o 1 9 o o o 1 4 o o o 1 8 + o o 1 5 + o o 1 6 + + o 1 10 o o - 2 5 o o o 2 11 o + o 2 10 o o o 2 4 o o o 2 8 + + + 2 9 o o + 3 6 o o o 3 8 o o o 3 9 o - o 3 7 o o o 3 10 - - - 3 11 o o - " + }, + { + "local_env": "P4/mmm\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@]74[Pt@@]48[Pt]9%101[Pt@@]1%11[Pt@]3([Pt@@]32[Pt@@]91[Pt@@]63[Pt@]54%10)[Pt@@]78%11\nPt (1c) [Pt]1[Pt][Pt]([Pt]1)[Mg][Pt]1234[Mg][Pt]5[Pt@]3([Mg]2)[Pt][Pt@@]45[Mg]1\nP (1d) [Pt]12[Pt]3[Pt]4[Pt@@]51[Pt@]16[Pt@@]72[Pt@]23P517[Pt@]462\nPt (4i) [Pt]1[P@]23[Pt]4[Pt]5673[P@@]31[Pt]6[Pt@@]1([Pt]73)[Mg][Pt@]4([Pt]25)[Mg]1", + "composition": "MgPPt5", + "cif_symmetrized": "data_MgPPt5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural MgPPt5\n_chemical_formula_sum 'Mg1 P1 Pt5'\n_cell_volume 109.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.5 0.5 0.5 1.0\n Pt Pt2 4 0.0 0.5 0.29 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_MgPPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPPt5\n_chemical_formula_sum 'Mg1 P1 Pt5'\n_cell_volume 109.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.5 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.5 0.29 1.0\n Pt Pt4 1 0.0 0.5 0.71 1.0\n Pt Pt5 1 0.5 0.0 0.71 1.0\n Pt Pt6 1 0.5 0.0 0.29 1.0\n", + "zmatrix": "Mg\nP 1 4.5\nPt 1 2.8 2 52\nPt 2 2.5 3 54 1 -45\nPt 2 2.5 4 73 1 -130\nPt 2 2.5 5 69 4 -121\nPt 2 2.5 4 69 3 -59", + "mbid": "mb-log-kvrh-06596", + "atom_sequences": "Mg P Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Mg P Pt Pt Pt Pt Pt 3.95 3.95 7.02 90 90 90", + "crystal_text_llm": "3.9 3.9 7.0\n90 90 90\nMg\n0.00 0.00 0.00\nP\n0.50 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.29\nPt\n0.00 0.50 0.71\nPt\n0.50 0.00 0.71\nPt\n0.50 0.00 0.29", + "slices": "Mg P Pt Pt Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 4 o - - 0 4 o o - 0 3 o - o 0 3 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o + o 1 5 o o o 1 5 o + o 2 4 o o - 2 4 + o - 2 3 o o o 2 3 + o o 2 5 o o - 2 5 o + - 2 6 o o o 2 6 o + o 3 6 - o o 3 6 - + o 3 6 o o o 3 6 o + o 3 4 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 5 6 o o o " + }, + { + "local_env": "P-3m1\nHf (1a) F[Hf](F)(F)(F)(F)F\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Hf](F)F", + "composition": "Cs2F6Hf", + "cif_symmetrized": "data_Cs2HfF6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Cs2HfF6\n_chemical_formula_sum 'Cs2 Hf1 F6'\n_cell_volume 187.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.69 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n F F2 6 0.15 0.3 0.22 1.0\n", + "cif_p1": "data_Cs2HfF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HfF6\n_chemical_formula_sum 'Cs2 Hf1 F6'\n_cell_volume 187.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.33 0.67 0.69 1.0\n Cs Cs7 1 0.67 0.33 0.31 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.78 1.0\n F F1 1 0.85 0.7 0.78 1.0\n F F2 1 0.3 0.15 0.78 1.0\n F F3 1 0.15 0.85 0.22 1.0\n F F4 1 0.15 0.3 0.22 1.0\n F F5 1 0.7 0.85 0.22 1.0\n", + "zmatrix": "Cs\nCs 1 4.2\nHf 2 4.1 1 77\nF 2 3.2 1 103 3 -125\nF 2 3.2 1 50 4 -47\nF 2 3.2 1 50 4 47\nF 1 3.2 3 73 2 123\nF 3 2.0 1 10 2 -88\nF 1 3.2 2 50 5 86", + "mbid": "mb-log-kvrh-06601", + "atom_sequences": "Cs Cs Hf F F F F F F", + "atom_sequences_plusplus": "Cs Cs Hf F F F F F F 6.48 6.48 5.14 90 90 120", + "crystal_text_llm": "6.5 6.5 5.1\n90 90 119\nCs\n0.33 0.67 0.69\nCs\n0.67 0.33 0.31\nHf\n0.00 0.00 0.00\nF\n0.85 0.15 0.78\nF\n0.85 0.70 0.78\nF\n0.30 0.15 0.78\nF\n0.15 0.85 0.22\nF\n0.15 0.30 0.22\nF\n0.70 0.85 0.22", + "slices": "Cs Cs Hf F F F F F F 0 3 - o o 0 3 o + o 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o o o 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o o + 0 8 o o o 0 8 o o + 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 6 o - o 1 6 + o o 1 8 o o o 1 8 o - o 1 3 o o - 1 3 o o o 1 4 o o - 1 4 o o o 2 8 - - o 2 3 - o - 2 4 - - - 2 6 o - o 2 5 o o - 2 7 o o o " + }, + { + "local_env": "I-42d\nCd (2a) [As][Cd]([As])([As])[As]\nSi (2b) [As][Si]([As])([As])[As]\nAs (4d) [Si][As]([Cd])[Si].[Cd]", + "composition": "As4Cd2Si2", + "cif_symmetrized": "data_CdSiAs2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 11.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural CdSiAs2\n_chemical_formula_sum 'Cd4 Si4 As8'\n_cell_volume 397.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n As As2 8 0.21 0.25 0.62 1.0\n", + "cif_p1": "data_CdSiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 6.98\n_cell_angle_alpha 115.38\n_cell_angle_beta 115.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiAs2\n_chemical_formula_sum 'Cd2 Si2 As4'\n_cell_volume 198.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd6 1 0.25 0.75 0.5 1.0\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.75 0.25 0.5 1.0\n Si Si1 1 0.5 0.5 0.0 1.0\n As As2 1 0.12 0.59 0.75 1.0\n As As3 1 0.84 0.88 0.25 1.0\n As As4 1 0.41 0.38 0.25 1.0\n As As5 1 0.62 0.16 0.75 1.0\n", + "zmatrix": "Cd\nCd 1 4.1\nSi 2 4.1 1 62\nSi 3 4.1 1 59 2 75\nAs 1 2.7 2 83 3 -90\nAs 4 2.4 1 89 3 -94\nAs 3 2.4 4 32 1 34\nAs 3 2.4 5 53 7 -154", + "mbid": "mb-log-kvrh-06602", + "atom_sequences": "Cd Cd Si Si As As As As", + "atom_sequences_plusplus": "Cd Cd Si Si As As As As 5.98 5.98 6.98 115 115 90", + "crystal_text_llm": "6.0 6.0 7.0\n115 115 89\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nSi\n0.75 0.25 0.50\nSi\n0.50 0.50 0.00\nAs\n0.12 0.59 0.75\nAs\n0.84 0.88 0.25\nAs\n0.41 0.38 0.25\nAs\n0.62 0.16 0.75", + "slices": "Cd Cd Si Si As As As As 0 4 o o o 0 5 - o o 0 6 o o o 0 7 o + o 1 5 - - o 1 7 - o - 1 4 o - - 1 6 o o o 2 7 o o o 2 6 o o o 2 5 o - o 2 4 + o o 3 6 o o o 3 4 o o - 3 7 o o - 3 5 o o o " + }, + { + "local_env": "I4/mmm\nZn (1a) [N][Zn][N]\nN (2e) [Ca][N]([Zn]1[Ca][Ca]1)([Ca])[Ca]\nCa (2e) [N][Ca][N].[N].[N].[N]", + "composition": "Ca2N2Zn", + "cif_symmetrized": "data_Ca2ZnN2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca2ZnN2\n_chemical_formula_sum 'Ca4 Zn2 N4'\n_cell_volume 163.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.34 1.0\n Zn Zn1 2 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Ca2ZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 6.81\n_cell_angle_alpha 105.33\n_cell_angle_beta 105.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2ZnN2\n_chemical_formula_sum 'Ca2 Zn1 N2'\n_cell_volume 81.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.66 0.66 0.33 1.0\n Ca Ca3 1 0.34 0.34 0.67 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n N N0 1 0.85 0.85 0.71 1.0\n N N1 1 0.15 0.15 0.29 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nZn 1 3.3 2 80\nN 1 2.4 2 49 3 -180\nN 3 1.8 2 0 1 0", + "mbid": "mb-log-kvrh-06605", + "atom_sequences": "Ca Ca Zn N N", + "atom_sequences_plusplus": "Ca Ca Zn N N 3.6 3.6 6.81 105 105 90", + "crystal_text_llm": "3.6 3.6 6.8\n105 105 89\nCa\n0.66 0.66 0.33\nCa\n0.34 0.34 0.67\nZn\n0.00 0.00 0.00\nN\n0.85 0.85 0.71\nN\n0.15 0.15 0.29", + "slices": "Ca Ca Zn N N 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 2 3 - - - 2 4 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Ag]O[Lu].[Lu][Lu]", + "composition": "AgLuO2", + "cif_symmetrized": "data_LuAgO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 18.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LuAgO2\n_chemical_formula_sum 'Lu3 Ag3 O6'\n_cell_volume 190.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 3 -0.0 -0.0 0.5 1.0\n Ag Ag1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_LuAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 6.56\n_cell_angle_alpha 74.89\n_cell_angle_beta 74.89\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuAgO2\n_chemical_formula_sum 'Lu1 Ag1 O2'\n_cell_volume 63.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", + "zmatrix": "Lu\nAg 1 5.0\nO 1 2.2 2 114\nO 1 2.2 3 180 2 171", + "mbid": "mb-log-kvrh-06617", + "atom_sequences": "Lu Ag O O", + "atom_sequences_plusplus": "Lu Ag O O 3.42 3.42 6.56 74 74 60", + "crystal_text_llm": "3.4 3.4 6.6\n74 74 59\nLu\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", + "slices": "Lu Ag O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "I4/mmm\nO (1b) [Ti]O[Ti]\nS (2e) O1[Sm]2S[Sm]345S672([Ti]21(O[Sm]6S4)O[Sm]7(O2)S5)[Sm]S3\nSm (2e) [O][Sm]([S])([S])([O])([O])[O].[S].[S].[S]\nTi (2e) [O][Ti]([O])([O])([O])[O]\nO (4g) [Sm]1O[Ti]2O[Sm]O[Ti](O1)O2", + "composition": "O5S2Sm2Ti2", + "cif_symmetrized": "data_Sm2Ti2S2O5\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 23.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm2Ti2S2O5\n_chemical_formula_sum 'Sm4 Ti4 S4 O10'\n_cell_volume 343.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.0 0.17 1.0\n Ti Ti1 4 0.0 0.0 0.42 1.0\n S S2 4 0.0 0.0 0.3 1.0\n O O3 8 0.0 0.5 0.1 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sm2Ti2S2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 11.93\n_cell_angle_alpha 99.27\n_cell_angle_beta 99.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Ti2S2O5\n_chemical_formula_sum 'Sm2 Ti2 S2 O5'\n_cell_volume 171.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm9 1 0.83 0.83 0.67 1.0\n Sm Sm10 1 0.17 0.17 0.33 1.0\n Ti Ti7 1 0.42 0.42 0.84 1.0\n Ti Ti8 1 0.58 0.58 0.16 1.0\n S S5 1 0.3 0.3 0.59 1.0\n S S6 1 0.7 0.7 0.41 1.0\n O O0 1 0.4 0.9 0.8 1.0\n O O1 1 0.9 0.4 0.8 1.0\n O O2 1 0.6 0.1 0.2 1.0\n O O3 1 0.1 0.6 0.2 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 4.8\nTi 1 3.4 2 92\nTi 2 3.4 1 92 3 180\nS 1 2.9 3 55 2 0\nS 2 2.9 4 55 1 0\nO 3 2.0 1 46 5 -108\nO 3 2.0 1 46 7 -143\nO 4 2.0 2 46 6 108\nO 4 2.0 2 46 9 143\nO 4 1.8 10 103 9 103", + "mbid": "mb-log-kvrh-06619", + "atom_sequences": "Sm Sm Ti Ti S S O O O O O", + "atom_sequences_plusplus": "Sm Sm Ti Ti S S O O O O O 3.84 3.84 11.93 99 99 90", + "crystal_text_llm": "3.8 3.8 11.9\n99 99 90\nSm\n0.83 0.83 0.67\nSm\n0.17 0.17 0.33\nTi\n0.42 0.42 0.84\nTi\n0.58 0.58 0.16\nS\n0.30 0.30 0.59\nS\n0.70 0.70 0.41\nO\n0.40 0.90 0.80\nO\n0.90 0.40 0.80\nO\n0.60 0.10 0.20\nO\n0.10 0.60 0.20\nO\n0.50 0.50 0.00", + "slices": "Sm Sm Ti Ti S S O O O O O 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 6 o o o 0 6 + o o 0 7 o o o 0 7 o + o 1 9 o - o 1 9 o o o 1 8 - o o 1 8 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 2 6 o - o 2 6 o o o 2 7 - o o 2 7 o o o 2 10 o o + 2 4 o o o 3 10 o o o 3 9 o o o 3 9 + o o 3 8 o o o 3 8 o + o 3 5 o o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o 4 7 - o o 4 7 o o o 4 6 o - o 4 6 o o o 5 9 o o o 5 9 + o o 5 8 o o o 5 8 o + o " + }, + { + "local_env": "Pnma\nGe (4c) [Ni]12[Ge@]34[Ni@@]56[Ta]782[Ta]291[Ni@@]13[Ta]3%109[Ni]472[Ta]583[Ta@@]61%10\nTa (4c) [Ni]1[Ge@@]23[Ni][Ge@]45[Ta]6783[Ge@]31[Ni]1[Ge@@]97[Ni]2[Ta@]24[Ta]419[Ge@]8([Ni]63)[Ni@]524\nNi (4c) [Ta]12[Ta]345[Ge@]61[Ta@]14[Ta]475[Ge@]23[Ni]2356[Ta]681[Ge@]42[Ta]736[Ge]58", + "composition": "Ge4Ni4Ta4", + "cif_symmetrized": "data_TaNiGe\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.3\n_cell_length_b 3.77\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TaNiGe\n_chemical_formula_sum 'Ta4 Ni4 Ge4'\n_cell_volume 171.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.02 0.25 0.18 1.0\n Ni Ni1 4 0.16 0.25 0.57 1.0\n Ge Ge2 4 0.22 0.75 0.38 1.0\n", + "cif_p1": "data_TaNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.3\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNiGe\n_chemical_formula_sum 'Ta4 Ni4 Ge4'\n_cell_volume 171.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.25 0.52 0.68 1.0\n Ta Ta9 1 0.25 0.02 0.82 1.0\n Ta Ta10 1 0.75 0.98 0.18 1.0\n Ta Ta11 1 0.75 0.48 0.32 1.0\n Ni Ni0 1 0.75 0.84 0.57 1.0\n Ni Ni1 1 0.25 0.16 0.43 1.0\n Ni Ni2 1 0.75 0.34 0.93 1.0\n Ni Ni3 1 0.25 0.66 0.07 1.0\n Ge Ge4 1 0.75 0.72 0.88 1.0\n Ge Ge5 1 0.25 0.78 0.38 1.0\n Ge Ge6 1 0.25 0.28 0.12 1.0\n Ge Ge7 1 0.75 0.22 0.62 1.0\n", + "zmatrix": "Ta\nTa 1 3.3\nTa 1 5.0 2 142\nTa 1 3.2 3 41 2 0\nNi 4 2.9 1 57 3 38\nNi 1 2.9 4 57 2 -38\nNi 1 2.9 2 55 5 -38\nNi 4 2.9 3 55 6 38\nGe 5 2.4 7 32 1 110\nGe 5 2.3 8 27 1 -54\nGe 6 2.4 8 32 4 -110\nGe 6 2.3 7 27 4 54", + "mbid": "mb-log-kvrh-06620", + "atom_sequences": "Ta Ta Ta Ta Ni Ni Ni Ni Ge Ge Ge Ge", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ni Ni Ni Ni Ge Ge Ge Ge 3.77 6.3 7.22 90 90 90", + "crystal_text_llm": "3.8 6.3 7.2\n90 90 90\nTa\n0.25 0.52 0.68\nTa\n0.25 0.02 0.82\nTa\n0.75 0.98 0.18\nTa\n0.75 0.48 0.32\nNi\n0.75 0.84 0.57\nNi\n0.25 0.16 0.43\nNi\n0.75 0.34 0.93\nNi\n0.25 0.66 0.07\nGe\n0.75 0.72 0.88\nGe\n0.25 0.78 0.38\nGe\n0.25 0.28 0.12\nGe\n0.75 0.22 0.62", + "slices": "Ta Ta Ta Ta Ni Ni Ni Ni Ge Ge Ge Ge 0 11 - o o 0 11 o o o 0 3 - o o 0 3 o o o 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 8 - o o 0 8 o o o 0 5 o o o 0 9 o o o 0 7 o o + 1 4 - - o 1 4 o - o 1 2 - - + 1 2 o - + 1 8 - - o 1 8 o - o 1 11 - o o 1 11 o o o 1 6 - o o 1 6 o o o 1 7 o - + 1 5 o o o 1 10 o o + 2 7 o o o 2 7 + o o 2 9 o o o 2 9 + o o 2 10 o + o 2 10 + + o 2 5 o + o 2 5 + + o 2 8 o o - 2 4 o o o 2 6 o + - 3 10 o o o 3 10 + o o 3 5 o o o 3 5 + o o 3 7 o o o 3 7 + o o 3 9 o o o 3 9 + o o 3 6 o o - 3 11 o o o 3 4 o o o 4 9 o o o 4 9 + o o 4 8 o o o 4 11 o + o 5 11 - o o 5 11 o o o 5 9 o - o 5 10 o o o 6 10 o o + 6 10 + o + 6 11 o o o 6 8 o o o 7 8 - o - 7 8 o o - 7 10 o o o 7 9 o o o " + }, + { + "local_env": "I4/mmm\nCa (1a) [Ca]1[Ge@]23[Ge]4[Pd@]56[Pd@]78[Ge@]91[Ge]1[Pd@]%10%11[Pd@@]2([Pd@]23[Ge]([Pd@]1%112)[Ge]1[Pd@@]79[Pd@@]451)[Ge]%10[Ge]68\nPd (2d) [Ca][Pd@@]12[Ge@]34[Pd]5672[Ge@]21[Ca][Ge@@]5([Pd]3)[Pd@@]17[Ge@@]6([Ca]4)[Pd]2[Ca]1\nGe (2e) [Ca]1[Ge@]23[Ca][Pd@@]45[Pd@]61[Pd]1[Ge@@]46[Pd]51([Ca]2)[Ca]3", + "composition": "CaGe2Pd2", + "cif_symmetrized": "data_Ca(GePd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ca(GePd)2\n_chemical_formula_sum 'Ca2 Ge4 Pd4'\n_cell_volume 193.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.38 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ca(GePd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 5.94\n_cell_angle_alpha 111.56\n_cell_angle_beta 111.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(GePd)2\n_chemical_formula_sum 'Ca1 Ge2 Pd2'\n_cell_volume 96.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.38 0.38 0.75 1.0\n Ge Ge2 1 0.62 0.62 0.25 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ca\nGe 1 3.8\nGe 1 3.3 2 68\nPd 3 2.5 2 38 1 90\nPd 2 2.5 3 38 4 180", + "mbid": "mb-log-kvrh-06627", + "atom_sequences": "Ca Ge Ge Pd Pd", + "atom_sequences_plusplus": "Ca Ge Ge Pd Pd 4.37 4.37 5.94 111 111 90", + "crystal_text_llm": "4.4 4.4 5.9\n111 111 90\nCa\n0.00 0.00 0.00\nGe\n0.38 0.38 0.75\nGe\n0.62 0.62 0.25\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", + "slices": "Ca Ge Ge Pd Pd 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 2 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 1 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 2 o o + 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o + o " + }, + { + "local_env": "Pa-3\nN (8c) N#N", + "composition": "N8", + "cif_symmetrized": "data_N2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 200.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 8 0.05 0.05 0.05 1.0\n", + "cif_p1": "data_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 200.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.05 0.05 0.05 1.0\n N N1 1 0.45 0.95 0.55 1.0\n N N2 1 0.55 0.45 0.95 1.0\n N N3 1 0.95 0.55 0.45 1.0\n N N4 1 0.95 0.95 0.95 1.0\n N N5 1 0.55 0.05 0.45 1.0\n N N6 1 0.45 0.55 0.05 1.0\n N N7 1 0.05 0.45 0.55 1.0\n", + "zmatrix": "N\nN 1 6.4\nN 2 3.8 1 73\nN 3 3.8 2 60 1 80\nN 3 3.7 4 60 2 -70\nN 3 3.7 4 60 1 30\nN 1 3.7 2 30 4 -58\nN 1 3.7 2 30 3 58", + "mbid": "mb-log-kvrh-06632", + "atom_sequences": "N N N N N N N N", + "atom_sequences_plusplus": "N N N N N N N N 5.86 5.86 5.86 90 90 90", + "crystal_text_llm": "5.9 5.9 5.9\n90 90 90\nN\n0.05 0.05 0.05\nN\n0.45 0.95 0.55\nN\n0.55 0.45 0.95\nN\n0.95 0.55 0.45\nN\n0.95 0.95 0.95\nN\n0.55 0.05 0.45\nN\n0.45 0.55 0.05\nN\n0.05 0.45 0.55", + "slices": "N N N N N N N N 0 4 - - - 1 5 o + o 2 6 o o + 3 7 + o o " + }, + { + "local_env": "Cc\nTe (2a) [Ga][Te][Ga]\nTe (2a) [Ga][Te][Ga].[Ga]\nTe (2a) [Ga][Te][Ga].[Ga]\nGa (2a) [Te][Ga]([Te])[Te].[Te]\nGa (2a) [Te][Ga]([Te])[Te].[Te]", + "composition": "Ga4Te6", + "cif_symmetrized": "data_Ga2Te3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.36\n_cell_length_b 13.0\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Ga2Te3\n_chemical_formula_sum 'Ga8 Te12'\n_cell_volume 663.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.27 0.92 0.62 1.0\n Ga Ga1 4 0.3 0.25 0.62 1.0\n Te Te2 4 0.4 0.42 0.48 1.0\n Te Te3 4 0.41 0.26 0.01 1.0\n Te Te4 4 0.44 0.08 0.51 1.0\n", + "cif_p1": "data_Ga2Te3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.57\n_cell_length_b 12.81\n_cell_length_c 7.36\n_cell_angle_alpha 30.48\n_cell_angle_beta 54.04\n_cell_angle_gamma 59.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2Te3\n_chemical_formula_sum 'Ga4 Te6'\n_cell_volume 331.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.12 1.0 0.24 1.0\n Ga Ga1 1 0.12 0.67 0.26 1.0\n Ga Ga2 1 0.62 0.33 0.24 1.0\n Ga Ga3 1 0.62 0.66 0.27 1.0\n Te Te4 1 0.98 0.0 1.0 1.0\n Te Te5 1 0.01 0.33 0.03 1.0\n Te Te6 1 0.51 0.01 0.0 1.0\n Te Te7 1 0.01 0.65 0.01 1.0\n Te Te8 1 0.48 0.33 0.01 1.0\n Te Te9 1 0.51 0.68 0.96 1.0\n", + "zmatrix": "Ga\nGa 1 4.1\nGa 2 4.3 1 122\nGa 1 4.2 2 62 3 -3\nTe 4 5.0 3 64 2 144\nTe 3 6.3 2 73 4 -174\nTe 6 4.2 3 70 2 180\nTe 2 2.7 6 19 3 144\nTe 3 2.6 6 20 7 32\nTe 4 4.8 1 68 5 -64", + "mbid": "mb-log-kvrh-06639", + "atom_sequences": "Ga Ga Ga Ga Te Te Te Te Te Te", + "atom_sequences_plusplus": "Ga Ga Ga Ga Te Te Te Te Te Te 8.57 12.81 7.36 30 54 59", + "crystal_text_llm": "8.6 12.8 7.4\n30 54 59\nGa\n0.12 1.00 0.24\nGa\n0.12 0.67 0.26\nGa\n0.62 0.33 0.24\nGa\n0.62 0.66 0.27\nTe\n0.98 0.00 1.00\nTe\n0.01 0.33 0.03\nTe\n0.51 0.01 0.00\nTe\n0.01 0.65 0.01\nTe\n0.48 0.33 0.01\nTe\n0.51 0.68 0.96", + "slices": "Ga Ga Ga Ga Te Te Te Te Te Te 0 7 o o + 0 4 - + - 0 5 o + o 0 6 o + o 1 7 o o o 1 5 o o + 1 4 - + - 1 9 o o - 2 8 o o o 2 6 o o + 2 9 o o - 2 5 + o o 3 8 o o + 3 9 o o - 3 6 o + o 3 7 + o o " + }, + { + "local_env": "Cmcm\nZr (2c) [Si]1[Si]2[Zr@]34[Zr@@]56[Si]1[Zr]1782[Si]245[Zr@]43[Si]8[Si]1[Si]7[Zr@]624\nSi (2c) [Zr]12345[Zr]678[Zr]9%101[Zr]1%112[Si]2%12%134[Si]436[Zr]3512[Zr]184[Si]79%12[Zr]%10%11%1331", + "composition": "Si2Zr2", + "cif_symmetrized": "data_ZrSi\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.79\n_cell_length_b 9.96\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.36 0.25 1.0\n Si Si1 4 0.0 0.08 0.25 1.0\n", + "cif_p1": "data_ZrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.79\n_cell_length_c 5.33\n_cell_angle_alpha 110.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr2 Si2'\n_cell_volume 71.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.36 0.71 1.0\n Zr Zr3 1 0.75 0.64 0.29 1.0\n Si Si0 1 0.25 0.08 0.16 1.0\n Si Si1 1 0.75 0.92 0.84 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nSi 1 2.8 2 52\nSi 2 2.8 1 52 3 180", + "mbid": "mb-log-kvrh-06642", + "atom_sequences": "Zr Zr Si Si", + "atom_sequences_plusplus": "Zr Zr Si Si 3.78 3.79 5.33 110 90 90", + "crystal_text_llm": "3.8 3.8 5.3\n110 90 90\nZr\n0.25 0.36 0.71\nZr\n0.75 0.64 0.29\nSi\n0.25 0.08 0.16\nSi\n0.75 0.92 0.84", + "slices": "Zr Zr Si Si 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 o o o 0 2 o o + 0 2 o + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o - - 1 3 o o - 1 3 o o o 2 3 - - - 2 3 o - - " + }, + { + "local_env": "P4/ncc\nW (4c) [O][W]([O])([O])([O])([O])[O]\nO (4c) [W]O[W]\nO (8f) [W]O[W]", + "composition": "O12W4", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P4/ncc\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 130\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 229.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z+1/2'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.0 0.5 0.23 1.0\n O O1 8 0.22 0.22 0.75 1.0\n O O2 4 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 229.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W12 1 0.25 0.25 0.77 1.0\n W W13 1 0.75 0.75 0.73 1.0\n W W14 1 0.75 0.75 0.23 1.0\n W W15 1 0.25 0.25 0.27 1.0\n O O0 1 0.47 0.53 0.75 1.0\n O O1 1 0.97 0.47 0.75 1.0\n O O2 1 0.53 0.03 0.75 1.0\n O O3 1 0.03 0.97 0.75 1.0\n O O4 1 0.25 0.25 0.0 1.0\n O O5 1 0.75 0.75 0.5 1.0\n O O6 1 0.75 0.75 1.0 1.0\n O O7 1 0.25 0.25 0.5 1.0\n O O8 1 0.97 0.03 0.25 1.0\n O O9 1 0.47 0.97 0.25 1.0\n O O10 1 0.03 0.53 0.25 1.0\n O O11 1 0.53 0.47 0.25 1.0\n", + "zmatrix": "W\nW 1 3.8\nW 2 3.9 1 94\nW 3 3.8 1 43 2 180\nO 1 1.9 2 6 4 -90\nO 2 1.9 5 90 1 -4\nO 1 1.9 5 90 6 -7\nO 5 3.4 1 96 2 180\nO 4 2.1 3 86 1 180\nO 2 1.8 3 0 6 0\nO 2 2.1 5 86 6 -86\nO 4 1.8 1 0 7 0\nO 3 4.1 4 62 9 -90\nO 3 1.9 10 86 4 84\nO 4 1.9 9 86 12 0\nO 3 1.9 4 6 9 -90", + "mbid": "mb-log-kvrh-06655", + "atom_sequences": "W W W W O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W O O O O O O O O O O O O 5.42 5.42 7.8 90 90 90", + "crystal_text_llm": "5.4 5.4 7.8\n90 90 90\nW\n0.25 0.25 0.77\nW\n0.75 0.75 0.73\nW\n0.75 0.75 0.23\nW\n0.25 0.25 0.27\nO\n0.47 0.53 0.75\nO\n0.97 0.47 0.75\nO\n0.53 0.03 0.75\nO\n0.03 0.97 0.75\nO\n0.25 0.25 0.00\nO\n0.75 0.75 0.50\nO\n0.75 0.75 1.00\nO\n0.25 0.25 0.50\nO\n0.97 0.03 0.25\nO\n0.47 0.97 0.25\nO\n0.03 0.53 0.25\nO\n0.53 0.47 0.25", + "slices": "W W W W O O O O O O O O O O O O 0 7 o - o 0 5 - o o 0 6 o o o 0 11 o o o 0 4 o o o 0 8 o o + 1 4 o o o 1 6 o + o 1 5 o o o 1 9 o o o 1 7 + o o 1 10 o o o 2 15 o o o 2 13 o o o 2 14 + o o 2 10 o o - 2 12 o + o 2 9 o o o 3 12 - o o 3 14 o o o 3 13 o - o 3 15 o o o 3 8 o o o 3 11 o o o " + }, + { + "local_env": "P2_1/c\nSe (4e) [Se]1[Nd]2[Nd]345[Se][Nd@@]61[Se][Nd@@]5([Nd@]2([Se]6)[Se]4)[Se]3\nSe (4e) [Se]1[Nd]2[Se][Nd]3[Nd]1[Se][Nd]2[Se][Se]3\nNd (4e) [Se][Nd]1([Se])([Se])([Se])[Se][Se]1.[Se].[Se].[Se]", + "composition": "Nd4Se8", + "cif_symmetrized": "data_NdSe2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 8.55\n_cell_length_b 4.2\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural NdSe2\n_chemical_formula_sum 'Nd4 Se8'\n_cell_volume 303.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.27 0.22 0.13 1.0\n Se Se1 4 0.0 0.69 0.12 1.0\n Se Se2 4 0.37 0.74 0.37 1.0\n", + "cif_p1": "data_NdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 8.44\n_cell_length_c 8.55\n_cell_angle_alpha 89.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSe2\n_chemical_formula_sum 'Nd4 Se8'\n_cell_volume 303.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.28 0.37 0.27 1.0\n Nd Nd1 1 0.72 0.63 0.73 1.0\n Nd Nd2 1 0.22 0.87 0.27 1.0\n Nd Nd3 1 0.78 0.13 0.73 1.0\n Se Se4 1 0.19 0.62 1.0 1.0\n Se Se5 1 0.76 0.13 0.37 1.0\n Se Se6 1 0.24 0.87 0.63 1.0\n Se Se7 1 0.26 0.37 0.63 1.0\n Se Se8 1 0.69 0.88 0.0 1.0\n Se Se9 1 0.74 0.63 0.37 1.0\n Se Se10 1 0.81 0.38 0.0 1.0\n Se Se11 1 0.31 0.12 1.0 1.0\n", + "zmatrix": "Nd\nNd 1 4.8\nNd 1 4.2 2 65\nNd 2 4.2 1 65 3 -180\nSe 2 3.2 4 91 1 109\nSe 1 3.0 4 37 2 133\nSe 2 3.0 3 37 5 -34\nSe 2 3.0 1 38 4 -53\nSe 3 3.0 1 89 7 139\nSe 1 3.0 2 38 3 53\nSe 1 3.2 10 74 6 -74\nSe 4 3.0 8 76 5 49", + "mbid": "mb-log-kvrh-06679", + "atom_sequences": "Nd Nd Nd Nd Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Nd Nd Nd Nd Se Se Se Se Se Se Se Se 4.2 8.44 8.55 89 90 90", + "crystal_text_llm": "4.2 8.4 8.6\n89 90 90\nNd\n0.28 0.37 0.27\nNd\n0.72 0.63 0.73\nNd\n0.22 0.87 0.27\nNd\n0.78 0.13 0.73\nSe\n0.19 0.62 1.00\nSe\n0.76 0.13 0.37\nSe\n0.24 0.87 0.63\nSe\n0.26 0.37 0.63\nSe\n0.69 0.88 0.00\nSe\n0.74 0.63 0.37\nSe\n0.81 0.38 0.00\nSe\n0.31 0.12 1.00", + "slices": "Nd Nd Nd Nd Se Se Se Se Se Se Se Se 0 5 - o o 0 5 o o o 0 4 o o - 0 10 - o o 0 10 o o o 0 7 o o o 0 9 - o o 0 9 o o o 0 11 o o - 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 8 o o + 1 9 o o o 1 10 o o + 2 4 o o - 2 9 - o o 2 9 o o o 2 8 - o o 2 8 o o o 2 5 - + o 2 5 o + o 2 11 o + - 2 6 o o o 3 5 o o o 3 6 o - o 3 6 + - o 3 11 o o o 3 11 + o o 3 8 o - + 3 7 o o o 3 7 + o o 3 10 o o + 4 10 - o + 4 10 o o + 4 8 - o + 4 8 o o + 4 7 o o o 4 9 - o + 5 11 o o - 5 8 o - o 5 6 o - o 5 6 + - o 5 7 o o o 5 7 + o o 6 9 - o o 6 9 o o o 6 11 o + o 6 8 o o + 7 9 - o o 7 9 o o o 7 10 - o + 8 11 o + - 8 11 + + - 9 10 o o o 10 11 o o - 10 11 + o - " + }, + { + "local_env": "P6_3/mmc\nHo (2d) [Ga]12[Ga]3[Ga]1[Ho]14([Ga]23)([Ga]2[Ga]3[Ga]1[Ga]23)[Ga]1[Ga]2[Ga]4[Ga]12\nGa (6h) [Ga]12[Ga]3[Ga]1[Ga]([Ga]23)[Ho]123[Ga]4[Ho]5673[Ga]1[Ho@@]12[Ga]6[Ho@]71[Ga]45", + "composition": "Ga6Ho2", + "cif_symmetrized": "data_HoGa3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HoGa3\n_chemical_formula_sum 'Ho2 Ga6'\n_cell_volume 155.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.33 0.67 0.75 1.0\n Ga Ga1 6 0.15 0.3 0.25 1.0\n", + "cif_p1": "data_HoGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGa3\n_chemical_formula_sum 'Ho2 Ga6'\n_cell_volume 155.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.33 0.67 0.75 1.0\n Ho Ho1 1 0.67 0.33 0.25 1.0\n Ga Ga2 1 0.15 0.3 0.25 1.0\n Ga Ga3 1 0.7 0.85 0.25 1.0\n Ga Ga4 1 0.15 0.85 0.25 1.0\n Ga Ga5 1 0.85 0.7 0.75 1.0\n Ga Ga6 1 0.3 0.15 0.75 1.0\n Ga Ga7 1 0.85 0.15 0.75 1.0\n", + "zmatrix": "Ho\nHo 1 4.3\nGa 1 3.0 2 47\nGa 1 3.0 2 47 3 -102\nGa 1 3.0 3 69 4 75\nGa 4 2.8 2 61 1 62\nGa 3 2.8 2 61 1 -62\nGa 2 3.0 7 69 6 75", + "mbid": "mb-log-kvrh-06681", + "atom_sequences": "Ho Ho Ga Ga Ga Ga Ga Ga", + "atom_sequences_plusplus": "Ho Ho Ga Ga Ga Ga Ga Ga 6.25 6.25 4.58 90 90 120", + "crystal_text_llm": "6.3 6.3 4.6\n90 90 120\nHo\n0.33 0.67 0.75\nHo\n0.67 0.33 0.25\nGa\n0.15 0.30 0.25\nGa\n0.70 0.85 0.25\nGa\n0.15 0.85 0.25\nGa\n0.85 0.70 0.75\nGa\n0.30 0.15 0.75\nGa\n0.85 0.15 0.75", + "slices": "Ho Ho Ga Ga Ga Ga Ga Ga 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 6 o o - 2 6 o o o 2 4 o - o 3 7 o + - 3 7 o + o 3 5 o o - 3 5 o o o 3 4 + o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 7 o + o 5 6 + + o 6 7 - o o " + }, + { + "local_env": "I4/mmm\nCo (1a) [O][Co]([O])([O])[O].[Cl].[Cl]\nO (2c) [Co]O[Co]12([Sr][Sr]2)[Sr][Sr]1\nSr (2e) [O][Sr][O].[O].[O].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Sr][Co]1[Sr][Sr]1.Cl[Sr]Cl.Cl[Sr].[Cl].[Cl]", + "composition": "Cl2CoO2Sr2", + "cif_symmetrized": "data_Sr2Co(ClO)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 15.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2Co(ClO)2\n_chemical_formula_sum 'Sr4 Co2 Cl4 O4'\n_cell_volume 257.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.39 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n Cl Cl2 4 0.0 0.0 0.18 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2Co(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.2\n_cell_angle_alpha 104.47\n_cell_angle_beta 104.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Co(ClO)2\n_chemical_formula_sum 'Sr2 Co1 Cl2 O2'\n_cell_volume 128.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.61 0.61 0.21 1.0\n Sr Sr6 1 0.39 0.39 0.79 1.0\n Co Co4 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.18 0.18 0.36 1.0\n Cl Cl3 1 0.82 0.82 0.64 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 1.0 0.5 0.0 1.0\n", + "zmatrix": "Sr\nSr 1 5.2\nCo 1 3.3 2 86\nCl 3 2.8 1 60 2 0\nCl 2 3.1 1 35 4 -180\nO 3 2.0 1 52 4 -116\nO 1 2.6 6 67 3 -148", + "mbid": "mb-log-kvrh-06683", + "atom_sequences": "Sr Sr Co Cl Cl O O", + "atom_sequences_plusplus": "Sr Sr Co Cl Cl O O 4.1 4.1 8.2 104 104 90", + "crystal_text_llm": "4.1 4.1 8.2\n104 104 89\nSr\n0.61 0.61 0.21\nSr\n0.39 0.39 0.79\nCo\n0.00 0.00 0.00\nCl\n0.18 0.18 0.36\nCl\n0.82 0.82 0.64\nO\n0.50 0.00 0.00\nO\n1.00 0.50 0.00", + "slices": "Sr Sr Co Cl Cl O O 0 5 o o o 0 5 o + o 0 1 o o - 0 6 - o o 0 6 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 6 - o + 1 6 o o + 1 5 o o + 1 5 o + + 2 6 - o o 2 6 - - o 2 5 - o o 2 5 o o o 2 3 o o o 2 4 - - - 3 5 - o o 3 5 o o o 3 6 - - o 3 6 - o o 3 4 - - o 3 4 - o o 3 4 o - o 3 4 o o o 4 5 o + + 4 5 + + + 4 6 o o + 4 6 o + + " + }, + { + "local_env": "I4/mmm\nV (1a) [Pd@@]123[Pd@]45[Pd]673[V]389%10[Pd]%11%121[Pd]123[Pd@@]26[Pd@]31[Pd]19%12[Pd@@]4%11[Pd]458[Pd]7%102[Pd@]314\nPd (1b) [Pd@]123[Pd@]45[V]673[Pd]389%10[V]%11%122[Pd@@]21[Pd]158[V]543[Pd@]37[Pd]6%10%12[Pd@]4%11[V]921[Pd@@]534\nPd (2d) [V]1234[Pd]567[Pd@]83[V@@]39[Pd@@]%102[Pd]2%111[Pd]1%1245[Pd]43%10[V@@]3%11[Pd@]62[V@@]27[Pd]891[Pd]%12432", + "composition": "Pd3V", + "cif_symmetrized": "data_VPd3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 7.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural VPd3\n_chemical_formula_sum 'V2 Pd6'\n_cell_volume 118.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Pd Pd1 4 0.0 0.5 0.25 1.0\n Pd Pd2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_VPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 4.79\n_cell_angle_alpha 113.91\n_cell_angle_beta 113.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPd3\n_chemical_formula_sum 'V1 Pd3'\n_cell_volume 59.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.25 0.75 0.5 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "V\nPd 1 2.8\nPd 2 2.7 1 60\nPd 1 2.7 3 60 2 71", + "mbid": "mb-log-kvrh-06689", + "atom_sequences": "V Pd Pd Pd", + "atom_sequences_plusplus": "V Pd Pd Pd 3.88 3.88 4.79 113 113 90", + "crystal_text_llm": "3.9 3.9 4.8\n113 113 90\nV\n0.00 0.00 0.00\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50\nPd\n0.50 0.50 0.00", + "slices": "V Pd Pd Pd 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o o + 1 3 o + + 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P-6m2\nNb (1a) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (1d) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (2g) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (2g) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2h) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]", + "composition": "Nb4Se8", + "cif_symmetrized": "data_NbSe2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 28.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 298.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.25 1.0\n Nb Nb1 1 0.0 0.0 0.0 1.0\n Nb Nb2 1 0.33 0.67 0.5 1.0\n Se Se3 2 0.0 0.0 0.44 1.0\n Se Se4 2 0.33 0.67 0.94 1.0\n Se Se5 2 0.67 0.33 0.69 1.0\n Se Se6 2 0.67 0.33 0.81 1.0\n", + "cif_p1": "data_NbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 28.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 298.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.0 0.25 1.0\n Nb Nb2 1 0.33 0.67 0.5 1.0\n Nb Nb3 1 0.0 0.0 0.75 1.0\n Se Se4 1 0.33 0.67 0.94 1.0\n Se Se5 1 0.67 0.33 0.69 1.0\n Se Se6 1 0.67 0.33 0.31 1.0\n Se Se7 1 0.33 0.67 0.06 1.0\n Se Se8 1 0.67 0.33 0.81 1.0\n Se Se9 1 0.67 0.33 0.19 1.0\n Se Se10 1 0.0 0.0 0.44 1.0\n Se Se11 1 0.0 0.0 0.56 1.0\n", + "zmatrix": "Nb\nNb 1 7.1\nNb 2 7.3 1 164\nNb 3 7.3 2 148 1 180\nSe 4 5.7 3 143 2 -180\nSe 4 2.6 3 44 5 -74\nSe 2 2.6 3 44 1 74\nSe 1 2.6 2 50 7 -60\nSe 4 2.6 6 80 5 -20\nSe 2 2.6 7 80 8 20\nSe 3 2.6 7 43 2 53\nSe 3 2.6 11 80 6 -20", + "mbid": "mb-log-kvrh-06693", + "atom_sequences": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se 3.49 3.49 28.22 90 90 120", + "crystal_text_llm": "3.5 3.5 28.2\n90 90 120\nNb\n0.00 0.00 0.00\nNb\n0.00 0.00 0.25\nNb\n0.33 0.67 0.50\nNb\n0.00 0.00 0.75\nSe\n0.33 0.67 0.94\nSe\n0.67 0.33 0.69\nSe\n0.67 0.33 0.31\nSe\n0.33 0.67 0.06\nSe\n0.67 0.33 0.81\nSe\n0.67 0.33 0.19\nSe\n0.00 0.00 0.44\nSe\n0.00 0.00 0.56", + "slices": "Nb Nb Nb Nb Se Se Se Se Se Se Se Se 0 4 - - - 0 4 o - - 0 4 o o - 0 7 - - o 0 7 o - o 0 7 o o o 1 9 - o o 1 9 - - o 1 9 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 10 o + o 2 10 o o o 2 10 + + o 2 11 o + o 2 11 o o o 2 11 + + o 3 5 - o o 3 5 - - o 3 5 o o o 3 8 - o o 3 8 - - o 3 8 o o o " + }, + { + "local_env": "P6_3/mmc\nY (2a) [O][Y]([O])([O])([O])([O])[O]\nCu (2c) [O][Cu][O]\nO (4f) [Cu]O[Y].[Y][Y]", + "composition": "Cu2O4Y2", + "cif_symmetrized": "data_YCuO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 11.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y2 Cu2 O4'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.41 1.0\n", + "cif_p1": "data_YCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 11.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y2 Cu2 O4'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.0 0.0 0.0 1.0\n Y Y7 1 0.0 0.0 0.5 1.0\n Cu Cu4 1 0.67 0.33 0.75 1.0\n Cu Cu5 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.41 1.0\n O O1 1 0.67 0.33 0.91 1.0\n O O2 1 0.33 0.67 0.09 1.0\n O O3 1 0.67 0.33 0.59 1.0\n", + "zmatrix": "Y\nY 1 5.7\nCu 2 3.5 1 144\nCu 1 3.5 2 36 3 -60\nO 4 1.8 2 36 3 -35\nO 3 1.8 2 144 5 129\nO 4 1.8 1 36 5 180\nO 3 1.8 2 36 5 -51", + "mbid": "mb-log-kvrh-06719", + "atom_sequences": "Y Y Cu Cu O O O O", + "atom_sequences_plusplus": "Y Y Cu Cu O O O O 3.56 3.56 11.45 90 90 120", + "crystal_text_llm": "3.6 3.6 11.4\n90 90 120\nY\n0.00 0.00 0.00\nY\n0.00 0.00 0.50\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nO\n0.33 0.67 0.41\nO\n0.67 0.33 0.91\nO\n0.33 0.67 0.09\nO\n0.67 0.33 0.59", + "slices": "Y Y Cu Cu O O O O 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o - 0 5 - - - 0 5 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 7 o o o 2 5 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "I4/mmm\nO (1a) [Na]O[Na].[Na][Na].[Na].[Na]\nNa (2c) [O][Na].[O]\nBr (2e) [Na][Na].[Na][Na].[Na]Br.[Na].[Na].[Na].[Na]\nNa (2e) [O][Na].[Br]", + "composition": "Br2Na4O", + "cif_symmetrized": "data_Na4Br2O\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 15.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na4Br2O\n_chemical_formula_sum 'Na8 Br4 O2'\n_cell_volume 314.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.0 0.15 1.0\n Na Na1 4 0.0 0.5 0.0 1.0\n Br Br2 4 0.0 0.0 0.35 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na4Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.21\n_cell_angle_alpha 106.14\n_cell_angle_beta 106.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Br2O\n_chemical_formula_sum 'Na4 Br2 O1'\n_cell_volume 157.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.15 0.15 0.3 1.0\n Na Na2 1 0.0 0.5 0.0 1.0\n Na Na3 1 0.85 0.85 0.7 1.0\n Na Na4 1 0.5 0.0 0.0 1.0\n Br Br5 1 0.35 0.35 0.7 1.0\n Br Br6 1 0.65 0.65 0.3 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.2\nNa 1 4.4 2 96\nNa 2 3.2 1 60 3 94\nBr 1 3.0 3 48 2 -150\nBr 3 3.0 1 48 2 -30\nO 2 2.3 4 45 1 -55", + "mbid": "mb-log-kvrh-06721", + "atom_sequences": "Na Na Na Na Br Br O", + "atom_sequences_plusplus": "Na Na Na Na Br Br O 4.56 4.56 8.21 106 106 90", + "crystal_text_llm": "4.6 4.6 8.2\n106 106 89\nNa\n0.15 0.15 0.30\nNa\n0.00 0.50 0.00\nNa\n0.85 0.85 0.70\nNa\n0.50 0.00 0.00\nBr\n0.35 0.35 0.70\nBr\n0.65 0.65 0.30\nO\n0.00 0.00 0.00", + "slices": "Na Na Na Na Br Br O 0 6 o o o 0 4 o o o 0 5 o o o 0 5 o - o 0 5 - o o 0 5 - - o 1 6 o + o 1 6 o o o 1 4 o o - 1 4 - o - 1 5 o o o 1 5 - o o 2 6 + + + 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 2 5 o o o 3 6 o o o 3 6 + o o 3 4 o o - 3 4 o - - 3 5 o o o 3 5 o - o " + }, + { + "local_env": "P6_3/mmc\nMo (2c) [S][Mo]([S])([S])([S])([S])[S]\nS (4f) [S][Mo]12([S])[S]3[Mo]1([Mo]23([S])[S])([S])[S]", + "composition": "Mo2S4", + "cif_symmetrized": "data_MoS2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 14.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 131.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 2 0.33 0.67 0.25 1.0\n S S1 4 0.33 0.67 0.86 1.0\n", + "cif_p1": "data_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 14.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 131.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo4 1 0.67 0.33 0.75 1.0\n Mo Mo5 1 0.33 0.67 0.25 1.0\n S S0 1 0.33 0.67 0.86 1.0\n S S1 1 0.67 0.33 0.36 1.0\n S S2 1 0.33 0.67 0.64 1.0\n S S3 1 0.67 0.33 0.14 1.0\n", + "zmatrix": "Mo\nMo 1 7.7\nS 1 2.4 2 116\nS 2 2.4 1 36 3 180\nS 1 2.4 3 81 4 0\nS 2 2.4 4 81 5 -180", + "mbid": "mb-log-kvrh-06722", + "atom_sequences": "Mo Mo S S S S", + "atom_sequences_plusplus": "Mo Mo S S S S 3.19 3.19 14.88 90 90 120", + "crystal_text_llm": "3.2 3.2 14.9\n90 90 119\nMo\n0.67 0.33 0.75\nMo\n0.33 0.67 0.25\nS\n0.33 0.67 0.86\nS\n0.67 0.33 0.36\nS\n0.33 0.67 0.64\nS\n0.67 0.33 0.14", + "slices": "Mo Mo S S S S 0 4 o o o 0 4 o - o 0 4 + o o 0 2 o o o 0 2 o - o 0 2 + o o 1 5 - o o 1 5 o o o 1 5 o + o 1 3 - o o 1 3 o o o 1 3 o + o " + }, + { + "local_env": "I-4\nSi (1a) [O][Si]([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[Si].[Li]", + "composition": "BLiO4Si", + "cif_symmetrized": "data_LiSiBO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural LiSiBO4\n_chemical_formula_sum 'Li2 Si2 B2 O8'\n_cell_volume 136.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n B B2 2 0.0 0.5 0.75 1.0\n O O3 8 0.15 0.27 0.87 1.0\n", + "cif_p1": "data_LiSiBO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.67\n_cell_angle_alpha 118.48\n_cell_angle_beta 118.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSiBO4\n_chemical_formula_sum 'Li1 Si1 B1 O4'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Si Si6 1 0.0 0.0 0.0 1.0\n B B1 1 0.25 0.75 0.5 1.0\n O O2 1 0.14 0.72 0.74 1.0\n O O3 1 0.6 0.02 0.74 1.0\n O O4 1 0.98 0.86 0.26 1.0\n O O5 1 0.28 0.4 0.26 1.0\n", + "zmatrix": "Li\nSi 1 3.1\nB 1 2.8 2 56\nO 3 1.5 2 89 1 -165\nO 2 3.2 4 72 3 112\nO 1 2.1 3 109 2 -153\nO 3 1.5 2 27 1 -28", + "mbid": "mb-log-kvrh-06726", + "atom_sequences": "Li Si B O O O O", + "atom_sequences_plusplus": "Li Si B O O O O 4.45 4.45 4.67 118 118 90", + "crystal_text_llm": "4.5 4.5 4.7\n118 118 89\nLi\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00\nB\n0.25 0.75 0.50\nO\n0.14 0.72 0.74\nO\n0.60 0.02 0.74\nO\n0.98 0.86 0.26\nO\n0.28 0.40 0.26", + "slices": "Li Si B O O O O 0 6 o o o 0 3 o o - 0 4 o o - 0 5 o o o 1 4 - o - 1 3 o - - 1 5 - - o 1 6 o o o 2 3 o o o 2 5 - o o 2 6 o o o 2 4 o + o " + }, + { + "local_env": "P-1\nMn (2i) [P][Mn]([P])([P])([P])([P])[P]\nP (2i) [P][P]([Mn])([Mn])[P]\nP (2i) [P][P]([Mn])([P])[P]\nP (2i) [P][P]([Mn])([P])[P]\nP (2i) [P][P]1([P])[Mn][Mn]1", + "composition": "Mn2P8", + "cif_symmetrized": "data_MnP4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.11\n_cell_length_b 5.84\n_cell_length_c 5.87\n_cell_angle_alpha 69.19\n_cell_angle_beta 64.21\n_cell_angle_gamma 86.25\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn2 P8'\n_cell_volume 146.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.72 0.78 1.0\n P P1 2 0.12 0.15 0.58 1.0\n P P2 2 0.13 0.67 0.12 1.0\n P P3 2 0.44 0.2 0.95 1.0\n P P4 2 0.45 0.7 0.49 1.0\n", + "cif_p1": "data_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.84\n_cell_length_c 5.87\n_cell_angle_alpha 107.34\n_cell_angle_beta 115.84\n_cell_angle_gamma 93.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn2 P8'\n_cell_volume 146.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.79 0.28 0.78 1.0\n Mn Mn9 1 0.21 0.72 0.22 1.0\n P P0 1 0.4 0.8 0.95 1.0\n P P1 1 0.6 0.2 0.05 1.0\n P P2 1 0.94 0.3 0.49 1.0\n P P3 1 0.06 0.7 0.51 1.0\n P P4 1 0.25 0.33 0.12 1.0\n P P5 1 0.75 0.67 0.88 1.0\n P P6 1 0.3 0.15 0.42 1.0\n P P7 1 0.7 0.85 0.58 1.0\n", + "zmatrix": "Mn\nMn 1 4.9\nP 1 3.9 2 51\nP 2 3.9 1 51 3 180\nP 1 2.2 4 30 2 -114\nP 2 2.2 3 30 1 114\nP 4 2.2 2 29 6 42\nP 3 2.2 1 29 5 -42\nP 7 2.2 1 34 5 141\nP 8 2.2 2 34 6 -141", + "mbid": "mb-log-kvrh-06728", + "atom_sequences": "Mn Mn P P P P P P P P", + "atom_sequences_plusplus": "Mn Mn P P P P P P P P 5.11 5.84 5.87 107 115 93", + "crystal_text_llm": "5.1 5.8 5.9\n107 115 93\nMn\n0.79 0.28 0.78\nMn\n0.21 0.72 0.22\nP\n0.40 0.80 0.95\nP\n0.60 0.20 0.05\nP\n0.94 0.30 0.49\nP\n0.06 0.70 0.51\nP\n0.25 0.33 0.12\nP\n0.75 0.67 0.88\nP\n0.30 0.15 0.42\nP\n0.70 0.85 0.58", + "slices": "Mn Mn P P P P P P P P 0 8 o o o 0 3 o o + 0 7 o o o 0 9 o - o 0 4 o o o 0 6 + o + 1 7 - o - 1 5 o o o 1 8 o + o 1 6 o o o 1 2 o o - 1 9 o o o 2 5 o o o 2 7 o o o 2 3 o + + 3 6 o o o 3 4 o o o 4 8 + o o 4 5 + o o 5 9 - o o 6 8 o o o 7 9 o o o " + }, + { + "local_env": "P-42_1m\nW (4e) [O][W]([O])([O])([O])([O])[O]\nO (4e) [W]O[W]\nO (8f) [W]O[W]", + "composition": "O12W4", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P-42_1m\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 113\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 231.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 'y+1/2, x+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.24 0.74 0.04 1.0\n O O1 8 0.0 0.25 0.0 1.0\n O O2 4 0.24 0.74 0.51 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 7.7\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 231.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.04 0.24 0.26 1.0\n W W1 1 0.04 0.76 0.74 1.0\n W W2 1 0.96 0.26 0.76 1.0\n W W3 1 0.96 0.74 0.24 1.0\n O O4 1 0.51 0.24 0.26 1.0\n O O5 1 0.49 0.74 0.24 1.0\n O O6 1 0.51 0.76 0.74 1.0\n O O7 1 0.49 0.26 0.76 1.0\n O O8 1 0.0 0.75 0.5 1.0\n O O9 1 1.0 0.75 1.0 1.0\n O O10 1 1.0 0.5 0.25 1.0\n O O11 1 0.0 0.25 0.5 1.0\n O O12 1 1.0 0.5 0.75 1.0\n O O13 1 0.0 1.0 0.25 1.0\n O O14 1 0.0 0.0 0.75 1.0\n O O15 1 1.0 0.25 0.0 1.0\n", + "zmatrix": "W\nW 1 5.5\nW 2 5.3 1 59\nW 1 5.3 2 59 3 -74\nO 1 1.8 4 46 3 -57\nO 4 1.8 5 66 2 -48\nO 2 1.8 6 66 3 48\nO 3 1.8 7 66 5 -66\nO 2 1.9 6 29 7 -178\nO 7 2.7 3 71 2 132\nO 4 1.9 5 29 6 178\nO 1 1.9 8 29 5 -178\nO 3 1.9 10 28 7 52\nO 9 2.7 6 61 2 123\nO 12 2.7 8 61 1 123\nO 11 2.7 5 61 4 -123", + "mbid": "mb-log-kvrh-06742", + "atom_sequences": "W W W W O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W O O O O O O O O O O O O 3.9 7.7 7.7 90 90 90", + "crystal_text_llm": "3.9 7.7 7.7\n89 90 90\nW\n0.04 0.24 0.26\nW\n0.04 0.76 0.74\nW\n0.96 0.26 0.76\nW\n0.96 0.74 0.24\nO\n0.51 0.24 0.26\nO\n0.49 0.74 0.24\nO\n0.51 0.76 0.74\nO\n0.49 0.26 0.76\nO\n0.00 0.75 0.50\nO\n1.00 0.75 1.00\nO\n1.00 0.50 0.25\nO\n0.00 0.25 0.50\nO\n1.00 0.50 0.75\nO\n0.00 1.00 0.25\nO\n0.00 0.00 0.75\nO\n1.00 0.25 0.00", + "slices": "W W W W O O O O O O O O O O O O 0 13 o - o 0 15 - o o 0 10 - o o 0 4 - o o 0 4 o o o 0 11 o o o 1 8 o o o 1 12 - o o 1 9 - o o 1 6 - o o 1 6 o o o 1 14 o + o 2 7 o o o 2 7 + o o 2 14 + o o 2 11 + o o 2 15 o o + 2 12 o o o 3 5 o o o 3 5 + o o 3 10 o o o 3 9 o o - 3 13 + o o 3 8 + o o " + }, + { + "local_env": "P4/mmm\nPd (1a) [Ti]12345[Pd]6789[Pd]%10%111[Ti]1%12%135[Pd@]53[Ti]3%142[Pd@@]24[Ti]47%10[Ti]7%10%142[Pd]263[Ti]39%125[Pd@@]5%13[Ti]68%111[Ti]7235[Pd@@]4%106\nTi (1b) [Pd]1[Pd]2[Pd]34[Pd]5[Ti]6782[Pd]([Pd]1([Pd]5)[Pd]6[Pd]37)[Pd]48\nPd (2g) [Pd]1[Ti]23[Pd][Ti]456[Pd]789%10[Ti]%11%121[Ti]48([Pd]2)[Pd]6%10%12[Ti]59%11[Pd]37\nTi (2h) [Pd]1[Pd]2[Pd]345[Ti]6782[Pd]([Ti]1([Pd][Pd]47)[Pd][Pd]36)[Pd]58\nPd (2h) [Pd]1[Ti]234[Pd][Ti]567[Ti]891[Pd]1%1045[Pd]468[Ti]91([Pd]2)[Ti]7%104[Pd]3", + "composition": "Pd5Ti3", + "cif_symmetrized": "data_Ti3Pd5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ti3Pd5\n_chemical_formula_sum 'Ti3 Pd5'\n_cell_volume 126.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.5 0.5 0.14 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Pd Pd2 2 0.0 0.0 0.24 1.0\n Pd Pd3 2 0.5 0.5 0.38 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Pd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Pd5\n_chemical_formula_sum 'Ti3 Pd5'\n_cell_volume 126.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.14 1.0\n Ti Ti1 1 0.5 0.5 0.86 1.0\n Ti Ti2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.24 1.0\n Pd Pd4 1 0.5 0.5 0.62 1.0\n Pd Pd5 1 0.5 0.5 0.38 1.0\n Pd Pd6 1 0.0 0.0 0.76 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 8.4\nTi 1 4.8 2 29\nPd 1 2.6 3 33 2 -180\nPd 3 2.7 2 30 4 0\nPd 3 2.7 5 61 1 0\nPd 2 2.6 5 63 3 0\nPd 4 2.8 1 63 6 180", + "mbid": "mb-log-kvrh-06747", + "atom_sequences": "Ti Ti Ti Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Ti Ti Ti Pd Pd Pd Pd Pd 3.31 3.31 11.5 90 90 90", + "crystal_text_llm": "3.3 3.3 11.5\n90 90 90\nTi\n0.50 0.50 0.14\nTi\n0.50 0.50 0.86\nTi\n0.00 0.00 0.50\nPd\n0.00 0.00 0.24\nPd\n0.50 0.50 0.62\nPd\n0.50 0.50 0.38\nPd\n0.00 0.00 0.76\nPd\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Pd Pd Pd Pd Pd 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o - 0 5 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 7 o o + 1 7 o + + 1 7 + o + 1 7 + + + 1 4 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 - - o 2 4 - o o 2 4 o - o 2 4 o o o 2 3 o o o 2 6 o o o 3 5 - - o 3 5 - o o 3 5 o - o 3 5 o o o 3 7 o o o 4 6 o o o 4 6 o + o 4 6 + o o 4 6 + + o 4 5 o o o 6 7 o o + 7 7 + o o 7 7 o + o " + }, + { + "local_env": "Amm2\nO (1a) O1[Ti][Ba][Ti]1\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Ti]", + "composition": "BaO3Ti", + "cif_symmetrized": "data_BaTiO3\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.99\n_cell_length_b 5.81\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba2 Ti2 O6'\n_cell_volume 135.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.01 1.0\n Ti Ti1 2 0.5 0.0 0.52 1.0\n O O2 4 0.5 0.24 0.73 1.0\n O O3 2 0.0 0.0 0.48 1.0\n", + "cif_p1": "data_BaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.49\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 67.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.01 0.99 1.0\n Ti Ti3 1 0.5 0.52 0.48 1.0\n O O0 1 0.5 0.49 0.03 1.0\n O O1 1 0.5 0.97 0.51 1.0\n O O2 1 0.0 0.48 0.52 1.0\n", + "zmatrix": "Ba\nTi 1 3.6\nO 2 1.9 1 123\nO 2 1.9 3 98 1 -139\nO 2 2.0 1 50 3 65", + "mbid": "mb-log-kvrh-06750", + "atom_sequences": "Ba Ti O O O", + "atom_sequences_plusplus": "Ba Ti O O O 3.99 4.12 4.12 90 90 90", + "crystal_text_llm": "4.0 4.1 4.1\n90 90 90\nBa\n0.00 0.01 0.99\nTi\n0.50 0.52 0.48\nO\n0.50 0.49 0.03\nO\n0.50 0.97 0.51\nO\n0.00 0.48 0.52", + "slices": "Ba Ti O O O 0 3 - - o 0 3 - - + 0 3 o - o 0 3 o - + 0 2 - - + 0 2 - o + 0 2 o - + 0 2 o o + 0 4 o - o 0 4 o - + 0 4 o o o 0 4 o o + 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o o + 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Pnma\nZr (4a) [S][Zr]([S])([S])([S])([S])[S]\nSr (4c) [S][Sr][S].[S].[S].[S].[S].[S].[S]\nS (4c) [Sr]S([Zr])([Zr])[Sr]\nS (8d) [Sr][S]([Zr])([Zr])([Sr])[Sr]", + "composition": "S12Sr4Zr4", + "cif_symmetrized": "data_SrZrS3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.18\n_cell_length_b 9.85\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrZrS3\n_chemical_formula_sum 'Sr4 Zr4 S12'\n_cell_volume 480.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.08 0.25 0.48 1.0\n Zr Zr1 4 0.0 0.0 0.0 1.0\n S S2 8 0.2 0.55 0.69 1.0\n S S3 4 0.02 0.75 0.1 1.0\n", + "cif_p1": "data_SrZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.79\n_cell_length_b 7.18\n_cell_length_c 9.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrS3\n_chemical_formula_sum 'Sr4 Zr4 S12'\n_cell_volume 480.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.48 0.08 0.25 1.0\n Sr Sr13 1 0.98 0.42 0.75 1.0\n Sr Sr14 1 0.02 0.58 0.25 1.0\n Sr Sr15 1 0.52 0.92 0.75 1.0\n Zr Zr16 1 0.0 0.0 0.0 1.0\n Zr Zr17 1 0.5 0.5 0.0 1.0\n Zr Zr18 1 0.5 0.5 0.5 1.0\n Zr Zr19 1 0.0 0.0 0.5 1.0\n S S0 1 0.4 0.52 0.75 1.0\n S S1 1 0.9 0.98 0.25 1.0\n S S2 1 0.1 0.02 0.75 1.0\n S S3 1 0.6 0.48 0.25 1.0\n S S4 1 0.19 0.3 0.05 1.0\n S S5 1 0.69 0.2 0.95 1.0\n S S6 1 0.31 0.8 0.45 1.0\n S S7 1 0.81 0.7 0.55 1.0\n S S8 1 0.19 0.3 0.45 1.0\n S S9 1 0.69 0.2 0.55 1.0\n S S10 1 0.31 0.8 0.05 1.0\n S S11 1 0.81 0.7 0.95 1.0\n", + "zmatrix": "Sr\nSr 1 6.5\nSr 1 4.7 2 93\nSr 2 4.7 3 52 1 -180\nZr 1 4.1 3 66 2 171\nZr 1 3.9 3 56 5 89\nZr 1 3.9 4 0 3 99\nZr 1 4.1 3 66 5 -82\nS 7 2.6 4 50 2 77\nS 6 5.0 7 61 4 35\nS 8 2.6 9 51 7 152\nS 6 2.6 7 15 1 -81\nS 6 2.6 5 17 3 0\nS 2 3.2 9 60 11 -46\nS 7 2.6 3 51 4 -19\nS 7 2.6 2 47 4 57\nS 7 2.6 8 17 3 0\nS 7 2.6 2 51 1 19\nS 6 2.6 3 51 12 -108\nS 2 3.0 4 42 9 -102", + "mbid": "mb-log-kvrh-06760", + "atom_sequences": "Sr Sr Sr Sr Zr Zr Zr Zr S S S S S S S S S S S S", + "atom_sequences_plusplus": "Sr Sr Sr Sr Zr Zr Zr Zr S S S S S S S S S S S S 6.79 7.18 9.85 90 90 90", + "crystal_text_llm": "6.8 7.2 9.8\n90 90 90\nSr\n0.48 0.08 0.25\nSr\n0.98 0.42 0.75\nSr\n0.02 0.58 0.25\nSr\n0.52 0.92 0.75\nZr\n0.00 0.00 0.00\nZr\n0.50 0.50 0.00\nZr\n0.50 0.50 0.50\nZr\n0.00 0.00 0.50\nS\n0.40 0.52 0.75\nS\n0.90 0.98 0.25\nS\n0.10 0.02 0.75\nS\n0.60 0.48 0.25\nS\n0.19 0.30 0.05\nS\n0.69 0.20 0.95\nS\n0.31 0.80 0.45\nS\n0.81 0.70 0.55\nS\n0.19 0.30 0.45\nS\n0.69 0.20 0.55\nS\n0.31 0.80 0.05\nS\n0.81 0.70 0.95", + "slices": "Sr Sr Sr Sr Zr Zr Zr Zr S S S S S S S S S S S S 0 18 o - o 0 14 o - o 0 12 o o o 0 16 o o o 0 9 o - o 0 13 o o - 0 17 o o o 0 11 o o o 1 17 o o o 1 13 o o o 1 15 o o o 1 19 o o o 1 16 + o o 1 12 + o + 1 10 + o o 1 8 + o o 2 11 - o o 2 19 - o - 2 15 - o o 2 9 - o o 2 12 o o o 2 16 o o o 2 18 o o o 2 14 o o o 3 14 o o o 3 18 o o + 3 8 o o o 3 10 o + o 3 15 o o o 3 19 o o o 3 17 o + o 3 13 o + o 4 19 - - - 4 9 - - o 4 13 - o - 4 18 o - o 4 10 o o - 4 12 o o o 5 12 o o o 5 8 o o - 5 18 o o o 5 13 o o - 5 11 o o o 5 19 o o - 6 16 o o o 6 14 o o o 6 8 o o o 6 11 o o o 6 17 o o o 6 15 o o o 7 9 - - o 7 15 - - o 7 17 - o o 7 14 o - o 7 16 o o o 7 10 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) F[Al](F)(F)(F)(F)F\nF (3d) F[Al].[Al]", + "composition": "AlF3", + "cif_symmetrized": "data_AlF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al1 F3'\n_cell_volume 48.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n F F1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al1 F3'\n_cell_volume 48.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n F F1 1 0.0 0.0 0.5 1.0\n F F2 1 0.0 0.5 0.0 1.0\n F F3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Al\nF 1 1.8\nF 1 1.8 2 90\nF 1 1.8 2 90 3 90", + "mbid": "mb-log-kvrh-06769", + "atom_sequences": "Al F F F", + "atom_sequences_plusplus": "Al F F F 3.64 3.64 3.64 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nAl\n0.00 0.00 0.00\nF\n0.00 0.00 0.50\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00", + "slices": "Al F F F 0 3 - o o 0 3 o o o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "P6_3mc\nI (2a) I[Pb].[Pb].[Pb]\nPb (2b) I[Pb](I)(I)I.[I].[I]\nI (2b) I[Pb].[Pb].[Pb]", + "composition": "I4Pb2", + "cif_symmetrized": "data_PbI2\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 15.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb2 I4'\n_cell_volume 298.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 2 0.33 0.67 0.0 1.0\n I I1 2 0.0 0.0 0.12 1.0\n I I2 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_PbI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 15.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb2 I4'\n_cell_volume 298.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.67 0.33 0.5 1.0\n Pb Pb1 1 0.33 0.67 0.0 1.0\n I I2 1 0.67 0.33 0.88 1.0\n I I3 1 0.0 0.0 0.12 1.0\n I I4 1 0.0 0.0 0.62 1.0\n I I5 1 0.33 0.67 0.38 1.0\n", + "zmatrix": "Pb\nPb 1 8.4\nI 1 6.0 2 161\nI 2 3.3 1 48 3 -106\nI 1 3.3 3 55 4 0\nI 1 3.3 5 89 4 45", + "mbid": "mb-log-kvrh-06793", + "atom_sequences": "Pb Pb I I I I", + "atom_sequences_plusplus": "Pb Pb I I I I 4.66 4.66 15.84 90 90 120", + "crystal_text_llm": "4.7 4.7 15.8\n90 90 119\nPb\n0.67 0.33 0.50\nPb\n0.33 0.67 0.00\nI\n0.67 0.33 0.88\nI\n0.00 0.00 0.12\nI\n0.00 0.00 0.62\nI\n0.33 0.67 0.38", + "slices": "Pb Pb I I I I 0 4 o o o 0 4 + o o 0 4 + + o 0 5 o o o 0 5 o - o 0 5 + o o 1 2 - o - 1 2 o o - 1 2 o + - 1 3 o + o 1 3 o o o 1 3 + + o " + }, + { + "local_env": "P3m1\nCu (1a) I[Cu][Cu]([Cu]I)I.[Cu]I\nI (1a) [Cu][Cu](I)([Cu])[Cu]\nCu (1b) I[Cu][Cu]([Cu]I)I.[Cu]I\nI (1b) [Cu][Cu](I)([Cu])[Cu]", + "composition": "Cu2I2", + "cif_symmetrized": "data_CuI\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 111.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.33 0.67 0.41 1.0\n I I1 2 0.33 0.67 0.76 1.0\n", + "cif_p1": "data_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 111.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.33 0.67 0.85 1.0\n Cu Cu1 1 0.0 0.0 0.66 1.0\n I I2 1 0.0 0.0 0.01 1.0\n I I3 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nI 2 4.8 1 120\nI 1 2.6 2 60 3 0", + "mbid": "mb-log-kvrh-06797", + "atom_sequences": "Cu Cu I I", + "atom_sequences_plusplus": "Cu Cu I I 4.16 4.16 7.44 90 90 120", + "crystal_text_llm": "4.2 4.2 7.4\n90 90 119\nCu\n0.33 0.67 0.85\nCu\n0.00 0.00 0.66\nI\n0.00 0.00 0.01\nI\n0.33 0.67 0.50", + "slices": "Cu Cu I I 0 1 o + o 0 1 o o o 0 1 + + o 0 2 o + + 0 2 o o + 0 2 + + + 0 3 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nAg (1a) [Zn]12[Ag@]34[Zn@]56[Ag@]72[Zn@@]28[Ag@@]91[Zn@@]14[Ag]4%1062[Zn@@]23[Ag@]35[Zn@@]7%10[Ag@@]58[Zn@@]94[Ag@@]12[Zn]35\nZn (1b) [Ag]12345[Zn@]67[Ag]89%104[Zn@]43[Ag]3%11%125[Zn]5%13%141[Ag]1%1568[Ag]68%16%14[Ag@]%14([Zn@@]23[Ag@@]75[Zn@@]%15%16%14)[Zn@@]%128[Ag]94%11%13[Zn@]%1016", + "composition": "AgZn", + "cif_symmetrized": "data_ZnAg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZnAg\n_chemical_formula_sum 'Zn1 Ag1'\n_cell_volume 32.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_ZnAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAg\n_chemical_formula_sum 'Zn1 Ag1'\n_cell_volume 32.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zn\nAg 1 2.8", + "mbid": "mb-log-kvrh-06801", + "atom_sequences": "Zn Ag", + "atom_sequences_plusplus": "Zn Ag 3.19 3.19 3.19 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nZn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00", + "slices": "Zn Ag 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pnnm\nNi (2a) F[Ni](F)(F)(F)(F)F\nF (4g) F[Ni].[Ni].[Ni]", + "composition": "F4Ni2", + "cif_symmetrized": "data_NiF2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.64\n_cell_length_b 4.74\n_cell_length_c 3.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural NiF2\n_chemical_formula_sum 'Ni2 F4'\n_cell_volume 68.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n F F1 4 0.21 0.82 0.5 1.0\n", + "cif_p1": "data_NiF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 4.64\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiF2\n_chemical_formula_sum 'Ni2 F4'\n_cell_volume 68.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.29 0.32 1.0\n F F3 1 0.5 0.21 0.82 1.0\n F F4 1 0.0 0.71 0.68 1.0\n F F5 1 0.5 0.79 0.18 1.0\n", + "zmatrix": "Ni\nNi 1 3.7\nF 1 2.0 2 25\nF 2 2.0 3 90 1 -100\nF 2 2.0 3 80 4 -90\nF 2 2.0 5 90 3 90", + "mbid": "mb-log-kvrh-06802", + "atom_sequences": "Ni Ni F F F F", + "atom_sequences_plusplus": "Ni Ni F F F F 3.12 4.64 4.74 90 90 90", + "crystal_text_llm": "3.1 4.6 4.7\n90 90 90\nNi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nF\n0.00 0.29 0.32\nF\n0.50 0.21 0.82\nF\n0.00 0.71 0.68\nF\n0.50 0.79 0.18", + "slices": "Ni Ni F F F F 0 5 - - o 0 5 o - o 0 3 - o - 0 3 o o - 0 4 o - - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 + o o 1 3 o o o 1 5 o o o " + }, + { + "local_env": "Pna2_1\nLi (4a) [Li][Se].[Se].[Se].[Se]\nSe (4a) [Li][Se][Li].[In].[In]\nSe (4a) [Li][Se][Li].[In].[In]\nIn (4a) [Se][In]([Se])[Se].[Se]", + "composition": "In4Li4Se8", + "cif_symmetrized": "data_LiInSe2\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 7.34\n_cell_length_b 8.57\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural LiInSe2\n_chemical_formula_sum 'Li4 In4 Se8'\n_cell_volume 436.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.09 0.62 1.0 1.0\n In In1 4 0.08 0.13 1.0 1.0\n Se Se2 4 0.08 0.13 0.62 1.0\n Se Se3 4 0.08 0.62 0.63 1.0\n", + "cif_p1": "data_LiInSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 7.34\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiInSe2\n_chemical_formula_sum 'Li4 In4 Se8'\n_cell_volume 436.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.59 0.88 1.0\n Li Li1 1 0.5 0.41 0.12 1.0\n Li Li2 1 0.5 0.91 0.38 1.0\n Li Li3 1 1.0 0.09 0.62 1.0\n In In12 1 1.0 0.58 0.37 1.0\n In In13 1 0.5 0.42 0.63 1.0\n In In14 1 0.5 0.92 0.87 1.0\n In In15 1 1.0 0.08 0.13 1.0\n Se Se4 1 0.62 0.08 0.13 1.0\n Se Se5 1 0.12 0.92 0.87 1.0\n Se Se6 1 0.12 0.42 0.63 1.0\n Se Se7 1 0.62 0.58 0.37 1.0\n Se Se8 1 0.13 0.42 0.12 1.0\n Se Se9 1 0.63 0.58 0.88 1.0\n Se Se10 1 0.63 0.08 0.62 1.0\n Se Se11 1 0.13 0.92 0.38 1.0\n", + "zmatrix": "Li\nLi 1 7.4\nLi 2 4.3 1 54\nLi 1 4.3 2 54 3 -180\nIn 4 4.2 3 31 2 89\nIn 3 4.2 4 30 1 -89\nIn 1 4.2 6 60 3 55\nIn 5 4.2 2 60 4 55\nSe 2 2.6 8 36 5 -143\nSe 7 2.6 6 90 3 89\nSe 6 2.6 10 58 3 -107\nSe 3 2.6 2 35 6 35\nSe 2 2.6 12 109 9 120\nSe 1 2.6 6 36 7 37\nSe 4 2.6 6 36 9 -68\nSe 3 2.6 10 57 12 107", + "mbid": "mb-log-kvrh-06807", + "atom_sequences": "Li Li Li Li In In In In Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Li Li Li Li In In In In Se Se Se Se Se Se Se Se 6.94 7.34 8.57 90 90 90", + "crystal_text_llm": "6.9 7.3 8.6\n90 90 90\nLi\n1.00 0.59 0.88\nLi\n0.50 0.41 0.12\nLi\n0.50 0.91 0.38\nLi\n1.00 0.09 0.62\nIn\n1.00 0.58 0.37\nIn\n0.50 0.42 0.63\nIn\n0.50 0.92 0.87\nIn\n1.00 0.08 0.13\nSe\n0.62 0.08 0.13\nSe\n0.12 0.92 0.87\nSe\n0.12 0.42 0.63\nSe\n0.62 0.58 0.37\nSe\n0.13 0.42 0.12\nSe\n0.63 0.58 0.88\nSe\n0.63 0.08 0.62\nSe\n0.13 0.92 0.38", + "slices": "Li Li Li Li In In In In Se Se Se Se Se Se Se Se 0 13 o o o 0 10 + o o 0 12 + o + 0 9 + o o 1 12 o o o 1 8 o o o 1 13 o o - 1 11 o o o 2 15 o o o 2 11 o o o 2 8 o + o 2 14 o + o 3 14 o o o 3 15 + - o 3 9 + - o 3 10 + o o 4 11 o o o 4 12 + o o 4 10 + o o 4 15 + o o 5 10 o o o 5 14 o o o 5 11 o o o 5 13 o o o 6 9 o o o 6 13 o o o 6 14 o + o 6 8 o + + 7 8 o o o 7 9 + - - 7 15 + - o 7 12 + o o " + }, + { + "local_env": "R-3m\nAu (1a) [O][Au]123([O])[Au]4[Au]3[Au][Au]2[Au]1[Au]4\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Au]", + "composition": "AuCoO2", + "cif_symmetrized": "data_CoAuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 18.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoAuO2\n_chemical_formula_sum 'Co3 Au3 O6'\n_cell_volume 136.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 -0.0 -0.0 0.5 1.0\n Au Au1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_CoAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 6.37\n_cell_angle_alpha 76.75\n_cell_angle_beta 76.75\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAuO2\n_chemical_formula_sum 'Co1 Au1 O2'\n_cell_volume 45.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", + "zmatrix": "Co\nAu 1 4.6\nO 1 1.9 2 108\nO 1 1.9 3 180 2 -33", + "mbid": "mb-log-kvrh-06833", + "atom_sequences": "Co Au O O", + "atom_sequences_plusplus": "Co Au O O 2.92 2.92 6.37 76 76 60", + "crystal_text_llm": "2.9 2.9 6.4\n76 76 60\nCo\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", + "slices": "Co Au O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - " + }, + { + "local_env": "P6_3mc\nAg (2b) I[Ag](I)(I)I\nI (2b) [Ag]I.[Ag].[Ag].[Ag]", + "composition": "Ag2I2", + "cif_symmetrized": "data_AgI\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 7.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag2 I2'\n_cell_volume 146.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.33 0.67 0.0 1.0\n I I1 2 0.33 0.67 0.38 1.0\n", + "cif_p1": "data_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 7.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag2 I2'\n_cell_volume 146.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.33 0.67 0.0 1.0\n Ag Ag1 1 0.67 0.33 0.5 1.0\n I I2 1 0.33 0.67 0.38 1.0\n I I3 1 0.67 0.33 0.88 1.0\n", + "zmatrix": "Ag\nAg 1 4.7\nI 2 2.9 1 36\nI 2 2.9 3 109 1 180", + "mbid": "mb-log-kvrh-06836", + "atom_sequences": "Ag Ag I I", + "atom_sequences_plusplus": "Ag Ag I I 4.71 4.71 7.61 90 90 120", + "crystal_text_llm": "4.7 4.7 7.6\n90 90 120\nAg\n0.33 0.67 0.00\nAg\n0.67 0.33 0.50\nI\n0.33 0.67 0.38\nI\n0.67 0.33 0.88", + "slices": "Ag Ag I I 0 3 - o - 0 3 o o - 0 3 o + - 0 2 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o o " + }, + { + "local_env": "Cmcm\nSi (2c) [Nd]1[Si]2345[Si]1([Nd]2)([Nd]3)[Nd]1[Si@@]25[Nd]3[Si]4[Nd@@]123\nMn (2c) [Nd]1[Si]234[Nd][Si]561[Mn]1789%104[Mn]2[Si]29([Mn]68)[Nd][Si]%10([Mn]31)([Mn]57)[Nd]2\nSi (2c) [Nd]1[Si]234[Si]5671[Mn@]18[Nd@@]93[Nd]3%104[Nd@@]42[Mn@]51[Mn]7%104[Mn]6893\nNd (2c) [Si]1[Si]2[Si]3[Mn@]45[Si]6[Si]1[Nd]1782[Si]2[Si@@]98[Mn@]34[Mn@@]39[Si@]7([Si]1[Si]2)[Mn@]563", + "composition": "Mn2Nd2Si4", + "cif_symmetrized": "data_NdMnSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.07\n_cell_length_b 17.6\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural NdMnSi2\n_chemical_formula_sum 'Nd4 Mn4 Si8'\n_cell_volume 285.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.1 0.75 1.0\n Mn Mn1 4 0.0 0.25 0.25 1.0\n Si Si2 4 0.0 0.32 0.75 1.0\n Si Si3 4 0.0 0.46 0.75 1.0\n", + "cif_p1": "data_NdMnSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.07\n_cell_length_c 9.03\n_cell_angle_alpha 103.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdMnSi2\n_chemical_formula_sum 'Nd2 Mn2 Si4'\n_cell_volume 142.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.25 0.9 0.8 1.0\n Nd Nd7 1 0.75 0.1 0.2 1.0\n Mn Mn4 1 0.75 0.75 0.5 1.0\n Mn Mn5 1 0.25 0.25 0.5 1.0\n Si Si0 1 0.25 0.68 0.36 1.0\n Si Si1 1 0.75 0.32 0.64 1.0\n Si Si2 1 0.75 0.46 0.93 1.0\n Si Si3 1 0.25 0.54 0.07 1.0\n", + "zmatrix": "Nd\nNd 1 6.0\nMn 1 3.3 2 26\nMn 3 2.8 2 64 1 0\nSi 3 2.4 4 54 2 77\nSi 4 2.4 3 54 1 -77\nSi 6 2.5 1 65 4 -141\nSi 5 2.5 2 65 3 141", + "mbid": "mb-log-kvrh-06852", + "atom_sequences": "Nd Nd Mn Mn Si Si Si Si", + "atom_sequences_plusplus": "Nd Nd Mn Mn Si Si Si Si 3.99 4.07 9.03 103 90 90", + "crystal_text_llm": "4.0 4.1 9.0\n103 90 90\nNd\n0.25 0.90 0.80\nNd\n0.75 0.10 0.20\nMn\n0.75 0.75 0.50\nMn\n0.25 0.25 0.50\nSi\n0.25 0.68 0.36\nSi\n0.75 0.32 0.64\nSi\n0.75 0.46 0.93\nSi\n0.25 0.54 0.07", + "slices": "Nd Nd Mn Mn Si Si Si Si 0 5 - o o 0 5 - + o 0 5 o o o 0 5 o + o 0 2 - o o 0 2 o o o 0 6 - o o 0 6 - + o 0 6 o o o 0 6 o + o 0 3 o o o 0 3 o + o 0 7 o o + 0 7 o + + 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 3 o o o 1 3 + o o 1 6 o - - 1 6 o o - 1 2 o - o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 o + o 3 5 - o o 3 5 o o o 3 4 o - o 3 4 o o o 4 7 o o o 5 6 o o o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P3m1\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nSi (1b) [C][Si]([C])([C])[C]\nC (1b) [Si]C([Si])([Si])[Si]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]", + "composition": "C5Si5", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 12.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si5 C5'\n_cell_volume 104.89\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.0 0.0 0.6 1.0\n Si Si2 1 0.33 0.67 0.2 1.0\n Si Si3 1 0.67 0.33 0.4 1.0\n Si Si4 1 0.67 0.33 0.8 1.0\n C C5 1 0.0 0.0 0.15 1.0\n C C6 1 0.0 0.0 0.75 1.0\n C C7 1 0.33 0.67 0.35 1.0\n C C8 1 0.67 0.33 0.55 1.0\n C C9 1 0.67 0.33 0.95 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 12.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si5 C5'\n_cell_volume 104.89\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.4 1.0\n Si Si1 1 0.67 0.33 0.8 1.0\n Si Si2 1 0.0 0.0 0.0 1.0\n Si Si3 1 0.33 0.67 0.2 1.0\n Si Si4 1 0.0 0.0 0.6 1.0\n C C5 1 0.67 0.33 0.95 1.0\n C C6 1 0.33 0.67 0.35 1.0\n C C7 1 0.0 0.0 0.15 1.0\n C C8 1 0.67 0.33 0.55 1.0\n C C9 1 0.0 0.0 0.75 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 1 5.4 2 161\nSi 3 3.1 1 30 2 90\nSi 1 3.1 2 35 4 -60\nC 2 1.9 5 145 1 -180\nC 1 1.9 4 35 5 -35\nC 4 1.9 3 35 7 0\nC 5 1.9 1 35 7 -125\nC 2 1.9 5 35 6 0", + "mbid": "mb-log-kvrh-06857", + "atom_sequences": "Si Si Si Si Si C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si C C C C C 3.09 3.09 12.65 90 90 120", + "crystal_text_llm": "3.1 3.1 12.7\n90 90 119\nSi\n0.67 0.33 0.40\nSi\n0.67 0.33 0.80\nSi\n0.00 0.00 0.00\nSi\n0.33 0.67 0.20\nSi\n0.00 0.00 0.60\nC\n0.67 0.33 0.95\nC\n0.33 0.67 0.35\nC\n0.00 0.00 0.15\nC\n0.67 0.33 0.55\nC\n0.00 0.00 0.75", + "slices": "Si Si Si Si Si C C C C C 0 6 o o o 0 6 o - o 0 6 + o o 0 8 o o o 1 9 o o o 1 9 + o o 1 9 + + o 1 5 o o o 2 5 - o - 2 5 - - - 2 5 o o - 2 7 o o o 3 7 o + o 3 7 o o o 3 7 + + o 3 6 o o o 4 8 - o o 4 8 - - o 4 8 o o o 4 9 o o o " + }, + { + "local_env": "R-3m\nCu (1a) [O][Cu][O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Y].[Y][Y]", + "composition": "CuO2Y", + "cif_symmetrized": "data_YCuO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 17.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y3 Cu3 O6'\n_cell_volume 188.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 -0.0 -0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_YCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 6.09\n_cell_angle_alpha 34.04\n_cell_angle_beta 34.04\n_cell_angle_gamma 34.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y1 Cu1 O2'\n_cell_volume 62.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.5 0.5 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", + "zmatrix": "Y\nCu 1 8.6\nO 1 6.8 2 180\nO 2 1.8 1 0 3 -90", + "mbid": "mb-log-kvrh-06863", + "atom_sequences": "Y Cu O O", + "atom_sequences_plusplus": "Y Cu O O 6.09 6.09 6.09 34 34 34", + "crystal_text_llm": "6.1 6.1 6.1\n34 34 34\nY\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", + "slices": "Y Cu O O 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o o " + }, + { + "local_env": "P1\nF (1a) F[V](F)(F)F.F[V](F)(F)F\nV (1a) [O][V](F)(F)(F)(F)F\nV (1a) [O][V](F)(F)(F)(F)F\nF (1a) [O][V](F)(F)F.O=[V]\nF (1a) [O][V](F)(F)F.O=[V]\nF (1a) [O][V]F.F[V]\nF (1a) [O][V]F.F[V]\nO (1a) [V]O[V]", + "composition": "F5OV2", + "cif_symmetrized": "data_V2OF5\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.2\n_cell_length_b 5.23\n_cell_length_c 5.41\n_cell_angle_alpha 90.96\n_cell_angle_beta 118.24\n_cell_angle_gamma 119.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2OF5\n_chemical_formula_sum 'V2 O1 F5'\n_cell_volume 107.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.68 0.85 0.53 1.0\n V V1 1 0.69 0.33 0.01 1.0\n O O2 1 0.76 0.18 0.79 1.0\n F F3 1 0.18 0.7 0.27 1.0\n F F4 1 0.18 0.99 0.79 1.0\n F F5 1 0.57 0.59 0.77 1.0\n F F6 1 0.6 0.5 0.27 1.0\n F F7 1 0.79 0.11 0.29 1.0\n", + "cif_p1": "data_V2OF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.44\n_cell_length_c 5.23\n_cell_angle_alpha 118.6\n_cell_angle_beta 119.18\n_cell_angle_gamma 90.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2OF5\n_chemical_formula_sum 'V2 O1 F5'\n_cell_volume 107.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.69 0.99 0.33 1.0\n V V1 1 0.16 0.47 0.32 1.0\n O O2 1 0.97 0.21 0.39 1.0\n F F3 1 0.33 0.73 0.23 1.0\n F F4 1 0.39 0.21 0.2 1.0\n F F5 1 0.51 0.71 0.82 1.0\n F F6 1 0.91 0.73 0.43 1.0\n F F7 1 0.8 0.23 0.81 1.0\n", + "zmatrix": "V\nV 1 3.9\nO 2 4.4 1 68\nF 2 2.0 1 14 3 -138\nF 2 2.0 3 22 4 121\nF 2 2.0 4 90 5 91\nF 1 2.0 4 85 3 -6\nF 3 2.7 5 62 6 54", + "mbid": "mb-log-kvrh-06866", + "atom_sequences": "V V O F F F F F", + "atom_sequences_plusplus": "V V O F F F F F 5.2 5.44 5.23 118 119 90", + "crystal_text_llm": "5.2 5.4 5.2\n118 119 90\nV\n0.69 0.99 0.33\nV\n0.16 0.47 0.32\nO\n0.97 0.21 0.39\nF\n0.33 0.73 0.23\nF\n0.39 0.21 0.20\nF\n0.51 0.71 0.82\nF\n0.91 0.73 0.43\nF\n0.80 0.23 0.81", + "slices": "V V O F F F F F 0 5 o o - 0 3 o o o 0 4 o + o 0 6 o o o 0 2 o + o 0 7 o + o 1 7 - o - 1 2 - o o 1 6 - o o 1 4 o o o 1 3 o o o 1 5 o o o " + }, + { + "local_env": "I-42d\nBe (2a) [N][Be][N].[N].[N]\nSi (2b) [N][Si]([N])([N])[N]\nN (4d) [Be][N]([Si])([Si])[Be]", + "composition": "Be2N4Si2", + "cif_symmetrized": "data_BeSiN2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural BeSiN2\n_chemical_formula_sum 'Be4 Si4 N8'\n_cell_volume 135.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n N N2 8 0.25 0.75 0.62 1.0\n", + "cif_p1": "data_BeSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 5.0\n_cell_angle_alpha 114.05\n_cell_angle_beta 114.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSiN2\n_chemical_formula_sum 'Be2 Si2 N4'\n_cell_volume 67.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.25 0.75 0.5 1.0\n Si Si6 1 0.5 0.5 0.0 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n N N2 1 0.38 0.38 0.25 1.0\n N N3 1 0.87 0.88 0.25 1.0\n N N4 1 0.12 0.62 0.75 1.0\n N N5 1 0.62 0.13 0.75 1.0\n", + "zmatrix": "Be\nBe 1 2.9\nSi 1 2.9 2 60\nSi 2 2.9 3 60 1 71\nN 3 1.8 4 35 2 -35\nN 3 1.8 5 109 2 60\nN 2 1.8 5 109 4 -59\nN 4 1.8 7 58 5 -147", + "mbid": "mb-log-kvrh-06875", + "atom_sequences": "Be Be Si Si N N N N", + "atom_sequences_plusplus": "Be Be Si Si N N N N 4.07 4.07 5.0 114 114 90", + "crystal_text_llm": "4.1 4.1 5.0\n114 114 90\nBe\n0.00 0.00 0.00\nBe\n0.25 0.75 0.50\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nN\n0.38 0.38 0.25\nN\n0.87 0.88 0.25\nN\n0.12 0.62 0.75\nN\n0.62 0.13 0.75", + "slices": "Be Be Si Si N N N N 0 5 - - o 0 7 - o - 0 6 o - - 0 4 o o o 1 6 o o o 1 5 - o o 1 4 o o o 1 7 o + o 2 4 o o o 2 6 o o - 2 7 o o - 2 5 o o o 3 7 o o o 3 4 o o o 3 5 o - o 3 6 + o o " + }, + { + "local_env": "P6/mmm\nLi (1a) [C]1=[C][C]=[C][C]=[C]1.[Li]C1=[C][C]=[C][C]=[C]1\nC (6k) [C][C]([C])[C]", + "composition": "C6Li", + "cif_symmetrized": "data_LiC6\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural LiC6\n_chemical_formula_sum 'Li1 C6'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n C C1 6 0.0 0.33 0.5 1.0\n", + "cif_p1": "data_LiC6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiC6\n_chemical_formula_sum 'Li1 C6'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n C C1 1 0.5 0.0 0.33 1.0\n C C2 1 0.5 0.33 0.0 1.0\n C C3 1 0.5 0.67 0.67 1.0\n C C4 1 0.5 0.0 0.67 1.0\n C C5 1 0.5 0.67 0.0 1.0\n C C6 1 0.5 0.33 0.33 1.0\n", + "zmatrix": "Li\nC 1 2.4\nC 1 2.4 2 64\nC 2 2.5 3 60 1 -111\nC 2 1.4 4 90 1 -128\nC 3 1.4 4 90 1 128\nC 4 1.4 2 30 3 0", + "mbid": "mb-log-kvrh-06880", + "atom_sequences": "Li C C C C C C", + "atom_sequences_plusplus": "Li C C C C C C 3.75 4.32 4.32 120 90 90", + "crystal_text_llm": "3.7 4.3 4.3\n119 90 90\nLi\n0.00 0.00 0.00\nC\n0.50 0.00 0.33\nC\n0.50 0.33 0.00\nC\n0.50 0.67 0.67\nC\n0.50 0.00 0.67\nC\n0.50 0.67 0.00\nC\n0.50 0.33 0.33", + "slices": "Li C C C C C C 0 3 - - - 0 3 o - - 0 5 - - o 0 5 o - o 0 4 - o - 0 4 o o - 0 2 - o o 0 2 o o o 0 6 - o o 0 6 o o o 0 1 - o o 0 1 o o o 1 5 o - o 1 6 o o o 1 4 o o o 2 4 o o - 2 5 o o o 2 6 o o o 3 6 o o o 3 4 o + o 3 5 o o + " + }, + { + "local_env": "C2/m\nCe (2i) [Ce@@]123[Ce]456[Ce]782[Ce]29%105[Ce]5%113[Ce@@]31[Ce@@]16[Ce@]64[Ce]489[Ce@]75[Ce@@]5%11[Ce]231[Ce]%10645", + "composition": "Ce2", + "cif_symmetrized": "data_Ce\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.77\n_cell_length_b 3.32\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce4\n_cell_volume 104.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.24 0.5 0.75 1.0\n", + "cif_p1": "data_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 3.33\n_cell_length_c 5.77\n_cell_angle_alpha 73.28\n_cell_angle_beta 73.25\n_cell_angle_gamma 60.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce2\n_cell_volume 52.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.74 0.26 0.25 1.0\n Ce Ce1 1 0.26 0.74 0.75 1.0\n", + "zmatrix": "Ce\nCe 1 3.3", + "mbid": "mb-log-kvrh-06885", + "atom_sequences": "Ce Ce", + "atom_sequences_plusplus": "Ce Ce 3.32 3.33 5.77 73 73 60", + "crystal_text_llm": "3.3 3.3 5.8\n73 73 60\nCe\n0.74 0.26 0.25\nCe\n0.26 0.74 0.75", + "slices": "Ce 0 0 o + o 0 0 o o + 0 0 + o o 0 0 + o - 0 0 + - o 0 0 o + - " + }, + { + "local_env": "Cc\nP (2a) [N]P(=O)([O])[N]\nN (2a) [P]N=[P]\nO (2a) [P]O[P]", + "composition": "N2O2P2", + "cif_symmetrized": "data_PNO\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 6.62\n_cell_length_b 6.63\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 131.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 154.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.37 0.36 0.5 1.0\n N N1 4 0.06 0.32 0.25 1.0\n O O2 4 0.44 0.44 0.25 1.0\n", + "cif_p1": "data_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 5.0\n_cell_angle_alpha 120.09\n_cell_angle_beta 120.09\n_cell_angle_gamma 90.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P2 N2 O2'\n_cell_volume 77.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P4 1 0.01 0.98 1.0 1.0\n P P5 1 0.23 0.76 0.5 1.0\n N N0 1 0.13 0.74 0.75 1.0\n N N1 1 0.99 0.88 0.25 1.0\n O O2 1 0.25 0.38 0.25 1.0\n O O3 1 0.63 0.0 0.75 1.0\n", + "zmatrix": "P\nP 1 2.9\nN 1 1.6 2 23\nN 2 4.5 3 152 1 113\nO 2 1.6 3 107 1 -168\nO 5 3.6 3 85 2 145", + "mbid": "mb-log-kvrh-06895", + "atom_sequences": "P P N N O O", + "atom_sequences_plusplus": "P P N N O O 4.69 4.69 5.0 120 120 90", + "crystal_text_llm": "4.7 4.7 5.0\n120 120 90\nP\n0.01 0.98 1.00\nP\n0.23 0.76 0.50\nN\n0.13 0.74 0.75\nN\n0.99 0.88 0.25\nO\n0.25 0.38 0.25\nO\n0.63 0.00 0.75", + "slices": "P P N N O O 0 5 - + o 0 2 o o o 0 3 - o + 0 4 o + + 1 2 o o o 1 3 - o o 1 4 o o o 1 5 o + o " + }, + { + "local_env": "P6_3/mmc\nSe (4f) [In][Se][In].[In]\nIn (4f) [Se][In]([Se])[Se].[In]", + "composition": "In4Se4", + "cif_symmetrized": "data_InSe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 17.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural InSe\n_chemical_formula_sum 'In4 Se4'\n_cell_volume 253.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.33 0.67 0.33 1.0\n Se Se1 4 0.33 0.67 0.6 1.0\n", + "cif_p1": "data_InSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 17.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSe\n_chemical_formula_sum 'In4 Se4'\n_cell_volume 253.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In4 1 0.33 0.67 0.33 1.0\n In In5 1 0.67 0.33 0.83 1.0\n In In6 1 0.67 0.33 0.67 1.0\n In In7 1 0.33 0.67 0.17 1.0\n Se Se0 1 0.33 0.67 0.6 1.0\n Se Se1 1 0.67 0.33 0.1 1.0\n Se Se2 1 0.67 0.33 0.4 1.0\n Se Se3 1 0.33 0.67 0.9 1.0\n", + "zmatrix": "In\nIn 1 9.1\nIn 2 2.8 1 15\nIn 1 2.8 3 158 2 180\nSe 3 2.7 1 40 2 0\nSe 4 2.7 1 118 5 0\nSe 1 2.7 5 62 3 0\nSe 2 2.7 3 118 5 0", + "mbid": "mb-log-kvrh-06904", + "atom_sequences": "In In In In Se Se Se Se", + "atom_sequences_plusplus": "In In In In Se Se Se Se 4.08 4.08 17.55 90 90 120", + "crystal_text_llm": "4.1 4.1 17.6\n90 90 119\nIn\n0.33 0.67 0.33\nIn\n0.67 0.33 0.83\nIn\n0.67 0.33 0.67\nIn\n0.33 0.67 0.17\nSe\n0.33 0.67 0.60\nSe\n0.67 0.33 0.10\nSe\n0.67 0.33 0.40\nSe\n0.33 0.67 0.90", + "slices": "In In In In Se Se Se Se 0 6 - o o 0 6 o o o 0 6 o + o 0 3 o o o 1 7 o o o 1 7 o - o 1 7 + o o 1 2 o o o 2 4 o o o 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o o o 3 5 o + o " + }, + { + "local_env": "P-3\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Mn]O[Re]", + "composition": "MnO8Re2", + "cif_symmetrized": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 6.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 201.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 2 0.33 0.67 0.28 1.0\n O O2 6 0.17 0.35 0.19 1.0\n O O3 2 0.33 0.67 0.54 1.0\n", + "cif_p1": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 6.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 201.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.33 0.67 0.28 1.0\n Re Re2 1 0.67 0.33 0.72 1.0\n O O3 1 0.67 0.33 0.46 1.0\n O O4 1 0.33 0.67 0.54 1.0\n O O5 1 0.82 0.17 0.81 1.0\n O O6 1 0.17 0.35 0.19 1.0\n O O7 1 0.65 0.82 0.19 1.0\n O O8 1 0.35 0.18 0.81 1.0\n O O9 1 0.83 0.65 0.81 1.0\n O O10 1 0.18 0.83 0.19 1.0\n", + "zmatrix": "Mn\nRe 1 3.9\nRe 2 4.5 1 88\nO 3 1.7 2 50 1 50\nO 2 1.7 4 71 3 0\nO 3 1.8 4 110 5 179\nO 2 1.8 1 8 5 -5\nO 2 1.8 5 110 7 -120\nO 3 1.8 4 110 6 -120\nO 3 1.8 4 110 6 120\nO 2 1.8 5 110 8 -120", + "mbid": "mb-log-kvrh-06905", + "atom_sequences": "Mn Re Re O O O O O O O O", + "atom_sequences_plusplus": "Mn Re Re O O O O O O O O 5.95 5.95 6.56 90 90 120", + "crystal_text_llm": "6.0 6.0 6.6\n90 90 119\nMn\n0.00 0.00 0.00\nRe\n0.33 0.67 0.28\nRe\n0.67 0.33 0.72\nO\n0.67 0.33 0.46\nO\n0.33 0.67 0.54\nO\n0.82 0.17 0.81\nO\n0.17 0.35 0.19\nO\n0.65 0.82 0.19\nO\n0.35 0.18 0.81\nO\n0.83 0.65 0.81\nO\n0.18 0.83 0.19", + "slices": "Mn Re Re O O O O O O O O 0 7 - - o 0 5 - o - 0 6 o o o 0 9 - - - 0 10 o - o 0 8 o o - 1 6 o o o 1 10 o o o 1 7 o o o 1 4 o o o 2 8 o o o 2 5 o o o 2 3 o o o 2 9 o o o " + }, + { + "local_env": "P6_3mc\nZn (2a) [S][Zn]([S])([S])[S]\nS (2a) [Zn]S([Zn])([Zn])[Zn]\nZn (2b) [S][Zn]([S])([S])[S]\nS (2b) [Zn]S([Zn])([Zn])[Zn]", + "composition": "S4Zn4", + "cif_symmetrized": "data_ZnS\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 12.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn4 S4'\n_cell_volume 162.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Zn Zn1 2 0.33 0.67 0.25 1.0\n S S2 2 0.0 0.0 0.19 1.0\n S S3 2 0.33 0.67 0.44 1.0\n", + "cif_p1": "data_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 12.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn4 S4'\n_cell_volume 162.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn4 1 0.67 0.33 0.75 1.0\n Zn Zn5 1 0.33 0.67 0.25 1.0\n Zn Zn6 1 0.0 0.0 0.5 1.0\n Zn Zn7 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.94 1.0\n S S1 1 0.33 0.67 0.44 1.0\n S S2 1 0.0 0.0 0.69 1.0\n S S3 1 0.0 0.0 0.19 1.0\n", + "zmatrix": "Zn\nZn 1 6.7\nZn 1 3.9 2 30\nZn 2 3.9 3 110 1 145\nS 1 2.4 3 145 2 145\nS 3 2.4 2 35 1 35\nS 3 2.4 1 35 6 -125\nS 4 2.4 2 35 6 0", + "mbid": "mb-log-kvrh-06906", + "atom_sequences": "Zn Zn Zn Zn S S S S", + "atom_sequences_plusplus": "Zn Zn Zn Zn S S S S 3.85 3.85 12.61 90 90 120", + "crystal_text_llm": "3.9 3.9 12.6\n90 90 120\nZn\n0.67 0.33 0.75\nZn\n0.33 0.67 0.25\nZn\n0.00 0.00 0.50\nZn\n0.00 0.00 0.00\nS\n0.67 0.33 0.94\nS\n0.33 0.67 0.44\nS\n0.00 0.00 0.69\nS\n0.00 0.00 0.19", + "slices": "Zn Zn Zn Zn S S S S 0 6 o o o 0 6 + o o 0 6 + + o 0 4 o o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 6 o o o 3 4 - o - 3 4 - - - 3 4 o o - 3 7 o o o " + }, + { + "local_env": "Cmcm\nV (2a) [O][V](F)(F)([O])([O])[O]\nF (2c) F[V].[V].[V]\nV (2c) [O][V](F)([O])([O])([O])[O]\nO (2c) [V]O[V].[V]\nO (4e) [V]O[V].[V]", + "composition": "F2O6V4", + "cif_symmetrized": "data_V2O3F\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.41\n_cell_length_b 7.02\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural V2O3F\n_chemical_formula_sum 'V8 O12 F4'\n_cell_volume 269.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.0 0.0 1.0\n V V1 4 0.0 0.45 0.25 1.0\n O O2 8 0.19 0.5 0.0 1.0\n O O3 4 0.0 0.19 0.25 1.0\n F F4 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_V2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2O3F\n_chemical_formula_sum 'V4 O6 F2'\n_cell_volume 134.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.0 0.5 1.0\n V V2 1 0.55 0.45 0.25 1.0\n V V3 1 0.45 0.55 0.75 1.0\n O O4 1 0.19 0.81 0.75 1.0\n O O5 1 0.31 0.31 0.0 1.0\n O O6 1 0.31 0.31 0.5 1.0\n O O7 1 0.69 0.69 0.0 1.0\n O O8 1 0.69 0.69 0.5 1.0\n O O9 1 0.81 0.19 0.25 1.0\n F F10 1 0.2 0.8 0.25 1.0\n F F11 1 0.8 0.2 0.75 1.0\n", + "zmatrix": "V\nV 1 3.0\nV 1 3.6 2 65\nV 3 3.1 2 64 1 165\nO 4 1.8 3 104 2 -90\nO 1 2.0 3 26 2 165\nO 2 2.0 3 26 4 0\nO 3 2.0 6 77 7 -159\nO 4 2.0 3 39 7 180\nO 3 1.8 6 101 7 103\nF 3 2.5 6 79 7 -77\nF 4 2.5 7 79 9 -81", + "mbid": "mb-log-kvrh-06908", + "atom_sequences": "V V V V O O O O O O F F", + "atom_sequences_plusplus": "V V V V O O O O O O F F 4.75 4.75 6.0 90 90 95", + "crystal_text_llm": "4.8 4.8 6.0\n90 90 95\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nV\n0.55 0.45 0.25\nV\n0.45 0.55 0.75\nO\n0.19 0.81 0.75\nO\n0.31 0.31 0.00\nO\n0.31 0.31 0.50\nO\n0.69 0.69 0.00\nO\n0.69 0.69 0.50\nO\n0.81 0.19 0.25\nF\n0.20 0.80 0.25\nF\n0.80 0.20 0.75", + "slices": "V V V V O O O O O O F F 0 7 - - o 0 11 - o - 0 9 - o o 0 4 o - - 0 10 o - o 0 5 o o o 1 8 - - o 1 9 - o o 1 11 - o o 1 10 o - o 1 4 o - o 1 6 o o o 2 5 o o o 2 6 o o o 2 9 o o o 2 7 o o o 2 8 o o o 3 6 o o o 3 5 o o + 3 4 o o o 3 8 o o o 3 7 o o + " + }, + { + "local_env": "P4_332\nSr (4a) [Sr]1[Si]2[Sr][Si]1[Si@]13[Sr][Si]([Sr]1)[Si@@]1([Sr][Si]2[Sr]1)[Sr]3.[Si].[Si]\nSi (8c) [Sr][Si][Si]([Si][Sr])([Sr])[Si].[Sr]", + "composition": "Si8Sr4", + "cif_symmetrized": "data_SrSi2\n_symmetry_space_group_name_H-M P4_332\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 212\n_chemical_formula_structural SrSi2\n_chemical_formula_sum 'Sr4 Si8'\n_cell_volume 283.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+3/4, x+1/4, z+3/4'\n 3 '-x+1/2, -y, z+1/2'\n 4 'y+3/4, -x+3/4, z+1/4'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y+1/4, -x+1/4, -z+1/4'\n 7 '-x, y+1/2, -z+1/2'\n 8 'y+1/4, x+3/4, -z+3/4'\n 9 'z, x, y'\n 10 'z+3/4, -y+3/4, x+1/4'\n 11 'z+1/2, -x+1/2, -y'\n 12 'z+1/4, y+3/4, -x+3/4'\n 13 '-z, x+1/2, -y+1/2'\n 14 '-z+1/4, -y+1/4, -x+1/4'\n 15 '-z+1/2, -x, y+1/2'\n 16 '-z+3/4, y+1/4, x+3/4'\n 17 'y, z, x'\n 18 'x+1/4, z+3/4, -y+3/4'\n 19 '-y, z+1/2, -x+1/2'\n 20 '-x+3/4, z+1/4, y+3/4'\n 21 '-y+1/2, -z, x+1/2'\n 22 '-x+1/4, -z+1/4, -y+1/4'\n 23 'y+1/2, -z+1/2, -x'\n 24 'x+3/4, -z+3/4, y+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.12 0.12 0.12 1.0\n Si Si1 8 0.08 0.58 0.92 1.0\n", + "cif_p1": "data_SrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi2\n_chemical_formula_sum 'Sr4 Si8'\n_cell_volume 283.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.38 0.88 0.62 1.0\n Sr Sr1 1 0.62 0.38 0.88 1.0\n Sr Sr2 1 0.88 0.62 0.38 1.0\n Sr Sr3 1 0.12 0.12 0.12 1.0\n Si Si4 1 0.67 0.17 0.33 1.0\n Si Si5 1 0.33 0.67 0.17 1.0\n Si Si6 1 0.17 0.33 0.67 1.0\n Si Si7 1 0.83 0.83 0.83 1.0\n Si Si8 1 0.08 0.58 0.92 1.0\n Si Si9 1 0.58 0.92 0.08 1.0\n Si Si10 1 0.92 0.08 0.58 1.0\n Si Si11 1 0.42 0.42 0.42 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nSr 2 4.0 1 60\nSr 1 6.1 2 71 3 78\nSi 3 3.3 4 33 2 69\nSi 1 3.3 4 33 3 69\nSi 2 3.3 4 33 1 69\nSi 2 3.3 3 52 1 -63\nSi 7 2.4 1 60 2 95\nSi 6 2.4 3 60 1 95\nSi 5 2.4 2 60 3 95\nSi 5 2.4 6 31 7 -17", + "mbid": "mb-log-kvrh-06910", + "atom_sequences": "Sr Sr Sr Sr Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Sr Sr Sr Sr Si Si Si Si Si Si Si Si 6.57 6.57 6.57 90 90 90", + "crystal_text_llm": "6.6 6.6 6.6\n90 90 90\nSr\n0.38 0.88 0.62\nSr\n0.62 0.38 0.88\nSr\n0.88 0.62 0.38\nSr\n0.12 0.12 0.12\nSi\n0.67 0.17 0.33\nSi\n0.33 0.67 0.17\nSi\n0.17 0.33 0.67\nSi\n0.83 0.83 0.83\nSi\n0.08 0.58 0.92\nSi\n0.58 0.92 0.08\nSi\n0.92 0.08 0.58\nSi\n0.42 0.42 0.42", + "slices": "Sr Sr Sr Sr Si Si Si Si Si Si Si Si 0 5 o o o 0 5 o o + 0 2 - o o 0 2 o o o 0 8 o o o 0 6 o o o 0 6 o + o 0 7 - o o 0 7 o o o 0 3 o + o 0 3 o + + 0 10 - + o 0 10 o + o 0 11 o o o 0 11 o + o 0 1 o o o 0 1 o + o 0 4 o + o 0 9 o o o 0 9 o o + 1 6 o o o 1 6 + o o 1 3 o o + 1 3 + o + 1 9 o - + 1 9 o o + 1 11 o o o 1 11 o o + 1 5 o o + 1 8 o o o 1 8 + o o 1 10 o o o 1 4 o o o 1 4 o o + 1 7 o - o 1 7 o o o 1 2 o o o 1 2 o o + 2 4 o o o 2 4 o + o 2 11 o o o 2 11 + o o 2 9 o o o 2 5 o o o 2 5 + o o 2 7 o o - 2 7 o o o 2 3 + o o 2 3 + + o 2 8 + o - 2 8 + o o 2 6 + o o 2 10 o o o 2 10 o + o 3 8 o - - 3 8 o o - 3 10 - o - 3 10 - o o 3 9 - - o 3 9 o - o 3 7 - - - 3 4 - o o 3 4 o o o 3 5 o - o 3 5 o o o 3 6 o o - 3 6 o o o 3 11 o o o 4 9 o - o 4 11 o o o 4 10 o o o 5 8 o o - 5 11 o o o 5 9 o o o 6 10 - o o 6 8 o o o 6 11 o o o 7 9 o o + 7 8 + o o 7 10 o + o " + }, + { + "local_env": "R-3\nCr (2c) Cl[Cr](Cl)(Cl)(Cl)(Cl)Cl\nCl (6f) Cl[Cr].[Cr]", + "composition": "Cl6Cr2", + "cif_symmetrized": "data_CrCl3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 20.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CrCl3\n_chemical_formula_sum 'Cr6 Cl18'\n_cell_volume 640.95\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 6 0.0 0.0 0.33 1.0\n Cl Cl1 18 0.0 0.36 0.93 1.0\n", + "cif_p1": "data_CrCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 7.6\n_cell_angle_alpha 46.89\n_cell_angle_beta 46.89\n_cell_angle_gamma 46.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCl3\n_chemical_formula_sum 'Cr2 Cl6'\n_cell_volume 213.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.67 0.67 0.67 1.0\n Cr Cr1 1 0.33 0.33 0.33 1.0\n Cl Cl2 1 0.58 0.93 0.29 1.0\n Cl Cl3 1 0.71 0.42 0.07 1.0\n Cl Cl4 1 0.29 0.58 0.93 1.0\n Cl Cl5 1 0.07 0.71 0.42 1.0\n Cl Cl6 1 0.42 0.07 0.71 1.0\n Cl Cl7 1 0.93 0.29 0.58 1.0\n", + "zmatrix": "Cr\nCr 1 6.7\nCl 1 2.4 2 56\nCl 2 2.4 3 48 1 -105\nCl 1 2.4 3 91 4 -69\nCl 2 2.4 4 91 5 46\nCl 2 2.4 6 91 4 91\nCl 1 2.4 3 91 5 91", + "mbid": "mb-log-kvrh-06913", + "atom_sequences": "Cr Cr Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cr Cr Cl Cl Cl Cl Cl Cl 7.6 7.6 7.6 46 46 46", + "crystal_text_llm": "7.6 7.6 7.6\n46 46 46\nCr\n0.67 0.67 0.67\nCr\n0.33 0.33 0.33\nCl\n0.58 0.93 0.29\nCl\n0.71 0.42 0.07\nCl\n0.29 0.58 0.93\nCl\n0.07 0.71 0.42\nCl\n0.42 0.07 0.71\nCl\n0.93 0.29 0.58", + "slices": "Cr Cr Cl Cl Cl Cl Cl Cl 0 4 o o o 0 3 o o + 0 6 o + o 0 7 o o o 0 2 o o o 0 5 + o o 1 7 - o o 1 6 o o o 1 5 o o o 1 2 o - o 1 4 o o - 1 3 o o o " + }, + { + "local_env": "P-1\nSb (2i) [O][Sb]([O])[O].[S]\nSb (2i) [O][Sb]([O])[O].[S]\nSb (2i) [S][Sb]([S])[S].[S].[S]\nSb (2i) [S][Sb]([S])[S].[S].[S]\nO (2i) [Sb]O[Sb]1O[Sb]O1\nO (2i) [Sb]O[Sb]1O[Sb]O1\nS (2i) [Sb]S[Sb]([O])[O].[Sb]\nS (2i) [Sb]S[Sb]([O])[O].[Sb]\nS (2i) [Sb]S[Sb].[Sb]\nS (2i) [Sb]S[Sb].[Sb]", + "composition": "O4S8Sb8", + "cif_symmetrized": "data_Sb2S2O\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.06\n_cell_length_b 8.24\n_cell_length_c 11.07\n_cell_angle_alpha 100.76\n_cell_angle_beta 104.23\n_cell_angle_gamma 109.86\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Sb2S2O\n_chemical_formula_sum 'Sb8 S8 O4'\n_cell_volume 481.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 2 0.02 0.66 0.63 1.0\n Sb Sb1 2 0.04 0.17 0.63 1.0\n Sb Sb2 2 0.34 0.35 0.09 1.0\n Sb Sb3 2 0.38 0.87 0.14 1.0\n S S4 2 0.23 0.52 0.91 1.0\n S S5 2 0.23 0.05 0.91 1.0\n S S6 2 0.49 0.81 0.71 1.0\n S S7 2 0.49 0.71 0.3 1.0\n O O8 2 0.03 0.9 0.57 1.0\n O O9 2 0.07 0.41 0.57 1.0\n", + "cif_p1": "data_Sb2S2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 8.24\n_cell_length_c 11.07\n_cell_angle_alpha 100.76\n_cell_angle_beta 104.23\n_cell_angle_gamma 109.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2S2O\n_chemical_formula_sum 'Sb8 S8 O4'\n_cell_volume 481.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb12 1 0.34 0.35 0.09 1.0\n Sb Sb13 1 0.66 0.65 0.91 1.0\n Sb Sb14 1 0.38 0.87 0.14 1.0\n Sb Sb15 1 0.62 0.13 0.86 1.0\n Sb Sb16 1 0.98 0.34 0.37 1.0\n Sb Sb17 1 0.02 0.66 0.63 1.0\n Sb Sb18 1 0.96 0.83 0.37 1.0\n Sb Sb19 1 0.04 0.17 0.63 1.0\n S S4 1 0.77 0.48 0.09 1.0\n S S5 1 0.23 0.52 0.91 1.0\n S S6 1 0.77 0.95 0.09 1.0\n S S7 1 0.23 0.05 0.91 1.0\n S S8 1 0.49 0.81 0.71 1.0\n S S9 1 0.51 0.19 0.29 1.0\n S S10 1 0.51 0.29 0.7 1.0\n S S11 1 0.49 0.71 0.3 1.0\n O O0 1 0.93 0.59 0.43 1.0\n O O1 1 0.07 0.41 0.57 1.0\n O O2 1 0.97 0.1 0.43 1.0\n O O3 1 0.03 0.9 0.57 1.0\n", + "zmatrix": "Sb\nSb 1 8.5\nSb 1 4.1 2 83\nSb 2 4.1 1 83 3 -180\nSb 1 4.4 4 45 2 102\nSb 2 4.4 3 45 1 -102\nSb 3 4.0 5 29 1 -174\nSb 4 4.0 6 29 2 174\nS 1 2.5 7 54 5 -70\nS 2 2.5 8 54 6 70\nS 3 2.5 7 60 9 -70\nS 4 2.5 8 60 10 70\nS 6 2.5 2 40 10 163\nS 5 2.5 1 40 9 -163\nS 8 2.5 4 39 2 53\nS 7 2.5 3 39 1 -53\nO 5 2.2 7 20 14 -73\nO 6 2.2 8 20 13 73\nO 5 2.2 14 87 17 142\nO 6 2.2 13 87 18 -142", + "mbid": "mb-log-kvrh-06919", + "atom_sequences": "Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S O O O O", + "atom_sequences_plusplus": "Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S O O O O 6.06 8.24 11.07 100 104 109", + "crystal_text_llm": "6.1 8.2 11.1\n100 104 109\nSb\n0.34 0.35 0.09\nSb\n0.66 0.65 0.91\nSb\n0.38 0.87 0.14\nSb\n0.62 0.13 0.86\nSb\n0.98 0.34 0.37\nSb\n0.02 0.66 0.63\nSb\n0.96 0.83 0.37\nSb\n0.04 0.17 0.63\nS\n0.77 0.48 0.09\nS\n0.23 0.52 0.91\nS\n0.77 0.95 0.09\nS\n0.23 0.05 0.91\nS\n0.49 0.81 0.71\nS\n0.51 0.19 0.29\nS\n0.51 0.29 0.70\nS\n0.49 0.71 0.30\nO\n0.93 0.59 0.43\nO\n0.07 0.41 0.57\nO\n0.97 0.10 0.43\nO\n0.03 0.90 0.57", + "slices": "Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S O O O O 0 9 o o - 0 15 o o o 0 11 o o - 0 13 o o o 0 8 o o o 1 9 o o o 1 12 o o o 1 10 o o + 1 14 o o o 1 8 o o + 2 13 o + o 2 15 o o o 2 10 o o o 3 11 o o o 3 14 o o o 3 12 o - o 4 16 o o o 4 18 o o o 4 17 + o o 4 13 o o o 5 16 - o o 5 19 o o o 5 17 o o o 5 12 o o o 6 15 o o o 6 18 o + o 6 16 o o o 6 19 + o o 7 18 - o o 7 17 o o o 7 19 o - o 7 14 o o o 16 19 + o o 16 17 + o o 17 18 - o o 18 19 + - o " + }, + { + "local_env": "I4/mmm\nRu (1a) [O][Ru]([O])([O])([O])([O])[O]\nO (2c) O1[Ru]234[Ba][Ru]1([Ba]2)([Ba]3)[Ba]4\nO (2e) [Ba][Ru]12(O[Ba][Ba]1)[Ba][Ba]2\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2O4Ru", + "cif_symmetrized": "data_Ba2RuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 13.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba2RuO4\n_chemical_formula_sum 'Ba4 Ru2 O8'\n_cell_volume 222.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.36 1.0\n Ru Ru1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.15 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2RuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 7.35\n_cell_angle_alpha 106.05\n_cell_angle_beta 106.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2RuO4\n_chemical_formula_sum 'Ba2 Ru1 O4'\n_cell_volume 111.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.36 0.36 0.71 1.0\n Ba Ba1 1 0.64 0.64 0.29 1.0\n Ru Ru2 1 0.0 0.0 0.0 1.0\n O O3 1 0.15 0.15 0.31 1.0\n O O4 1 0.85 0.85 0.69 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 4.1\nRu 2 3.5 1 79\nO 3 2.1 1 0 2 126\nO 2 2.7 1 45 4 -180\nO 3 2.0 2 54 4 119\nO 3 2.0 2 54 6 121", + "mbid": "mb-log-kvrh-06928", + "atom_sequences": "Ba Ba Ru O O O O", + "atom_sequences_plusplus": "Ba Ba Ru O O O O 4.06 4.06 7.35 106 106 90", + "crystal_text_llm": "4.1 4.1 7.3\n106 106 90\nBa\n0.36 0.36 0.71\nBa\n0.64 0.64 0.29\nRu\n0.00 0.00 0.00\nO\n0.15 0.15 0.31\nO\n0.85 0.85 0.69\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Ba Ba Ru O O O O 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 5 o o + 0 5 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "R-3m\nCr (1a) [S][Cr]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Cr])([Cr])([Cr])([Na])[Na]", + "composition": "CrNaS2", + "cif_symmetrized": "data_NaCrS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 19.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaCrS2\n_chemical_formula_sum 'Na3 Cr3 S6'\n_cell_volume 217.64\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n Cr Cr1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.27 1.0\n", + "cif_p1": "data_NaCrS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 30.61\n_cell_angle_beta 30.61\n_cell_angle_gamma 30.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrS2\n_chemical_formula_sum 'Na1 Cr1 S2'\n_cell_volume 72.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Cr Cr3 1 0.0 0.0 0.0 1.0\n S S1 1 0.73 0.73 0.73 1.0\n S S2 1 0.27 0.27 0.27 1.0\n", + "zmatrix": "Na\nCr 1 9.7\nS 1 4.5 2 180\nS 1 4.5 2 0 3 -90", + "mbid": "mb-log-kvrh-06930", + "atom_sequences": "Na Cr S S", + "atom_sequences_plusplus": "Na Cr S S 6.81 6.81 6.81 30 30 30", + "crystal_text_llm": "6.8 6.8 6.8\n30 30 30\nNa\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nS\n0.73 0.73 0.73\nS\n0.27 0.27 0.27", + "slices": "Na Cr S S 0 2 o - o 0 2 - o o 0 2 o o - 0 3 o o + 0 3 + o o 0 3 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 2 - - o 1 2 o - - 1 2 - o - " + }, + { + "local_env": "I4/mmm\nHo (1a) [Ga][Ho]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nTi (2d) [Ga]1[Ga]2[Ti]341[Ti]152([Ga]4[Ga]3)[Ga]2[Ga]1[Ti]152[Ga][Ga]1\nGa (4h) [Ho]1[Ti]234[Ga]5[Ti]61([Ho]25)[Ga]1[Ti@@]26[Ga]5[Ti]64([Ga]3[Ga]16)[Ho]25", + "composition": "Ga4HoTi2", + "cif_symmetrized": "data_Ho(TiGa2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 6.77\n_cell_length_b 6.77\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ho(TiGa2)2\n_chemical_formula_sum 'Ho2 Ti4 Ga8'\n_cell_volume 249.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.0 0.5 0.25 1.0\n Ga Ga2 8 0.2 0.2 0.5 1.0\n", + "cif_p1": "data_Ho(TiGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 75.8\n_cell_angle_beta 60.31\n_cell_angle_gamma 60.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(TiGa2)2\n_chemical_formula_sum 'Ho1 Ti2 Ga4'\n_cell_volume 124.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.25 0.5 0.5 1.0\n Ti Ti2 1 0.75 0.5 0.5 1.0\n Ga Ga3 1 0.7 0.0 0.6 1.0\n Ga Ga4 1 0.3 0.0 0.4 1.0\n Ga Ga5 1 0.7 0.6 0.0 1.0\n Ga Ga6 1 0.3 0.4 0.0 1.0\n", + "zmatrix": "Ho\nTi 1 5.3\nTi 2 2.7 1 140\nGa 2 2.8 3 61 1 57\nGa 2 2.8 4 63 1 9\nGa 2 2.8 3 61 4 -114\nGa 5 2.7 2 61 6 -44", + "mbid": "mb-log-kvrh-06933", + "atom_sequences": "Ho Ti Ti Ga Ga Ga Ga", + "atom_sequences_plusplus": "Ho Ti Ti Ga Ga Ga Ga 5.46 5.51 5.51 75 60 60", + "crystal_text_llm": "5.5 5.5 5.5\n75 60 60\nHo\n0.00 0.00 0.00\nTi\n0.25 0.50 0.50\nTi\n0.75 0.50 0.50\nGa\n0.70 0.00 0.60\nGa\n0.30 0.00 0.40\nGa\n0.70 0.60 0.00\nGa\n0.30 0.40 0.00", + "slices": "Ho Ti Ti Ga Ga Ga Ga 0 6 o - o 0 6 - o o 0 6 o o o 0 1 o - - 0 1 o - o 0 1 - o o 0 1 o o - 0 5 - - o 0 5 o - o 0 5 - o o 0 2 - - o 0 2 o - - 0 2 - o - 0 2 - o o 0 3 - o - 0 3 - o o 0 3 o o - 0 4 - o o 0 4 o o - 0 4 o o o 1 6 o o o 1 6 o o + 1 4 o o o 1 4 o + o 1 3 - + o 1 3 o o o 1 2 - o o 1 2 o o o 1 5 - o + 1 5 o o o 2 3 o o o 2 3 o + o 2 6 o o + 2 6 + o o 2 4 o + o 2 4 + o o 2 5 o o o 2 5 o o + 3 5 o - + 3 4 o o o 3 4 + o o 3 6 o o + 4 5 o - o 4 6 o o o 5 6 o o o 5 6 + o o " + }, + { + "local_env": "C2/m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nNa (1d) [O][Na].[O].[O].[O].[O].[O]\nFe (2g) [O][Fe]([O])([O])([O])([O])[O]\nNa (2h) [O][Na].[O][Na].[O].[O].[O].[O]\nO (2i) [Na][Fe]O[Fe].[Na][Na].[Na]\nO (4j) [Na][Fe]O[Fe].[Na][Na].[Na]", + "composition": "Fe2Na4O6", + "cif_symmetrized": "data_Na2FeO3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.36\n_cell_length_b 9.31\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na8 Fe4 O12'\n_cell_volume 273.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.16 0.5 1.0\n Na Na1 2 0.0 0.0 0.0 1.0\n Na Na2 2 0.0 0.5 0.5 1.0\n Fe Fe3 4 0.0 0.33 0.0 1.0\n O O4 8 0.24 0.31 0.8 1.0\n O O5 4 0.19 0.5 0.2 1.0\n", + "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.79\n_cell_angle_alpha 80.73\n_cell_angle_beta 99.27\n_cell_angle_gamma 59.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 136.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.16 0.16 0.5 1.0\n Na Na1 1 0.84 0.84 0.5 1.0\n Na Na2 1 0.5 0.5 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n Fe Fe4 1 0.67 0.67 0.0 1.0\n Fe Fe5 1 0.33 0.33 0.0 1.0\n O O6 1 0.31 0.69 0.8 1.0\n O O7 1 0.07 0.55 0.2 1.0\n O O8 1 0.45 0.93 0.2 1.0\n O O9 1 0.93 0.45 0.8 1.0\n O O10 1 0.55 0.07 0.8 1.0\n O O11 1 0.69 0.31 0.2 1.0\n", + "zmatrix": "Na\nNa 1 6.4\nNa 1 3.2 2 0\nNa 1 3.2 3 117 2 -9\nFe 3 3.3 2 62 1 18\nFe 4 3.1 5 0 3 0\nO 3 2.3 1 90 2 156\nO 6 2.0 1 43 3 -64\nO 5 2.0 2 43 3 64\nO 2 2.3 3 51 7 69\nO 1 2.3 3 51 7 -69\nO 5 2.0 6 40 3 49", + "mbid": "mb-log-kvrh-06941", + "atom_sequences": "Na Na Na Na Fe Fe O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe Fe O O O O O O 5.37 5.37 5.79 80 99 59", + "crystal_text_llm": "5.4 5.4 5.8\n80 99 59\nNa\n0.16 0.16 0.50\nNa\n0.84 0.84 0.50\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nFe\n0.67 0.67 0.00\nFe\n0.33 0.33 0.00\nO\n0.31 0.69 0.80\nO\n0.07 0.55 0.20\nO\n0.45 0.93 0.20\nO\n0.93 0.45 0.80\nO\n0.55 0.07 0.80\nO\n0.69 0.31 0.20", + "slices": "Na Na Na Na Fe Fe O O O O O O 0 6 o - o 0 11 - o o 0 9 - o o 0 8 o - o 0 10 o o o 0 7 o o o 1 9 o o o 1 8 o o o 1 10 o + o 1 7 + o o 1 6 + o o 1 11 o + o 2 10 o o o 2 7 o o o 2 6 o o o 2 11 o o o 2 9 o o o 2 8 o o o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 11 o o o 4 6 o o - 4 8 o o o 4 9 o o - 4 7 + o o 4 10 o + - 5 8 o - o 5 9 - o - 5 7 o o o 5 10 o o - 5 11 o o o 5 6 o o - " + }, + { + "local_env": "I4mm\nSn (1a) [Ir][Sn]12[Ir]3[Ir]1[Ir][Ir]23\nIr (1a) [Sn][Ir]1234[Sn]5[Ir@]67[Sn]1[Ir@@]17[Sn]2[Ir]241[Sn]3[Ir@]562\nSn (2b) [Sn]1[Ir]23[Sn][Ir]45[Sn]63[Ir]1([Sn][Ir]6([Sn]2)[Sn]5)[Sn]4\nSn (4c) [Sn][Ir@]12[Ir@]34[Ir]52([Sn@]21[Ir@@]1([Ir@@]2([Sn]4)[Sn]1)[Sn]5)[Sn]3\nIr (4d) [Sn]12[Sn]3[Ir]4567[Sn@]83[Ir@@]32[Ir@@]21[Sn]4[Sn]6[Sn]7[Ir@]83[Sn]52", + "composition": "Ir5Sn7", + "cif_symmetrized": "data_Sn7Ir5\n_symmetry_space_group_name_H-M I4mm\n_cell_length_a 8.68\n_cell_length_b 8.68\n_cell_length_c 6.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 107\n_chemical_formula_structural Sn7Ir5\n_chemical_formula_sum 'Sn14 Ir10'\n_cell_volume 492.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 '-x, y, z'\n 6 'y, x, z'\n 7 'x, -y, z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x+1/2, z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.21 0.21 0.51 1.0\n Sn Sn1 4 0.0 0.5 0.41 1.0\n Sn Sn2 2 0.0 0.0 0.9 1.0\n Ir Ir3 8 0.0 0.24 0.18 1.0\n Ir Ir4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Sn7Ir5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 77.2\n_cell_angle_beta 61.92\n_cell_angle_gamma 61.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn7Ir5\n_chemical_formula_sum 'Sn7 Ir5'\n_cell_volume 246.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.73 0.0 0.57 1.0\n Sn Sn1 1 0.3 0.43 0.0 1.0\n Sn Sn2 1 0.73 0.57 0.0 1.0\n Sn Sn3 1 0.3 0.0 0.43 1.0\n Sn Sn4 1 0.41 0.5 0.5 1.0\n Sn Sn5 1 0.9 0.0 0.0 1.0\n Sn Sn6 1 0.91 0.5 0.5 1.0\n Ir Ir7 1 0.93 0.24 0.24 1.0\n Ir Ir8 1 0.18 0.76 0.24 1.0\n Ir Ir9 1 0.18 0.24 0.76 1.0\n Ir Ir10 1 0.42 0.76 0.76 1.0\n Ir Ir11 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 5.5\nSn 2 3.4 1 63\nSn 1 3.4 2 42 3 180\nSn 1 3.2 3 38 2 -82\nSn 3 3.6 1 46 2 -63\nSn 5 3.3 3 78 1 75\nIr 7 2.7 3 42 1 31\nIr 5 2.7 2 42 3 80\nIr 5 2.7 4 42 1 -80\nIr 7 2.7 5 55 8 180\nIr 6 2.6 2 46 4 55", + "mbid": "mb-log-kvrh-06943", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Ir Ir Ir Ir Ir", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Ir Ir Ir Ir Ir 6.55 6.95 6.95 77 61 61", + "crystal_text_llm": "6.5 7.0 7.0\n77 61 61\nSn\n0.73 0.00 0.57\nSn\n0.30 0.43 0.00\nSn\n0.73 0.57 0.00\nSn\n0.30 0.00 0.43\nSn\n0.41 0.50 0.50\nSn\n0.90 0.00 0.00\nSn\n0.91 0.50 0.50\nIr\n0.93 0.24 0.24\nIr\n0.18 0.76 0.24\nIr\n0.18 0.24 0.76\nIr\n0.42 0.76 0.76\nIr\n0.50 0.00 0.00", + "slices": "Sn Sn Sn Sn Sn Sn Sn Ir Ir Ir Ir Ir 0 10 o - o 0 6 o - o 0 9 o o o 0 4 o o o 0 11 o o + 0 8 + - o 0 7 o o o 1 11 o o o 1 9 o o - 1 7 - o o 1 6 - o o 1 10 o o - 1 4 o o - 1 8 o o o 2 4 o o o 2 11 o + o 2 10 o o - 2 8 o o o 2 9 + o - 2 6 o o - 2 7 o o o 3 8 o - o 3 4 o - o 3 7 - o o 3 6 - o o 3 10 o - o 3 11 o o o 3 9 o o o 4 9 o o o 4 8 o o o 4 6 - o o 4 6 o o o 4 7 o o o 4 10 o o o 5 11 o o o 5 10 + - - 5 8 + - o 5 9 + o - 5 7 o o o 6 7 o o o 6 10 o o o 6 9 + o o 6 8 + o o 7 11 + o o 7 8 + - o 7 9 + o - 8 11 o + o 8 10 o o - 9 11 o o + 9 10 o - o 10 11 o + + " + }, + { + "local_env": "I4/mmm\nP (2c) [P]1[U@]23[U@]1([P]2)[P@@]13[U@]23[U@]1([P]2)[P]3\nU (2e) [P][U]([Te])([Te])([P])([P])[P].[Te].[Te].[Te]\nTe (2e) [Te]1[U]2[U@]34[Te][U@@]51[Te][U]4[U@]2([Te]5)[Te]3", + "composition": "P2Te2U2", + "cif_symmetrized": "data_UTeP\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 16.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural UTeP\n_chemical_formula_sum 'U4 Te4 P4'\n_cell_volume 280.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.0 0.0 0.11 1.0\n Te Te1 4 0.0 0.0 0.32 1.0\n P P2 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_UTeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 8.9\n_cell_angle_alpha 103.27\n_cell_angle_beta 103.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeP\n_chemical_formula_sum 'U2 Te2 P2'\n_cell_volume 140.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.89 0.89 0.78 1.0\n U U5 1 0.11 0.11 0.22 1.0\n Te Te2 1 0.32 0.32 0.63 1.0\n Te Te3 1 0.68 0.68 0.37 1.0\n P P0 1 0.0 0.5 0.0 1.0\n P P1 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "U\nU 1 5.6\nTe 1 3.2 2 35\nTe 2 3.2 1 35 3 180\nP 2 2.7 4 78 3 147\nP 2 2.7 5 63 4 -82", + "mbid": "mb-log-kvrh-06946", + "atom_sequences": "U U Te Te P P", + "atom_sequences_plusplus": "U U Te Te P P 4.09 4.09 8.9 103 103 90", + "crystal_text_llm": "4.1 4.1 8.9\n103 103 90\nU\n0.89 0.89 0.78\nU\n0.11 0.11 0.22\nTe\n0.32 0.32 0.63\nTe\n0.68 0.68 0.37\nP\n0.00 0.50 0.00\nP\n0.50 0.00 0.00", + "slices": "U U Te Te P P 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 5 o + + 0 5 + + + 0 4 + o + 0 4 + + + 0 3 o o o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 o o + 2 4 + o + 2 5 o o + 2 5 o + + 3 5 o o o 3 5 o + o 3 4 o o o 3 4 + o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P1\nO (1a) O=[P]\nO (1a) O=[P]\nP (1a) [O]P(=O)([O])[O]\nP (1a) [O]P(=O)([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])[O].[O]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[P]", + "composition": "Fe2O7P2", + "cif_symmetrized": "data_Fe2P2O7\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 4.58\n_cell_length_b 5.3\n_cell_length_c 5.62\n_cell_angle_alpha 103.5\n_cell_angle_beta 98.61\n_cell_angle_gamma 99.22\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Fe2P2O7\n_chemical_formula_sum 'Fe2 P2 O7'\n_cell_volume 128.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.48 0.82 0.7 1.0\n P P1 2 0.09 0.29 0.79 1.0\n O O2 2 0.21 0.88 0.37 1.0\n O O3 2 0.27 0.44 0.64 1.0\n O O4 2 0.28 0.12 0.92 1.0\n O O5 1 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Fe2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 5.3\n_cell_length_c 5.62\n_cell_angle_alpha 103.5\n_cell_angle_beta 98.61\n_cell_angle_gamma 99.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2P2O7\n_chemical_formula_sum 'Fe2 P2 O7'\n_cell_volume 128.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe9 1 0.55 0.61 0.3 1.0\n Fe Fe10 1 0.51 0.26 0.7 1.0\n P P7 1 0.12 0.72 0.79 1.0\n P P8 1 0.94 0.14 0.21 1.0\n O O0 1 0.82 0.55 0.63 1.0\n O O1 1 0.3 0.87 0.64 1.0\n O O2 1 0.31 0.56 0.92 1.0\n O O3 1 0.03 0.93 1.0 1.0\n O O4 1 0.24 0.31 0.37 1.0\n O O5 1 0.76 0.99 0.36 1.0\n O O6 1 0.75 0.31 0.08 1.0\n", + "zmatrix": "Fe\nFe 1 3.3\nP 2 3.2 1 67\nP 1 3.2 2 67 3 180\nO 2 2.1 1 41 4 75\nO 3 1.5 1 39 5 107\nO 3 1.5 2 36 6 -128\nO 3 1.6 6 107 7 117\nO 1 2.1 2 41 5 180\nO 1 2.0 6 75 5 -97\nO 4 1.5 1 36 5 -168", + "mbid": "mb-log-kvrh-06959", + "atom_sequences": "Fe Fe P P O O O O O O O", + "atom_sequences_plusplus": "Fe Fe P P O O O O O O O 4.58 5.3 5.62 103 98 99", + "crystal_text_llm": "4.6 5.3 5.6\n103 98 99\nFe\n0.55 0.61 0.30\nFe\n0.51 0.26 0.70\nP\n0.12 0.72 0.79\nP\n0.94 0.14 0.21\nO\n0.82 0.55 0.63\nO\n0.30 0.87 0.64\nO\n0.31 0.56 0.92\nO\n0.03 0.93 1.00\nO\n0.24 0.31 0.37\nO\n0.76 0.99 0.36\nO\n0.75 0.31 0.08", + "slices": "Fe Fe P P O O O O O O O 0 6 o o - 0 8 o o o 0 10 o o o 0 4 o o o 0 9 o o o 1 5 o - o 1 8 o o o 1 6 o o o 1 4 o o o 1 10 o o + 2 4 - o o 2 7 o o o 2 6 o o o 2 5 o o o 3 9 o - o 3 10 o o o 3 7 + - - 3 8 + o o " + }, + { + "local_env": "P3_221\nTe (3a) [Te][Te][Te].[Te].[Te].[Te].[Te]", + "composition": "Te3", + "cif_symmetrized": "data_Te\n_symmetry_space_group_name_H-M P3_221\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 154\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 104.87\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+2/3'\n 3 '-x+y, -x, z+1/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+1/3'\n 6 '-x, -x+y, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 3 0.0 0.27 0.33 1.0\n", + "cif_p1": "data_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 104.87\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.27 0.33 1.0\n Te Te1 1 0.27 0.0 0.67 1.0\n Te Te2 1 0.73 0.73 0.0 1.0\n", + "zmatrix": "Te\nTe 1 2.9\nTe 1 3.5 2 100", + "mbid": "mb-log-kvrh-06967", + "atom_sequences": "Te Te Te", + "atom_sequences_plusplus": "Te Te Te 4.51 4.51 5.96 90 90 120", + "crystal_text_llm": "4.5 4.5 6.0\n90 90 120\nTe\n0.00 0.27 0.33\nTe\n0.27 0.00 0.67\nTe\n0.73 0.73 0.00", + "slices": "Te Te Te 0 1 - o o 0 1 o + o 0 1 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 2 - - + 1 2 o - + 1 2 o o + " + }, + { + "local_env": "P6_3/mmc\nLi (2c) [Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]", + "composition": "Li2", + "cif_symmetrized": "data_Li\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Li\n_chemical_formula_sum Li2\n_cell_volume 40.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li2\n_cell_volume 40.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.25 1.0\n Li Li1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.0", + "mbid": "mb-log-kvrh-06983", + "atom_sequences": "Li Li", + "atom_sequences_plusplus": "Li Li 3.08 3.08 4.92 90 90 120", + "crystal_text_llm": "3.1 3.1 4.9\n90 90 119\nLi\n0.33 0.67 0.25\nLi\n0.67 0.33 0.75", + "slices": "Li Li 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P2_1/c\nO (4e) [C]=O\nO (4e) [C]=O\nO (4e) [C]=O\nC (4e) [O]C(=O)[O]\nCa (4e) [O][Ca][O].[O].[O].[O].[O]", + "composition": "C4Ca4O12", + "cif_symmetrized": "data_CaCO3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.44\n_cell_length_b 5.07\n_cell_length_c 8.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 253.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.24 0.25 0.73 1.0\n C C1 4 0.25 0.75 1.0 1.0\n O O2 4 0.13 0.6 0.88 1.0\n O O3 4 0.24 0.0 0.98 1.0\n O O4 4 0.39 0.64 0.13 1.0\n", + "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 6.44\n_cell_length_c 8.13\n_cell_angle_alpha 107.6\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 253.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.24 0.73 1.0\n Ca Ca1 1 0.75 0.24 0.23 1.0\n Ca Ca2 1 0.25 0.76 0.77 1.0\n Ca Ca3 1 0.25 0.76 0.27 1.0\n C C4 1 0.25 0.25 1.0 1.0\n C C5 1 0.75 0.75 0.0 1.0\n C C6 1 0.25 0.25 0.5 1.0\n C C7 1 0.75 0.75 0.5 1.0\n O O8 1 0.9 0.87 0.62 1.0\n O O9 1 0.1 0.13 0.38 1.0\n O O10 1 0.64 0.61 0.87 1.0\n O O11 1 0.14 0.39 0.63 1.0\n O O12 1 0.5 0.24 0.48 1.0\n O O13 1 0.0 0.76 0.02 1.0\n O O14 1 0.4 0.13 0.88 1.0\n O O15 1 0.5 0.76 0.52 1.0\n O O16 1 0.6 0.87 0.12 1.0\n O O17 1 0.86 0.61 0.37 1.0\n O O18 1 1.0 0.24 0.98 1.0\n O O19 1 0.36 0.39 0.13 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.1 2 79\nCa 3 4.1 2 51 1 180\nC 1 3.3 3 68 2 -140\nC 4 3.3 2 68 3 140\nC 1 3.2 2 52 3 50\nC 4 3.2 3 52 2 -50\nO 8 1.3 3 93 4 143\nO 7 1.3 2 93 1 -143\nO 1 2.4 3 30 9 66\nO 7 1.3 10 120 3 39\nO 7 1.3 10 120 12 178\nO 4 2.4 6 81 8 -179\nO 5 1.3 1 35 12 100\nO 8 1.3 9 120 3 26\nO 6 1.3 4 35 14 96\nO 8 1.3 9 120 16 178\nO 1 2.4 15 83 11 90\nO 4 2.4 2 30 18 160", + "mbid": "mb-log-kvrh-06992", + "atom_sequences": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 5.07 6.44 8.13 107 90 90", + "crystal_text_llm": "5.1 6.4 8.1\n107 90 90\nCa\n0.75 0.24 0.73\nCa\n0.75 0.24 0.23\nCa\n0.25 0.76 0.77\nCa\n0.25 0.76 0.27\nC\n0.25 0.25 1.00\nC\n0.75 0.75 0.00\nC\n0.25 0.25 0.50\nC\n0.75 0.75 0.50\nO\n0.90 0.87 0.62\nO\n0.10 0.13 0.38\nO\n0.64 0.61 0.87\nO\n0.14 0.39 0.63\nO\n0.50 0.24 0.48\nO\n0.00 0.76 0.02\nO\n0.40 0.13 0.88\nO\n0.50 0.76 0.52\nO\n0.60 0.87 0.12\nO\n0.86 0.61 0.37\nO\n1.00 0.24 0.98\nO\n0.36 0.39 0.13", + "slices": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 0 12 o o o 0 14 o o o 0 10 o o o 0 8 o - o 0 18 o o o 0 11 + o o 1 16 o - o 1 12 o o o 1 19 o o o 1 18 o o - 1 9 + o o 1 17 o o o 2 11 o o o 2 8 - o o 2 13 o o + 2 10 o o o 2 15 o o o 2 14 o + o 3 17 - o o 3 13 o o o 3 9 o + o 3 19 o o o 3 16 o o o 3 15 o o o 4 18 - o o 4 14 o o o 4 19 o o + 5 10 o o - 5 16 o o o 5 13 + o o 6 9 o o o 6 11 o o o 6 12 o o o 7 15 o o o 7 17 o o o 7 8 o o o " + }, + { + "local_env": "Pm-3m\nSn (1a) [Ni]1234[Ni@]56[Ni@]71[Ni@]18[Ni]9%103[Sn@]32[Ni]249[Ni@@]45[Ni@]56[Ni@@]71[Ni]135[Ni@@]8%10[Ni@]241\nNi (3c) [Sn@]123[Ni@@]45[Ni@@]61[Ni@]17[Ni@@]84[Sn@]45[Ni]592[Ni]2%103[Ni]3645[Ni@@]49[Ni@]2([Sn@@]1%103)[Sn@@]784", + "composition": "Ni3Sn", + "cif_symmetrized": "data_Ni3Sn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ni3Sn\n_chemical_formula_sum 'Ni3 Sn1'\n_cell_volume 51.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ni3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Sn\n_chemical_formula_sum 'Ni3 Sn1'\n_cell_volume 51.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ni\nNi 1 2.6\nNi 2 2.6 1 60\nSn 2 2.6 1 60 3 71", + "mbid": "mb-log-kvrh-06993", + "atom_sequences": "Ni Ni Ni Sn", + "atom_sequences_plusplus": "Ni Ni Ni Sn 3.72 3.72 3.72 90 90 90", + "crystal_text_llm": "3.7 3.7 3.7\n90 90 90\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00", + "slices": "Ni Ni Ni Sn 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "P6/mmm\nDy (1a) [Dy@]123[Fe]4567[Fe@]89[Fe]%10%11%121[Fe@]14[Fe@@]45[Fe]5%13%147[Fe]7%15%163[Fe@@]3([Fe]%17%18%192[Fe]2%20%12([Fe@@]%101[Fe@@]3%19%20)[Fe@@]9%11[Fe@]%182[Fe@]7%17[Fe@@]%13%15[Fe@]685)[Fe@]4%14%16\nFe (2c) [Fe]123[Fe]4567[Dy]89%102[Fe]2%11%121[Dy]1%1334[Fe]34%145[Fe]5%1568[Fe]6723[Fe]23%111[Fe]19%126[Fe]%105[Dy]%14%1531[Fe]%1342\nFe (3g) [Fe]1234[Dy]567[Dy]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Dy]1%102[Dy]%13%145[Fe]%15%1671)[Fe]%11%12346", + "composition": "DyFe5", + "cif_symmetrized": "data_DyFe5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural DyFe5\n_chemical_formula_sum 'Dy1 Fe5'\n_cell_volume 85.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Fe Fe1 3 0.0 0.5 0.5 1.0\n Fe Fe2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_DyFe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyFe5\n_chemical_formula_sum 'Dy1 Fe5'\n_cell_volume 85.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Fe Fe2 1 0.67 0.33 0.0 1.0\n Fe Fe3 1 0.0 0.5 0.5 1.0\n Fe Fe4 1 0.33 0.67 0.0 1.0\n Fe Fe5 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Dy\nFe 1 3.2\nFe 2 2.4 1 60\nFe 2 2.5 1 67 3 153\nFe 4 2.4 2 59 1 -68\nFe 3 2.4 2 61 1 -79", + "mbid": "mb-log-kvrh-06998", + "atom_sequences": "Dy Fe Fe Fe Fe Fe", + "atom_sequences_plusplus": "Dy Fe Fe Fe Fe Fe 5.01 5.01 3.95 90 90 120", + "crystal_text_llm": "5.0 5.0 4.0\n90 90 120\nDy\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nFe\n0.67 0.33 0.00\nFe\n0.00 0.50 0.50\nFe\n0.33 0.67 0.00\nFe\n0.50 0.00 0.50", + "slices": "Dy Fe Fe Fe Fe Fe 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 4 - - o 0 4 o - o 0 4 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 5 - o - 0 5 - o o 0 5 o o - 0 5 o o o 0 2 - o o 0 2 - - o 0 2 o o o 1 4 o o o 1 4 o o + 1 5 o + o 1 5 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o o + 2 4 o o o 2 4 o - o 2 4 + o o 2 5 o o - 2 5 o o o 2 3 + o - 2 3 + o o 3 5 - o o 3 5 o + o 3 4 o o o 3 4 o o + 4 5 o + - 4 5 o + o " + }, + { + "local_env": "Pnma\nV (4a) [O][V]([O])([O])([O])([O])[O]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [V]1O[V][Ca]1.[Ca]\nO (8d) [Ca][V]12O[V]([Ca]1)[Ca]2", + "composition": "Ca4O12V4", + "cif_symmetrized": "data_CaVO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.46\n_cell_length_b 7.72\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaVO3\n_chemical_formula_sum 'Ca4 V4 O12'\n_cell_volume 225.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.05 0.75 0.51 1.0\n V V1 4 0.0 0.0 0.0 1.0\n O O2 8 0.2 0.04 0.29 1.0\n O O3 4 0.02 0.25 0.92 1.0\n", + "cif_p1": "data_CaVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.34\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaVO3\n_chemical_formula_sum 'Ca4 V4 O12'\n_cell_volume 225.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.95 0.01 0.75 1.0\n Ca Ca13 1 0.45 0.49 0.75 1.0\n Ca Ca14 1 0.55 0.51 0.25 1.0\n Ca Ca15 1 0.05 0.99 0.25 1.0\n V V16 1 0.5 0.0 0.0 1.0\n V V17 1 0.0 0.5 0.5 1.0\n V V18 1 0.0 0.5 0.0 1.0\n V V19 1 0.5 0.0 0.5 1.0\n O O0 1 0.8 0.79 0.46 1.0\n O O1 1 0.3 0.71 0.04 1.0\n O O2 1 0.7 0.29 0.54 1.0\n O O3 1 0.2 0.21 0.96 1.0\n O O4 1 0.2 0.21 0.54 1.0\n O O5 1 0.7 0.29 0.96 1.0\n O O6 1 0.3 0.71 0.46 1.0\n O O7 1 0.8 0.79 0.04 1.0\n O O8 1 0.52 0.92 0.75 1.0\n O O9 1 0.02 0.58 0.75 1.0\n O O10 1 0.48 0.08 0.25 1.0\n O O11 1 0.98 0.42 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 2 3.9 1 85\nCa 3 3.8 2 85 1 -180\nV 3 3.3 4 120 1 126\nV 2 3.1 4 37 3 -96\nV 4 3.3 3 60 5 -1\nV 1 3.1 2 56 3 -48\nO 3 2.6 2 57 8 -134\nO 7 2.0 3 40 4 59\nO 8 1.9 2 47 1 -60\nO 2 2.6 6 89 8 -88\nO 6 1.9 8 13 2 -90\nO 2 2.4 1 43 12 55\nO 6 2.0 3 40 4 -59\nO 3 2.6 10 67 9 -61\nO 2 2.3 15 67 9 64\nO 6 2.0 2 51 12 51\nO 8 2.0 5 12 3 18\nO 3 2.4 9 66 16 68", + "mbid": "mb-log-kvrh-06999", + "atom_sequences": "Ca Ca Ca Ca V V V V O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca V V V V O O O O O O O O O O O O 5.46 5.34 7.72 90 90 90", + "crystal_text_llm": "5.5 5.3 7.7\n90 90 90\nCa\n0.95 0.01 0.75\nCa\n0.45 0.49 0.75\nCa\n0.55 0.51 0.25\nCa\n0.05 0.99 0.25\nV\n0.50 0.00 0.00\nV\n0.00 0.50 0.50\nV\n0.00 0.50 0.00\nV\n0.50 0.00 0.50\nO\n0.80 0.79 0.46\nO\n0.30 0.71 0.04\nO\n0.70 0.29 0.54\nO\n0.20 0.21 0.96\nO\n0.20 0.21 0.54\nO\n0.70 0.29 0.96\nO\n0.30 0.71 0.46\nO\n0.80 0.79 0.04\nO\n0.52 0.92 0.75\nO\n0.02 0.58 0.75\nO\n0.48 0.08 0.25\nO\n0.98 0.42 0.25", + "slices": "Ca Ca Ca Ca V V V V O O O O O O O O O O O O 0 8 o - o 0 15 o - + 0 16 o - o 0 10 o o o 0 13 o o o 0 17 + - o 0 12 + o o 0 11 + o o 1 12 o o o 1 11 o o o 1 14 o o o 1 9 o o + 1 17 o o o 1 10 o o o 1 13 o o o 1 16 o o o 2 18 o o o 2 9 o o o 2 14 o o o 2 13 o o - 2 19 o o o 2 10 o o o 2 15 o o o 2 8 o o o 3 15 - o o 3 8 - o o 3 19 - + o 3 9 o o o 3 14 o o o 3 11 o + - 3 18 o + o 3 12 o + o 4 9 o - o 4 11 o o - 4 18 o o o 4 16 o - - 4 15 o - o 4 13 o o - 5 19 - o o 5 10 - o o 5 8 - o o 5 12 o o o 5 14 o o o 5 17 o o o 6 13 - o - 6 19 - o o 6 15 - o o 6 11 o o - 6 17 o o - 6 9 o o o 7 14 o - o 7 18 o o o 7 12 o o o 7 8 o - o 7 16 o - o 7 10 o o o " + }, + { + "local_env": "C2/m\nSc (2g) [C][C][Sc].[C].[C].[C].[C]\nSc (2h) [C][Ir]([Ir]([C])[C])[C].[C][C][Sc]\nSc (2i) [Ir]1[C]2[C][Ir]3[C][C]1[Sc@@]12C2=[Ir]C1=[C][Ir]3=[C]2\nIr (2i) [Sc]1[C@]23[Sc@]45[Sc]673[C@@]31[Ir]1826[C@@]24[Sc]451[Sc@@]73[C@@]84[Sc]2\nC (4j) [C][C]\nC (4j) [C][C]", + "composition": "C8Ir2Sc6", + "cif_symmetrized": "data_Sc3IrC4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 5.63\n_cell_length_b 12.29\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc3IrC4\n_chemical_formula_sum 'Sc12 Ir4 C16'\n_cell_volume 375.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.19 0.0 1.0\n Sc Sc1 4 0.0 0.31 0.5 1.0\n Sc Sc2 4 0.24 0.0 0.76 1.0\n Ir Ir3 4 0.23 0.5 0.73 1.0\n C C4 8 0.08 0.37 0.92 1.0\n C C5 8 0.08 0.13 0.42 1.0\n", + "cif_p1": "data_Sc3IrC4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 6.76\n_cell_angle_alpha 65.4\n_cell_angle_beta 83.87\n_cell_angle_gamma 75.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3IrC4\n_chemical_formula_sum 'Sc6 Ir2 C8'\n_cell_volume 187.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.24 0.24 0.0 1.0\n Sc Sc1 1 0.5 0.69 0.62 1.0\n Sc Sc2 1 0.0 0.81 0.38 1.0\n Sc Sc3 1 0.5 0.31 0.38 1.0\n Sc Sc4 1 0.76 0.76 0.0 1.0\n Sc Sc5 1 0.0 0.19 0.62 1.0\n Ir Ir6 1 0.73 0.27 0.0 1.0\n Ir Ir7 1 0.27 0.73 0.0 1.0\n C C8 1 0.08 0.71 0.74 1.0\n C C9 1 0.08 0.45 0.26 1.0\n C C10 1 0.92 0.55 0.74 1.0\n C C11 1 0.92 0.29 0.26 1.0\n C C12 1 0.42 0.79 0.26 1.0\n C C13 1 0.58 0.21 0.74 1.0\n C C14 1 0.42 0.05 0.74 1.0\n C C15 1 0.58 0.95 0.26 1.0\n", + "zmatrix": "Sc\nSc 1 6.2\nSc 2 3.2 1 49\nSc 2 3.2 1 18 3 154\nSc 4 3.3 2 80 1 75\nSc 4 3.2 3 57 1 -79\nIr 1 2.8 5 34 4 -90\nIr 5 2.8 1 34 4 -90\nC 3 2.3 2 49 6 73\nC 8 2.2 6 13 3 -115\nC 2 2.4 4 102 9 147\nC 7 2.2 4 56 5 63\nC 8 2.2 2 13 3 115\nC 4 2.3 2 49 11 60\nC 14 1.5 4 72 6 34\nC 13 1.5 2 72 5 -53", + "mbid": "mb-log-kvrh-07010", + "atom_sequences": "Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C 5.63 5.63 6.76 65 83 75", + "crystal_text_llm": "5.6 5.6 6.8\n65 83 75\nSc\n0.24 0.24 0.00\nSc\n0.50 0.69 0.62\nSc\n0.00 0.81 0.38\nSc\n0.50 0.31 0.38\nSc\n0.76 0.76 0.00\nSc\n0.00 0.19 0.62\nIr\n0.73 0.27 0.00\nIr\n0.27 0.73 0.00\nC\n0.08 0.71 0.74\nC\n0.08 0.45 0.26\nC\n0.92 0.55 0.74\nC\n0.92 0.29 0.26\nC\n0.42 0.79 0.26\nC\n0.58 0.21 0.74\nC\n0.42 0.05 0.74\nC\n0.58 0.95 0.26", + "slices": "Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C 0 7 o - o 0 7 o o o 0 8 o o - 0 6 - o o 0 6 o o o 0 10 - o - 0 9 o o o 0 11 - o o 0 14 o o - 0 13 o o - 0 15 o - o 0 12 o - o 1 13 o o o 1 12 o o o 1 14 o + o 1 7 o o + 1 8 o o o 1 6 o o + 1 10 o o o 1 15 o o o 2 10 - o o 2 15 - o o 2 12 o o o 2 9 o o o 2 8 o o o 2 11 - + o 3 14 o o o 3 9 o o o 3 7 o o o 3 11 o o o 3 6 o o o 3 15 o - o 3 13 o o o 3 12 o o o 4 7 o o o 4 7 + o o 4 6 o o o 4 6 o + o 4 14 o + - 4 13 o + - 4 15 o o o 4 12 o o o 4 8 + o - 4 10 o o - 4 9 + o o 4 11 o o o 5 8 o - o 5 11 - o o 5 13 - o o 5 10 - o o 5 14 o o o 5 9 o o o 6 13 o o - 6 15 o - o 6 10 o o - 6 11 o o o 7 8 o o - 7 9 o o o 7 14 o + - 7 12 o o o 8 10 - o o 9 11 - o o 12 15 o o o 13 14 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [As]1[Ni]2[As][Ni]341([As]2)[As][Ni]([As]3)[As]4\nAs (2c) [Ni][Ni][As]1[Ni][Ni]1.[Ni][Ni]", + "composition": "As2Ni2", + "cif_symmetrized": "data_NiAs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiAs\n_chemical_formula_sum 'Ni2 As2'\n_cell_volume 58.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n As As1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAs\n_chemical_formula_sum 'Ni2 As2'\n_cell_volume 58.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n As As2 1 0.67 0.33 0.75 1.0\n As As3 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Ni\nNi 1 2.5\nAs 1 2.5 2 121\nAs 1 2.5 2 59 3 60", + "mbid": "mb-log-kvrh-07012", + "atom_sequences": "Ni Ni As As", + "atom_sequences_plusplus": "Ni Ni As As 3.65 3.65 5.05 90 90 120", + "crystal_text_llm": "3.6 3.6 5.0\n90 90 120\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nAs\n0.67 0.33 0.75\nAs\n0.33 0.67 0.25", + "slices": "Ni Ni As As 0 3 - - o 0 3 o o o 0 3 o - o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o o o 1 3 o - o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "Cm\nH (1a) [OH]\nH (1a) [OH]\nO (1a) [OH]\nO (1a) [OH]\nLi (2b) [Li][O].[O].[O].[O]", + "composition": "H2Li2O2", + "cif_symmetrized": "data_LiHO\n_symmetry_space_group_name_H-M Aem2\n_cell_length_a 4.58\n_cell_length_b 5.08\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 39\n_chemical_formula_structural LiHO\n_chemical_formula_sum 'Li4 H4 O4'\n_cell_volume 117.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y+1/2, z'\n 4 'x, -y+1/2, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y, z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.5 0.0 0.46 1.0\n H H1 4 0.11 0.25 0.68 1.0\n O O2 4 0.31 0.25 0.71 1.0\n", + "cif_p1": "data_LiHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 4.58\n_cell_angle_alpha 89.68\n_cell_angle_beta 90.32\n_cell_angle_gamma 89.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHO\n_chemical_formula_sum 'Li2 H2 O2'\n_cell_volume 58.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.46 0.54 0.02 1.0\n Li Li1 1 0.96 0.04 0.02 1.0\n H H2 1 0.92 0.58 0.41 1.0\n H H3 1 0.42 0.08 0.62 1.0\n O O4 1 0.96 0.54 0.2 1.0\n O O5 1 0.45 0.05 0.83 1.0\n", + "zmatrix": "Li\nLi 1 2.5\nH 1 2.5 2 64\nH 3 2.7 1 77 2 -84\nO 3 1.0 1 50 2 48\nO 4 1.0 3 111 5 160", + "mbid": "mb-log-kvrh-07016", + "atom_sequences": "Li Li H H O O", + "atom_sequences_plusplus": "Li Li H H O O 3.58 3.58 4.58 89 90 89", + "crystal_text_llm": "3.6 3.6 4.6\n89 90 89\nLi\n0.46 0.54 0.02\nLi\n0.96 0.04 0.02\nH\n0.92 0.58 0.41\nH\n0.42 0.08 0.62\nO\n0.96 0.54 0.20\nO\n0.45 0.05 0.83", + "slices": "Li Li H H O O 0 5 o o - 0 5 o + - 0 4 - o o 0 4 o o o 1 4 o - o 1 4 o o o 1 5 o o - 1 5 + o - 2 4 o o o 3 5 o o o " + }, + { + "local_env": "P4/nmm\nCu (2a) Br[Cu][Cu]([Cu]Br)Br.[Cu]Br.[Cu]\nBr (2c) Br[Cu]1[Cu][Cu][Cu]1", + "composition": "Br2Cu2", + "cif_symmetrized": "data_CuBr\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu2 Br2'\n_cell_volume 92.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Br Br1 2 0.0 0.5 0.74 1.0\n", + "cif_p1": "data_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu2 Br2'\n_cell_volume 92.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.0 1.0\n Br Br2 1 0.25 0.25 0.26 1.0\n Br Br3 1 0.75 0.75 0.74 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nBr 1 2.5 2 57\nBr 3 4.0 1 94 2 93", + "mbid": "mb-log-kvrh-07018", + "atom_sequences": "Cu Cu Br Br", + "atom_sequences_plusplus": "Cu Cu Br Br 3.91 3.91 6.03 90 90 90", + "crystal_text_llm": "3.9 3.9 6.0\n90 90 90\nCu\n0.25 0.75 0.00\nCu\n0.75 0.25 0.00\nBr\n0.25 0.25 0.26\nBr\n0.75 0.75 0.74", + "slices": "Cu Cu Br Br 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 3 - o - 0 3 o o - 0 2 o o o 0 2 o + o 1 2 o o o 1 2 + o o 1 3 o - - 1 3 o o - " + }, + { + "local_env": "C2/m\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nCr (1c) [O][Cr]([O])([O])([O])([O])[O]\nO (2i) [Cr]O[Cr].[Li][Li].[Li][Fe]\nO (2i) [Fe]O[Cr]([Li])[Li].[Li].[Fe]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]", + "composition": "CrFeLi2O4", + "cif_symmetrized": "data_Li2CrFeO4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.89\n_cell_length_b 2.97\n_cell_length_c 5.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2CrFeO4\n_chemical_formula_sum 'Li4 Cr2 Fe2 O8'\n_cell_volume 149.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.5 0.75 1.0\n Cr Cr1 2 0.0 0.0 0.5 1.0\n Fe Fe2 2 0.0 0.5 0.0 1.0\n O O3 4 0.11 0.5 0.37 1.0\n O O4 4 0.11 0.0 0.87 1.0\n", + "cif_p1": "data_Li2CrFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 5.16\n_cell_length_c 5.15\n_cell_angle_alpha 80.45\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CrFeO4\n_chemical_formula_sum 'Li2 Cr1 Fe1 O4'\n_cell_volume 74.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 1.0 0.5 1.0\n Li Li1 1 0.0 0.0 1.0 1.0\n Cr Cr2 1 0.75 0.5 0.75 1.0\n Fe Fe3 1 0.25 0.5 0.25 1.0\n O O4 1 0.86 0.73 0.38 1.0\n O O5 1 0.64 0.27 0.12 1.0\n O O6 1 0.36 0.73 0.88 1.0\n O O7 1 0.14 0.27 0.62 1.0\n", + "zmatrix": "Li\nLi 1 5.1\nCr 2 3.0 1 30\nFe 3 3.0 1 60 2 71\nO 3 2.0 4 43 1 -57\nO 4 2.1 5 87 3 -94\nO 3 2.0 1 47 5 -175\nO 3 2.0 4 43 2 -3", + "mbid": "mb-log-kvrh-07046", + "atom_sequences": "Li Li Cr Fe O O O O", + "atom_sequences_plusplus": "Li Li Cr Fe O O O O 2.97 5.16 5.15 80 90 106", + "crystal_text_llm": "3.0 5.2 5.2\n80 90 106\nLi\n0.50 1.00 0.50\nLi\n0.00 0.00 1.00\nCr\n0.75 0.50 0.75\nFe\n0.25 0.50 0.25\nO\n0.86 0.73 0.38\nO\n0.64 0.27 0.12\nO\n0.36 0.73 0.88\nO\n0.14 0.27 0.62", + "slices": "Li Li Cr Fe O O O O 0 4 - o o 0 4 o o o 0 5 o + o 0 7 o + o 0 7 + + o 0 6 o o o 1 6 - - o 1 6 o - o 1 7 o o o 1 5 - o + 1 5 o o + 1 4 - - + 2 7 o o o 2 7 + o o 2 4 o o o 2 6 o o o 2 6 + o o 2 5 o o + 3 5 - o o 3 5 o o o 3 7 o o o 3 4 - o o 3 4 o o o 3 6 o o - " + }, + { + "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nGe (1a) [Te][Ge]([Te])([Te])[Te]\nGe (1a) [Te][Ge]([Te])([Te])[Te]", + "composition": "Cu4Ge2Te6", + "cif_symmetrized": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.36\n_cell_length_b 12.73\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu8 Ge4 Te12'\n_cell_volume 652.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.42 0.25 0.0 1.0\n Cu Cu1 4 0.42 0.42 0.51 1.0\n Ge Ge2 4 0.41 0.09 0.49 1.0\n Te Te3 4 0.03 0.08 0.37 1.0\n Te Te4 4 0.05 0.25 0.87 1.0\n Te Te5 4 0.05 0.41 0.38 1.0\n", + "cif_p1": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52\n_cell_length_b 12.74\n_cell_length_c 7.36\n_cell_angle_alpha 29.98\n_cell_angle_beta 54.82\n_cell_angle_gamma 60.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu4 Ge2 Te6'\n_cell_volume 326.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.99 1.0 0.0 1.0\n Cu Cu1 1 1.0 0.67 0.01 1.0\n Cu Cu2 1 0.5 0.33 0.0 1.0\n Cu Cu3 1 0.49 0.66 0.01 1.0\n Ge Ge4 1 0.01 0.34 0.99 1.0\n Ge Ge5 1 0.51 0.99 0.01 1.0\n Te Te6 1 0.13 0.33 0.26 1.0\n Te Te7 1 0.13 0.67 0.23 1.0\n Te Te8 1 0.12 0.99 0.27 1.0\n Te Te9 1 0.62 0.34 0.23 1.0\n Te Te10 1 0.63 0.66 0.26 1.0\n Te Te11 1 0.63 0.99 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 4.2\nCu 2 7.4 1 150\nCu 2 4.3 3 30 1 1\nGe 4 4.2 3 91 2 -126\nGe 1 4.1 2 60 4 0\nTe 3 2.6 5 53 4 -135\nTe 4 2.6 5 38 7 69\nTe 6 2.7 8 56 5 -73\nTe 4 2.6 3 33 7 126\nTe 4 2.6 2 34 6 -37\nTe 1 2.6 6 38 11 -126", + "mbid": "mb-log-kvrh-07057", + "atom_sequences": "Cu Cu Cu Cu Ge Ge Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cu Cu Cu Cu Ge Ge Te Te Te Te Te Te 8.52 12.74 7.36 29 54 60", + "crystal_text_llm": "8.5 12.7 7.4\n29 54 60\nCu\n0.99 1.00 0.00\nCu\n1.00 0.67 0.01\nCu\n0.50 0.33 0.00\nCu\n0.49 0.66 0.01\nGe\n0.01 0.34 0.99\nGe\n0.51 0.99 0.01\nTe\n0.13 0.33 0.26\nTe\n0.13 0.67 0.23\nTe\n0.12 0.99 0.27\nTe\n0.62 0.34 0.23\nTe\n0.63 0.66 0.26\nTe\n0.63 0.99 0.27", + "slices": "Cu Cu Cu Cu Ge Ge Te Te Te Te Te Te 0 11 o o o 0 7 + o o 0 8 + o o 0 6 + + - 1 10 o o o 1 6 + o o 1 8 + o - 1 7 + o o 2 6 o o o 2 11 o - o 2 10 o o - 2 9 o o o 3 7 o o o 3 9 o o o 3 10 o o o 3 11 o o - 4 9 - o + 4 8 o - + 4 6 o o + 4 7 o o o 5 8 o o o 5 10 o o o 5 9 o + - 5 11 o o o " + }, + { + "local_env": "R3m\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]", + "composition": "C7Si7", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 53.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si21 C21'\n_cell_volume 440.88\n_cell_formula_units_Z 21\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 3 0.0 0.0 0.0 1.0\n Si Si1 3 0.0 0.0 0.19 1.0\n Si Si2 3 0.0 0.0 0.29 1.0\n Si Si3 3 0.0 0.0 0.43 1.0\n Si Si4 3 0.0 0.0 0.57 1.0\n Si Si5 3 0.0 0.0 0.71 1.0\n Si Si6 3 0.0 0.0 0.81 1.0\n C C7 3 0.0 0.0 0.15 1.0\n C C8 3 0.0 0.0 0.25 1.0\n C C9 3 0.0 0.0 0.39 1.0\n C C10 3 0.0 0.0 0.54 1.0\n C C11 3 0.0 0.0 0.68 1.0\n C C12 3 0.0 0.0 0.77 1.0\n C C13 3 0.0 0.0 0.96 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.8\n_cell_length_b 17.8\n_cell_length_c 17.8\n_cell_angle_alpha 9.98\n_cell_angle_beta 9.98\n_cell_angle_gamma 9.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si7 C7'\n_cell_volume 146.96\n_cell_formula_units_Z 7\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si7 1 0.81 0.81 0.81 1.0\n Si Si8 1 0.71 0.71 0.71 1.0\n Si Si9 1 0.57 0.57 0.57 1.0\n Si Si10 1 0.43 0.43 0.43 1.0\n Si Si11 1 0.29 0.29 0.29 1.0\n Si Si12 1 0.19 0.19 0.19 1.0\n Si Si13 1 1.0 1.0 1.0 1.0\n C C0 1 0.85 0.85 0.85 1.0\n C C1 1 0.75 0.75 0.75 1.0\n C C2 1 0.61 0.61 0.61 1.0\n C C3 1 0.46 0.46 0.46 1.0\n C C4 1 0.32 0.32 0.32 1.0\n C C5 1 0.23 0.23 0.23 1.0\n C C6 1 0.04 0.04 0.04 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 2 7.6 1 180\nSi 3 7.6 2 180 1 -90\nSi 4 7.6 3 180 2 90\nSi 5 5.1 4 180 3 90\nSi 1 10.1 2 180 3 90\nC 1 1.9 2 180 7 -90\nC 2 1.9 1 0 8 90\nC 3 1.9 2 0 9 90\nC 4 1.9 3 0 10 90\nC 5 1.9 4 0 6 90\nC 6 1.9 5 0 12 -90\nC 6 8.2 13 180 5 90", + "mbid": "mb-log-kvrh-07066", + "atom_sequences": "Si Si Si Si Si Si Si C C C C C C C", + "atom_sequences_plusplus": "Si Si Si Si Si Si Si C C C C C C C 17.8 17.8 17.8 9 9 9", + "crystal_text_llm": "17.8 17.8 17.8\n9 9 9\nSi\n0.81 0.81 0.81\nSi\n0.71 0.71 0.71\nSi\n0.57 0.57 0.57\nSi\n0.43 0.43 0.43\nSi\n0.29 0.29 0.29\nSi\n0.19 0.19 0.19\nSi\n1.00 1.00 1.00\nC\n0.85 0.85 0.85\nC\n0.75 0.75 0.75\nC\n0.61 0.61 0.61\nC\n0.46 0.46 0.46\nC\n0.32 0.32 0.32\nC\n0.23 0.23 0.23\nC\n0.04 0.04 0.04", + "slices": "Si Si Si Si Si Si Si C C C C C C C 0 10 o o + 0 10 o + o 0 10 + o o 0 7 o o o 1 13 + o + 1 13 o + + 1 13 + + o 1 8 o o o 2 12 o o + 2 12 o + o 2 12 + o o 2 9 o o o 3 8 o - o 3 8 - o o 3 8 o o - 3 10 o o o 4 9 o - o 4 9 - o o 4 9 o o - 4 11 o o o 5 7 - - o 5 7 - o - 5 7 o - - 5 12 o o o 6 11 + o + 6 11 o + + 6 11 + + o 6 13 + + + " + }, + { + "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Er][Er]1[Fe]O[Fe]1\nEr (4c) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Fe]1O[Fe]2[Er]1[Er][Er]2", + "composition": "Er4Fe4O12", + "cif_symmetrized": "data_ErFeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.63\n_cell_length_b 7.69\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ErFeO3\n_chemical_formula_sum 'Er4 Fe4 O12'\n_cell_volume 229.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.07 0.75 0.02 1.0\n Fe Fe1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.06 0.81 1.0\n O O3 4 0.05 0.25 0.38 1.0\n", + "cif_p1": "data_ErFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.63\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErFeO3\n_chemical_formula_sum 'Er4 Fe4 O12'\n_cell_volume 229.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er16 1 0.02 0.93 0.75 1.0\n Er Er17 1 0.52 0.57 0.25 1.0\n Er Er18 1 0.48 0.43 0.75 1.0\n Er Er19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.31 0.44 1.0\n O O1 1 0.19 0.19 0.56 1.0\n O O2 1 0.81 0.81 0.06 1.0\n O O3 1 0.31 0.69 0.94 1.0\n O O4 1 0.31 0.69 0.56 1.0\n O O5 1 0.81 0.81 0.44 1.0\n O O6 1 0.19 0.19 0.94 1.0\n O O7 1 0.69 0.31 0.06 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.88 0.55 0.75 1.0\n O O11 1 0.38 0.95 0.25 1.0\n", + "zmatrix": "Er\nEr 1 5.1\nEr 1 3.7 2 50\nEr 2 3.7 3 83 1 -180\nFe 1 3.1 3 55 2 51\nFe 3 3.1 4 37 2 103\nFe 4 3.2 2 65 6 83\nFe 2 3.4 5 69 7 59\nO 6 2.1 2 31 4 56\nO 6 2.0 5 19 3 82\nO 2 2.5 9 118 4 -51\nO 3 2.3 1 41 5 -150\nO 5 2.0 3 44 1 55\nO 2 2.5 9 75 11 -58\nO 3 2.5 12 75 10 -58\nO 7 2.1 2 31 4 -56\nO 8 2.0 5 20 2 30\nO 6 2.0 3 48 10 -128\nO 3 2.2 14 51 9 98\nO 2 2.3 11 72 14 77", + "mbid": "mb-log-kvrh-07075", + "atom_sequences": "Er Er Er Er Fe Fe Fe Fe O O O O O O O O O O O O", + "atom_sequences_plusplus": "Er Er Er Er Fe Fe Fe Fe O O O O O O O O O O O O 5.3 5.63 7.69 90 90 90", + "crystal_text_llm": "5.3 5.6 7.7\n90 90 90\nEr\n0.02 0.93 0.75\nEr\n0.52 0.57 0.25\nEr\n0.48 0.43 0.75\nEr\n0.98 0.07 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.88 0.55 0.75\nO\n0.38 0.95 0.25", + "slices": "Er Er Er Er Fe Fe Fe Fe O O O O O O O O O O O O 0 18 - o o 0 17 - + o 0 12 o o o 0 11 o o o 0 9 o + o 0 14 o + o 1 16 o o o 1 19 o o o 1 15 o o o 1 8 o o o 1 10 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 12 o o o 2 11 o o o 2 17 o o o 2 18 o o o 3 10 o - o 3 13 o - o 3 15 o o o 3 8 o o o 3 19 + - o 3 16 + o o 4 8 - o o 4 13 - o o 4 18 - o o 4 16 o o o 4 9 o o o 4 12 o o o 5 19 o - o 5 12 o - o 5 9 o o o 5 13 o - o 5 8 o o o 5 17 o o o 6 11 o - - 6 19 o - o 6 14 o o - 6 10 o - o 6 17 o o - 6 15 o o o 7 15 - o o 7 18 - o - 7 10 - o o 7 14 o o - 7 16 o o o 7 11 o o - " + }, + { + "local_env": "P6_3/mmc\nAu (2c) [Au]1234[Au]567[Au]82[Au]29[Au]%10%111[Au]1%1246[Au]467[Au]89[Au]7%126[Au]2%101[Au]1%11[Au]35[Au]471", + "composition": "Au2", + "cif_symmetrized": "data_Au\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Au\n_chemical_formula_sum Au2\n_cell_volume 36.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au2\n_cell_volume 36.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.33 0.67 0.25 1.0\n Au Au1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Au\nAu 1 3.0", + "mbid": "mb-log-kvrh-07076", + "atom_sequences": "Au Au", + "atom_sequences_plusplus": "Au Au 2.94 2.94 4.88 90 90 120", + "crystal_text_llm": "2.9 2.9 4.9\n90 90 120\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", + "slices": "Au Au 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Imma\nHf (2a) [O][Hf]([O])([O])([O])([O])[O]\nO (2e) [Hf]O[Hf].[Sr]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4g) O1[Hf]2[Sr][Hf]1[Sr]2", + "composition": "Hf2O6Sr2", + "cif_symmetrized": "data_SrHfO3\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.83\n_cell_length_b 8.19\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr4 Hf4 O12'\n_cell_volume 278.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.25 0.49 1.0\n Hf Hf1 4 0.0 0.0 0.0 1.0\n O O2 8 0.25 0.04 0.25 1.0\n O O3 4 0.0 0.25 0.93 1.0\n", + "cif_p1": "data_SrHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.81\n_cell_length_c 5.81\n_cell_angle_alpha 60.3\n_cell_angle_beta 59.9\n_cell_angle_gamma 59.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.25 0.26 0.24 1.0\n Sr Sr7 1 0.75 0.74 0.76 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n Hf Hf9 1 0.5 0.5 0.5 1.0\n O O0 1 0.71 0.29 0.79 1.0\n O O1 1 0.79 0.71 0.21 1.0\n O O2 1 0.29 0.71 0.21 1.0\n O O3 1 0.21 0.29 0.79 1.0\n O O4 1 0.25 0.82 0.68 1.0\n O O5 1 0.75 0.18 0.32 1.0\n", + "zmatrix": "Sr\nSr 1 7.1\nHf 1 3.6 2 178\nHf 2 3.6 1 0 3 3\nO 4 2.1 2 48 1 167\nO 4 2.1 5 92 2 49\nO 4 2.1 1 48 6 58\nO 4 2.1 5 88 7 116\nO 4 2.1 5 89 8 89\nO 4 2.1 7 89 6 -89", + "mbid": "mb-log-kvrh-07077", + "atom_sequences": "Sr Sr Hf Hf O O O O O O", + "atom_sequences_plusplus": "Sr Sr Hf Hf O O O O O O 5.83 5.81 5.81 60 59 59", + "crystal_text_llm": "5.8 5.8 5.8\n60 59 59\nSr\n0.25 0.26 0.24\nSr\n0.75 0.74 0.76\nHf\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.71 0.29 0.79\nO\n0.79 0.71 0.21\nO\n0.29 0.71 0.21\nO\n0.21 0.29 0.79\nO\n0.25 0.82 0.68\nO\n0.75 0.18 0.32", + "slices": "Sr Sr Hf Hf O O O O O O 0 6 o - o 0 6 o o o 0 9 - o o 0 9 o o o 0 8 o - o 0 7 o o - 0 7 o o o 0 5 - o o 0 5 o - o 0 4 - o o 0 4 o o - 1 4 o o o 1 4 o + o 1 6 o o + 1 6 + o o 1 8 o o o 1 8 + o o 1 7 o + o 1 7 + o o 1 5 o o o 1 5 o o + 1 9 o + o 2 5 - - o 2 4 - o - 2 9 - o o 2 8 o - - 2 6 o - o 2 7 o o - 3 7 o o o 3 6 o o o 3 8 o o o 3 9 o o o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "I-42m\nCd (1b) [Se][Cd]([Se])([Se])[Se]\nIn (2d) [Se][In]([Se])[Se].[Se]\nSe (4i) [In][Se][In].[Cd]", + "composition": "CdIn2Se4", + "cif_symmetrized": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 12.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd2 In4 Se8'\n_cell_volume 421.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.5 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Se Se2 8 0.22 0.22 0.88 1.0\n", + "cif_p1": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 7.37\n_cell_angle_alpha 113.54\n_cell_angle_beta 113.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd1 In2 Se4'\n_cell_volume 210.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.5 0.5 0.0 1.0\n In In1 1 0.25 0.75 0.5 1.0\n In In2 1 0.75 0.25 0.5 1.0\n Se Se3 1 0.34 0.34 0.23 1.0\n Se Se4 1 0.66 0.11 0.77 1.0\n Se Se5 1 0.89 0.89 0.23 1.0\n Se Se6 1 0.11 0.66 0.77 1.0\n", + "zmatrix": "Cd\nIn 1 4.2\nIn 2 4.2 1 61\nSe 3 2.6 2 38 1 -42\nSe 3 2.6 4 112 2 68\nSe 1 2.7 4 116 2 55\nSe 2 2.6 4 112 5 -37", + "mbid": "mb-log-kvrh-07083", + "atom_sequences": "Cd In In Se Se Se Se", + "atom_sequences_plusplus": "Cd In In Se Se Se Se 5.89 5.89 7.37 113 113 90", + "crystal_text_llm": "5.9 5.9 7.4\n113 113 90\nCd\n0.50 0.50 0.00\nIn\n0.25 0.75 0.50\nIn\n0.75 0.25 0.50\nSe\n0.34 0.34 0.23\nSe\n0.66 0.11 0.77\nSe\n0.89 0.89 0.23\nSe\n0.11 0.66 0.77", + "slices": "Cd In In Se Se Se Se 0 3 o o o 0 6 o o - 0 4 o o - 0 5 o o o 1 6 o o o 1 5 - o o 1 3 o o o 1 4 o + o 2 4 o o o 2 3 o o o 2 5 o - o 2 6 + o o " + }, + { + "local_env": "Pnma\nMg (4b) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nK (4c) Cl[K].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (4c) [Mg]Cl.[Mg].[K].[K]\nCl (8d) [Mg]Cl.[Mg].[K].[K].[K]", + "composition": "Cl12K4Mg4", + "cif_symmetrized": "data_KMgCl3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.08\n_cell_length_b 10.03\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural KMgCl3\n_chemical_formula_sum 'K4 Mg4 Cl12'\n_cell_volume 498.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.03 0.25 0.99 1.0\n Mg Mg1 4 0.0 0.0 0.5 1.0\n Cl Cl2 8 0.21 0.53 0.21 1.0\n Cl Cl3 4 0.01 0.75 0.55 1.0\n", + "cif_p1": "data_KMgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.08\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgCl3\n_chemical_formula_sum 'K4 Mg4 Cl12'\n_cell_volume 498.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K16 1 0.01 0.97 0.75 1.0\n K K17 1 0.51 0.53 0.25 1.0\n K K18 1 0.49 0.47 0.75 1.0\n K K19 1 0.99 0.03 0.25 1.0\n Mg Mg0 1 0.5 0.0 0.5 1.0\n Mg Mg1 1 0.0 0.5 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.0 1.0\n Mg Mg3 1 0.5 0.0 0.0 1.0\n Cl Cl4 1 0.29 0.71 0.97 1.0\n Cl Cl5 1 0.79 0.79 0.03 1.0\n Cl Cl6 1 0.21 0.21 0.53 1.0\n Cl Cl7 1 0.71 0.29 0.47 1.0\n Cl Cl8 1 0.05 0.49 0.25 1.0\n Cl Cl9 1 0.55 0.01 0.75 1.0\n Cl Cl10 1 0.45 0.99 0.25 1.0\n Cl Cl11 1 0.95 0.51 0.75 1.0\n Cl Cl12 1 0.71 0.29 0.03 1.0\n Cl Cl13 1 0.21 0.21 0.97 1.0\n Cl Cl14 1 0.79 0.79 0.47 1.0\n Cl Cl15 1 0.29 0.71 0.53 1.0\n", + "zmatrix": "K\nK 1 6.9\nK 1 4.9 2 47\nK 2 4.9 3 87 1 -180\nMg 3 4.1 4 36 2 94\nMg 1 4.1 3 56 2 47\nMg 2 4.4 6 70 5 117\nMg 4 4.3 2 58 7 1\nCl 3 3.2 1 45 6 -141\nCl 2 3.5 7 97 8 92\nCl 6 2.5 5 10 3 -97\nCl 5 2.5 2 43 3 -59\nCl 6 2.5 7 8 2 -11\nCl 5 2.5 3 52 11 -120\nCl 2 3.3 10 64 13 -65\nCl 3 3.2 12 65 14 100\nCl 8 2.5 2 43 4 -61\nCl 3 3.5 9 65 14 15\nCl 2 3.5 12 65 15 15\nCl 6 2.5 3 48 2 -54", + "mbid": "mb-log-kvrh-07084", + "atom_sequences": "K K K K Mg Mg Mg Mg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "K K K K Mg Mg Mg Mg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 7.03 7.08 10.03 90 90 90", + "crystal_text_llm": "7.0 7.1 10.0\n90 90 90\nK\n0.01 0.97 0.75\nK\n0.51 0.53 0.25\nK\n0.49 0.47 0.75\nK\n0.99 0.03 0.25\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nMg\n0.00 0.50 0.00\nMg\n0.50 0.00 0.00\nCl\n0.29 0.71 0.97\nCl\n0.79 0.79 0.03\nCl\n0.21 0.21 0.53\nCl\n0.71 0.29 0.47\nCl\n0.05 0.49 0.25\nCl\n0.55 0.01 0.75\nCl\n0.45 0.99 0.25\nCl\n0.95 0.51 0.75\nCl\n0.71 0.29 0.03\nCl\n0.21 0.21 0.97\nCl\n0.79 0.79 0.47\nCl\n0.29 0.71 0.53", + "slices": "K K K K Mg Mg Mg Mg Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 18 - o o 0 9 - o + 0 15 - o o 0 15 - + o 0 13 - + o 0 13 o + o 0 19 o o o 0 8 o o o 0 10 o + o 0 17 o + o 1 12 o o o 1 12 + o o 1 14 o - o 1 14 o o o 1 8 o o - 1 19 o o o 1 16 o o o 1 11 o o o 1 9 o o o 1 18 o o o 2 10 o o o 2 17 o o o 2 19 o o o 2 8 o o o 2 15 - o o 2 15 o o o 2 11 o o o 2 16 o o + 2 13 o o o 2 13 o + o 3 9 o - o 3 18 o - o 3 14 o - o 3 14 + - o 3 16 o o o 3 11 o o o 3 12 + - o 3 12 + o o 3 17 + o - 3 10 + o o 4 14 o - o 4 19 o - o 4 10 o o o 4 18 o - o 4 11 o o o 4 13 o o o 5 11 - o o 5 18 - o o 5 15 - o o 5 12 o o o 5 10 o o o 5 19 o o o 6 16 - o o 6 15 - o - 6 9 - o o 6 17 o o - 6 12 o o o 6 8 o o - 7 8 o - - 7 14 o - o 7 17 o o - 7 9 o - o 7 13 o o - 7 16 o o o " + }, + { + "local_env": "R-3m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nNa (1b) [Na][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [V][Se][V].[Na].[Na].[Na].[V]", + "composition": "NaSe2V", + "cif_symmetrized": "data_NaVSe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 20.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaVSe2\n_chemical_formula_sum 'Na3 V3 Se6'\n_cell_volume 254.9\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 -0.0 -0.0 0.5 1.0\n V V1 3 0.0 0.0 0.0 1.0\n Se Se2 6 0.0 0.0 0.27 1.0\n", + "cif_p1": "data_NaVSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2\n_cell_length_b 7.2\n_cell_length_c 7.2\n_cell_angle_alpha 30.42\n_cell_angle_beta 30.42\n_cell_angle_gamma 30.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVSe2\n_chemical_formula_sum 'Na1 V1 Se2'\n_cell_volume 84.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n Se Se2 1 0.73 0.73 0.73 1.0\n Se Se3 1 0.27 0.27 0.27 1.0\n", + "zmatrix": "Na\nV 1 10.3\nSe 1 4.8 2 180\nSe 1 4.8 2 0 3 90", + "mbid": "mb-log-kvrh-07105", + "atom_sequences": "Na V Se Se", + "atom_sequences_plusplus": "Na V Se Se 7.2 7.2 7.2 30 30 30", + "crystal_text_llm": "7.2 7.2 7.2\n30 30 30\nNa\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nSe\n0.73 0.73 0.73\nSe\n0.27 0.27 0.27", + "slices": "Na V Se Se 0 2 o - o 0 2 - o o 0 2 o o - 0 3 o o + 0 3 + o o 0 3 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 2 - - o 1 2 o - - 1 2 - o - " + }, + { + "local_env": "P4_12_12\nSi (4a) [O][Si]([O])([O])[O]\nO (8b) [Si]O[Si]", + "composition": "O8Si4", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.21 0.79 0.25 1.0\n O O1 8 0.09 0.24 0.83 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si8 1 0.71 0.71 0.5 1.0\n Si Si9 1 0.79 0.21 0.75 1.0\n Si Si10 1 0.21 0.79 0.25 1.0\n Si Si11 1 0.29 0.29 0.0 1.0\n O O0 1 0.91 0.76 0.33 1.0\n O O1 1 0.09 0.24 0.83 1.0\n O O2 1 0.76 0.91 0.67 1.0\n O O3 1 0.26 0.59 0.08 1.0\n O O4 1 0.24 0.09 0.17 1.0\n O O5 1 0.41 0.74 0.42 1.0\n O O6 1 0.59 0.26 0.92 1.0\n O O7 1 0.74 0.41 0.58 1.0\n", + "zmatrix": "Si\nSi 1 3.1\nSi 1 3.1 2 124\nSi 3 3.1 1 95 2 -61\nO 1 1.6 3 93 2 128\nO 2 3.6 1 84 3 -36\nO 1 1.6 5 112 2 106\nO 4 1.6 3 15 1 -117\nO 4 1.6 8 109 3 4\nO 1 1.6 3 15 5 176\nO 2 1.6 6 42 1 115\nO 1 1.6 2 15 10 -71", + "mbid": "mb-log-kvrh-07106", + "atom_sequences": "Si Si Si Si O O O O O O O O", + "atom_sequences_plusplus": "Si Si Si Si O O O O O O O O 5.08 5.08 7.1 90 90 90", + "crystal_text_llm": "5.1 5.1 7.1\n90 90 90\nSi\n0.71 0.71 0.50\nSi\n0.79 0.21 0.75\nSi\n0.21 0.79 0.25\nSi\n0.29 0.29 0.00\nO\n0.91 0.76 0.33\nO\n0.09 0.24 0.83\nO\n0.76 0.91 0.67\nO\n0.26 0.59 0.08\nO\n0.24 0.09 0.17\nO\n0.41 0.74 0.42\nO\n0.59 0.26 0.92\nO\n0.74 0.41 0.58", + "slices": "Si Si Si Si O O O O O O O O 0 9 o o o 0 11 o o o 0 4 o o o 0 6 o o o 1 6 o - o 1 11 o o o 1 10 o o o 1 5 + o o 2 4 - o o 2 7 o o o 2 9 o o o 2 8 o + o 3 5 o o - 3 8 o o o 3 7 o o o 3 10 o o - " + }, + { + "local_env": "Pm-3m\nHf (1a) [Co]12[Hf@]34[Co]5[Hf@@]61[Co@@]17[Hf@]85[Co@@]53[Hf]39%101[Co@@]14[Hf@@]42[Co@@]63[Hf@@]27[Co@@]94[Hf@@]51[Co@]8%102\nCo (1b) [Hf]12345[Hf]6789[Co@@]%103[Hf]3%11%121[Co@@]12[Hf]2%13%14%15[Co]%16463[Hf]31%13[Co@]1%12[Hf]49%10%11[Co@@]68[Hf]8%14%16([Co@@]572)[Hf]146[Co@@]%1538", + "composition": "CoHf", + "cif_symmetrized": "data_HfCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HfCo\n_chemical_formula_sum 'Hf1 Co1'\n_cell_volume 31.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HfCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCo\n_chemical_formula_sum 'Hf1 Co1'\n_cell_volume 31.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Hf\nCo 1 2.7", + "mbid": "mb-log-kvrh-07123", + "atom_sequences": "Hf Co", + "atom_sequences_plusplus": "Hf Co 3.15 3.15 3.15 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nHf\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "Hf Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P6/mmm\nC (2c) [C][C]([C])[C]", + "composition": "C2", + "cif_symmetrized": "data_C\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural C\n_chemical_formula_sum C2\n_cell_volume 52.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C2\n_cell_volume 52.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0 0.0 0.25 1.0\n C C1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "C\nC 1 1.4", + "mbid": "mb-log-kvrh-07125", + "atom_sequences": "C C", + "atom_sequences_plusplus": "C C 2.47 2.47 10.0 90 90 120", + "crystal_text_llm": "2.5 2.5 10.0\n90 90 120\nC\n0.00 0.00 0.25\nC\n0.33 0.67 0.25", + "slices": "C C 0 1 - - o 0 1 o o o 0 1 o - o " + }, + { + "local_env": "P-6m2\nCa (1a) [Si]1=[Al][Si]=[Al][Si]=[Al]1.[Ca][Si]1=[Al][Si]=[Al][Si]=[Al]1\nSi (1d) [Ca][Si@]12[Al]3[Ca][Al@@]2([Ca]3)[Ca][Al]1([Ca])[Ca]\nAl (1f) [Ca][Si]1([Ca])([Ca])[Ca][Si@]23[Al]1[Si]([Ca]2)[Ca]3", + "composition": "AlCaSi", + "cif_symmetrized": "data_CaAlSi\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca1 Al1 Si1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.5 1.0\n Si Si2 1 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CaAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca1 Al1 Si1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Ca\nAl 1 3.3\nSi 2 2.4 1 68", + "mbid": "mb-log-kvrh-07126", + "atom_sequences": "Ca Al Si", + "atom_sequences_plusplus": "Ca Al Si 4.21 4.21 4.38 90 90 120", + "crystal_text_llm": "4.2 4.2 4.4\n90 90 120\nCa\n0.00 0.00 0.00\nAl\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "Ca Al Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P4/nmm\nCl (2a) Cl[La]12(Cl)[Te][La]2[Te]1.Cl[La]1[Te][La]([Te]1)(Cl)Cl\nLa (2c) Cl[La]([Te])([Te])([Te])([Te])([Te])(Cl)(Cl)Cl\nTe (2c) Cl[La][Te][La]1([Te][La])([Te][La]Cl)[Te][La]([Te]1)(Cl)Cl", + "composition": "Cl2La2Te2", + "cif_symmetrized": "data_LaTeCl\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaTeCl\n_chemical_formula_sum 'La2 Te2 Cl2'\n_cell_volume 173.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.76 1.0\n Te Te1 2 0.0 0.5 0.36 1.0\n Cl Cl2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LaTeCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTeCl\n_chemical_formula_sum 'La2 Te2 Cl2'\n_cell_volume 173.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.75 0.75 0.76 1.0\n La La1 1 0.25 0.25 0.24 1.0\n Te Te2 1 0.75 0.75 0.36 1.0\n Te Te3 1 0.25 0.25 0.64 1.0\n Cl Cl4 1 0.75 0.25 0.0 1.0\n Cl Cl5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "La\nLa 1 5.4\nTe 1 3.3 2 37\nTe 2 3.3 1 37 3 180\nCl 2 3.0 3 72 4 -146\nCl 2 3.0 5 64 3 78", + "mbid": "mb-log-kvrh-07132", + "atom_sequences": "La La Te Te Cl Cl", + "atom_sequences_plusplus": "La La Te Te Cl Cl 4.56 4.56 8.34 90 90 90", + "crystal_text_llm": "4.6 4.6 8.3\n90 90 90\nLa\n0.75 0.75 0.76\nLa\n0.25 0.25 0.24\nTe\n0.75 0.75 0.36\nTe\n0.25 0.25 0.64\nCl\n0.75 0.25 0.00\nCl\n0.25 0.75 0.00", + "slices": "La La Te Te Cl Cl 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P3_1\nZn (3a) [Te][Zn]([Te])([Te])[Te]\nTe (3a) [Zn][Te][Zn].[Zn].[Zn]", + "composition": "Te3Zn3", + "cif_symmetrized": "data_ZnTe\n_symmetry_space_group_name_H-M P3_1\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 144\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 177.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 3 0.36 0.02 0.03 1.0\n Te Te1 3 0.02 0.35 0.11 1.0\n", + "cif_p1": "data_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 177.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.66 0.64 0.69 1.0\n Zn Zn1 1 0.98 0.34 0.36 1.0\n Zn Zn2 1 0.36 0.02 0.03 1.0\n Te Te3 1 0.65 0.67 0.44 1.0\n Te Te4 1 0.33 0.98 0.78 1.0\n Te Te5 1 0.02 0.35 0.11 1.0\n", + "zmatrix": "Zn\nZn 1 4.3\nZn 2 4.3 1 123\nTe 2 2.7 1 37 3 36\nTe 1 2.7 4 106 2 180\nTe 3 2.7 4 57 2 180", + "mbid": "mb-log-kvrh-07134", + "atom_sequences": "Zn Zn Zn Te Te Te", + "atom_sequences_plusplus": "Zn Zn Zn Te Te Te 4.37 4.37 10.7 90 90 120", + "crystal_text_llm": "4.4 4.4 10.7\n90 90 119\nZn\n0.66 0.64 0.69\nZn\n0.98 0.34 0.36\nZn\n0.36 0.02 0.03\nTe\n0.65 0.67 0.44\nTe\n0.33 0.98 0.78\nTe\n0.02 0.35 0.11", + "slices": "Zn Zn Zn Te Te Te 0 3 o o o 0 4 o o o 0 4 o - o 0 4 + o o 1 3 o o o 1 3 o - o 1 3 + o o 1 5 + o o 2 4 o - - 2 5 o - o 2 5 o o o 2 5 + o o " + }, + { + "local_env": "P2_1/m\nDy (2e) [P][Dy]([P])([P])([P])([P])[P].[P].[P]\nP (2e) [P][P]([Dy])([Dy])[P]\nP (4f) [P][P]([Dy])([Dy])[P]\nP (4f) [P][P]1([P])[P][P][Dy]1", + "composition": "Dy2P10", + "cif_symmetrized": "data_DyP5\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.95\n_cell_length_b 9.43\n_cell_length_c 5.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.22\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural DyP5\n_chemical_formula_sum 'Dy2 P10'\n_cell_volume 244.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.75 0.35 1.0\n P P1 4 0.29 0.03 0.4 1.0\n P P2 4 0.38 0.09 0.04 1.0\n P P3 2 0.28 0.75 0.89 1.0\n", + "cif_p1": "data_DyP5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 5.36\n_cell_length_c 9.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyP5\n_chemical_formula_sum 'Dy2 P10'\n_cell_volume 244.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy10 1 0.0 0.35 0.25 1.0\n Dy Dy11 1 1.0 0.65 0.75 1.0\n P P0 1 0.28 0.89 0.25 1.0\n P P1 1 0.72 0.11 0.75 1.0\n P P2 1 0.62 0.96 0.41 1.0\n P P3 1 0.38 0.04 0.91 1.0\n P P4 1 0.38 0.04 0.59 1.0\n P P5 1 0.62 0.96 0.09 1.0\n P P6 1 0.71 0.6 0.47 1.0\n P P7 1 0.29 0.4 0.97 1.0\n P P8 1 0.29 0.4 0.53 1.0\n P P9 1 0.71 0.6 0.03 1.0\n", + "zmatrix": "Dy\nDy 1 6.8\nP 1 3.0 2 67\nP 2 3.0 1 67 3 -180\nP 3 2.2 1 109 2 4\nP 4 2.2 2 109 5 -97\nP 4 2.2 6 84 2 -108\nP 3 2.2 5 84 1 -108\nP 5 2.2 2 41 7 -32\nP 6 2.2 4 111 2 15\nP 7 2.2 9 43 1 -45\nP 8 2.2 3 111 1 -15", + "mbid": "mb-log-kvrh-07135", + "atom_sequences": "Dy Dy P P P P P P P P P P", + "atom_sequences_plusplus": "Dy Dy P P P P P P P P P P 4.95 5.36 9.43 90 90 102", + "crystal_text_llm": "5.0 5.4 9.4\n90 90 102\nDy\n0.00 0.35 0.25\nDy\n1.00 0.65 0.75\nP\n0.28 0.89 0.25\nP\n0.72 0.11 0.75\nP\n0.62 0.96 0.41\nP\n0.38 0.04 0.91\nP\n0.38 0.04 0.59\nP\n0.62 0.96 0.09\nP\n0.71 0.60 0.47\nP\n0.29 0.40 0.97\nP\n0.29 0.40 0.53\nP\n0.71 0.60 0.03", + "slices": "Dy Dy P P P P P P P P P P 0 7 - - o 0 4 - - o 0 11 - o o 0 8 - o o 0 2 o - o 0 2 o o o 0 9 o o - 0 10 o o o 1 8 o o o 1 11 o o + 1 3 o o o 1 3 o + o 1 10 + o o 1 9 + o o 1 6 + + o 1 5 + + o 2 7 o o o 2 4 o o o 3 6 o o o 3 5 o o o 4 6 o + o 4 8 o o o 5 9 o o o 5 7 o - + 6 10 o o o 7 11 o o o 8 10 o o o 9 11 o o + " + }, + { + "local_env": "I-42m\nZn (1a) [S][Zn]([S])([S])[S]\nSn (1b) [S][Sn]([S])([S])[S]\nCu (2d) [S][Cu]([S])([S])[S]\nS (4i) [Cu]S([Sn])([Zn])[Cu]", + "composition": "Cu2S4SnZn", + "cif_symmetrized": "data_ZnCu2SnS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 10.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural ZnCu2SnS4\n_chemical_formula_sum 'Zn2 Cu4 Sn2 S8'\n_cell_volume 325.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.5 1.0\n S S3 8 0.24 0.24 0.87 1.0\n", + "cif_p1": "data_ZnCu2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 6.7\n_cell_angle_alpha 114.02\n_cell_angle_beta 114.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu2SnS4\n_chemical_formula_sum 'Zn1 Cu2 Sn1 S4'\n_cell_volume 162.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sn Sn3 1 0.5 0.5 0.0 1.0\n S S4 1 0.89 0.89 0.27 1.0\n S S5 1 0.38 0.38 0.27 1.0\n S S6 1 0.11 0.62 0.73 1.0\n S S7 1 0.62 0.11 0.73 1.0\n", + "zmatrix": "Zn\nCu 1 3.9\nCu 2 3.9 1 60\nSn 1 3.9 2 60 3 71\nS 4 2.5 2 89 3 89\nS 2 2.3 3 34 1 32\nS 3 2.3 6 108 1 61\nS 2 2.3 6 108 7 32", + "mbid": "mb-log-kvrh-07145", + "atom_sequences": "Zn Cu Cu Sn S S S S", + "atom_sequences_plusplus": "Zn Cu Cu Sn S S S S 5.45 5.45 6.7 114 114 90", + "crystal_text_llm": "5.5 5.5 6.7\n114 114 90\nZn\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSn\n0.50 0.50 0.00\nS\n0.89 0.89 0.27\nS\n0.38 0.38 0.27\nS\n0.11 0.62 0.73\nS\n0.62 0.11 0.73", + "slices": "Zn Cu Cu Sn S S S S 0 4 - - o 0 7 - o - 0 6 o - - 0 5 o o o 1 7 o o o 1 5 o o o 1 4 o - o 1 6 + o o 2 6 o o o 2 4 - o o 2 5 o o o 2 7 o + o 3 5 o o o 3 6 o o - 3 7 o o - 3 4 o o o " + }, + { + "local_env": "P-62m\nIn (1b) [Mg][In]([Mg][In]1[Mg][In]([Mg]1)[Mg])[Mg].[Mg].[Mg].[Mg]\nIn (2c) [Mg][In]([Mg])[Mg].[Mg][In]([Mg])[Mg].[Mg][In]([Mg])[Mg]\nMg (3f) [Mg][In]([Mg][In]([Mg][In]1[Mg][In]([Mg]1)[Mg])[Mg])[Mg].[Mg]\nMg (3g) [Mg][In]1[Mg][In]([Mg]1)[Mg][In]1[Mg][In]2[Mg][In]([Mg]1)[Mg]2.[Mg]", + "composition": "In3Mg6", + "cif_symmetrized": "data_Mg2In\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 8.41\n_cell_length_b 8.41\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Mg2In\n_chemical_formula_sum 'Mg6 In3'\n_cell_volume 210.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.29 0.0 1.0\n Mg Mg1 3 0.0 0.63 0.5 1.0\n In In2 2 0.33 0.67 0.0 1.0\n In In3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mg2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.41\n_cell_length_b 8.41\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2In\n_chemical_formula_sum 'Mg6 In3'\n_cell_volume 210.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg3 1 0.29 0.0 0.0 1.0\n Mg Mg4 1 0.71 0.71 0.0 1.0\n Mg Mg5 1 0.0 0.29 0.0 1.0\n Mg Mg6 1 0.63 0.0 0.5 1.0\n Mg Mg7 1 0.37 0.37 0.5 1.0\n Mg Mg8 1 0.0 0.63 0.5 1.0\n In In0 1 0.0 0.0 0.5 1.0\n In In1 1 0.33 0.67 0.0 1.0\n In In2 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 5.2\nMg 1 4.2 2 66\nMg 1 3.3 2 85 3 -149\nMg 2 3.3 1 39 3 56\nMg 3 3.3 5 88 2 -85\nIn 3 3.0 1 45 5 -83\nIn 3 3.0 2 30 5 124\nIn 2 3.0 1 30 4 31", + "mbid": "mb-log-kvrh-07146", + "atom_sequences": "Mg Mg Mg Mg Mg Mg In In In", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg In In In 8.41 8.41 3.43 90 90 120", + "crystal_text_llm": "8.4 8.4 3.4\n90 90 120\nMg\n0.29 0.00 0.00\nMg\n0.71 0.71 0.00\nMg\n0.00 0.29 0.00\nMg\n0.63 0.00 0.50\nMg\n0.37 0.37 0.50\nMg\n0.00 0.63 0.50\nIn\n0.00 0.00 0.50\nIn\n0.33 0.67 0.00\nIn\n0.67 0.33 0.00", + "slices": "Mg Mg Mg Mg Mg Mg In In In 0 5 o - - 0 5 o - o 0 6 o o - 0 6 o o o 0 4 o o - 0 4 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 8 o o o 1 4 o o - 1 4 o o o 1 7 o o o 1 3 o + - 1 3 o + o 1 5 + o - 1 5 + o o 1 8 o o o 1 6 + + - 1 6 + + o 1 1 o o + 2 3 - o - 2 3 - o o 2 5 o o - 2 5 o o o 2 8 - o o 2 6 o o - 2 6 o o o 2 4 o o - 2 4 o o o 2 2 o o + 2 7 o o o 3 7 o - o 3 7 o - + 3 8 o o o 3 8 o o + 3 3 o o + 3 6 + o o 4 6 o o o 4 7 o o o 4 7 o o + 4 8 o o o 4 8 o o + 4 4 o o + 5 8 - o o 5 8 - o + 5 6 o + o 5 7 o o o 5 7 o o + 5 5 o o + 6 6 o o + 7 7 o o + 8 8 o o + " + }, + { + "local_env": "P2_13\nS (4a) [Co]S([As])([Co])[Co]\nAs (4a) [S][As]([Co])[Co].[Co]\nCo (4a) [S][Co]([As])([As])([As])([S])[S]", + "composition": "As4Co4S4", + "cif_symmetrized": "data_CoAsS\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural CoAsS\n_chemical_formula_sum 'Co4 As4 S4'\n_cell_volume 174.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.01 0.01 0.01 1.0\n As As1 4 0.12 0.62 0.88 1.0\n S S2 4 0.12 0.88 0.38 1.0\n", + "cif_p1": "data_CoAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAsS\n_chemical_formula_sum 'Co4 As4 S4'\n_cell_volume 174.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.51 0.49 0.99 1.0\n Co Co5 1 0.49 0.99 0.51 1.0\n Co Co6 1 0.01 0.01 0.01 1.0\n Co Co7 1 0.99 0.51 0.49 1.0\n As As8 1 0.62 0.88 0.12 1.0\n As As9 1 0.12 0.62 0.88 1.0\n As As10 1 0.38 0.38 0.38 1.0\n As As11 1 0.88 0.12 0.62 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.88 0.38 0.12 1.0\n S S2 1 0.12 0.88 0.38 1.0\n S S3 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "Co\nCo 1 3.9\nCo 2 6.7 1 73\nCo 1 3.9 2 60 3 80\nAs 2 2.4 4 65 1 -146\nAs 1 2.4 2 65 5 -112\nAs 6 3.4 5 40 2 -163\nAs 4 2.4 7 67 1 74\nS 1 2.3 8 60 7 73\nS 4 2.3 5 60 7 73\nS 2 2.3 6 60 5 61\nS 2 2.3 4 32 1 -21", + "mbid": "mb-log-kvrh-07167", + "atom_sequences": "Co Co Co Co As As As As S S S S", + "atom_sequences_plusplus": "Co Co Co Co As As As As S S S S 5.58 5.58 5.58 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nCo\n0.51 0.49 0.99\nCo\n0.49 0.99 0.51\nCo\n0.01 0.01 0.01\nCo\n0.99 0.51 0.49\nAs\n0.62 0.88 0.12\nAs\n0.12 0.62 0.88\nAs\n0.38 0.38 0.38\nAs\n0.88 0.12 0.62\nS\n0.38 0.12 0.88\nS\n0.88 0.38 0.12\nS\n0.12 0.88 0.38\nS\n0.62 0.62 0.62", + "slices": "Co Co Co Co As As As As S S S S 0 8 o o o 0 6 o o + 0 5 o o o 0 9 o o + 0 11 o o o 0 4 o o + 1 10 o o o 1 6 o + o 1 8 o + o 1 4 o o o 1 11 o o o 1 7 o + o 2 4 - - o 2 7 - o - 2 9 - o o 2 5 o - - 2 10 o - o 2 8 o o - 3 9 o o o 3 7 o o o 3 11 o o o 3 6 + o o 3 10 + o o 3 5 + o o 4 8 o + - 5 9 - o + 6 11 o o o 7 10 + - o " + }, + { + "local_env": "P4/nmm\nIn (2b) [Bi]1[In][Bi]2[In][Bi]3[In]2[Bi]([In]1)[In]3.[Bi].[Bi].[Bi].[Bi]\nBi (2c) [Bi]1[In][Bi][In][Bi][In][Bi][In]1.[In][Bi]([In])[In].[In]", + "composition": "Bi2In2", + "cif_symmetrized": "data_InBi\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural InBi\n_chemical_formula_sum 'In2 Bi2'\n_cell_volume 123.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.0 0.0 0.5 1.0\n Bi Bi1 2 0.0 0.5 0.9 1.0\n", + "cif_p1": "data_InBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBi\n_chemical_formula_sum 'In2 Bi2'\n_cell_volume 123.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.5 0.75 0.25 1.0\n In In1 1 0.5 0.25 0.75 1.0\n Bi Bi2 1 0.9 0.75 0.75 1.0\n Bi Bi3 1 0.1 0.25 0.25 1.0\n", + "zmatrix": "In\nIn 1 3.5\nBi 2 3.2 1 56\nBi 1 3.2 2 56 3 180", + "mbid": "mb-log-kvrh-07168", + "atom_sequences": "In In Bi Bi", + "atom_sequences_plusplus": "In In Bi Bi 4.98 4.99 4.99 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nIn\n0.50 0.75 0.25\nIn\n0.50 0.25 0.75\nBi\n0.90 0.75 0.75\nBi\n0.10 0.25 0.25", + "slices": "In In Bi Bi 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 + o o 2 3 + o + 2 3 + + o 2 3 + + + " + }, + { + "local_env": "C2\nO (1a) [Si]O[Si]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nSi (2c) [O][Si]([O])([O])[O]\nO (2c) [Si]O[Zr]\nO (2c) [Si]O[Zr]\nO (2c) [Si]O[Zr].[Ca]", + "composition": "CaO7Si2Zr", + "cif_symmetrized": "data_CaZrSi2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 6.91\n_cell_length_b 8.8\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural CaZrSi2O7\n_chemical_formula_sum 'Ca2 Zr2 Si4 O14'\n_cell_volume 282.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.7 0.5 1.0\n Zr Zr1 2 0.0 0.32 0.5 1.0\n Si Si2 4 0.21 0.99 0.92 1.0\n O O3 4 0.12 0.5 0.78 1.0\n O O4 4 0.19 0.15 0.74 1.0\n O O5 4 0.24 0.35 0.29 1.0\n O O6 2 0.0 0.94 0.0 1.0\n", + "cif_p1": "data_CaZrSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 103.68\n_cell_angle_beta 97.22\n_cell_angle_gamma 97.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrSi2O7\n_chemical_formula_sum 'Ca1 Zr1 Si2 O7'\n_cell_volume 141.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca9 1 0.5 0.3 0.7 1.0\n Zr Zr10 1 0.5 0.68 0.32 1.0\n Si Si7 1 0.92 0.22 0.21 1.0\n Si Si8 1 0.08 0.79 0.78 1.0\n O O0 1 0.71 0.41 0.12 1.0\n O O1 1 0.29 0.88 0.59 1.0\n O O2 1 0.74 0.04 0.34 1.0\n O O3 1 0.26 0.66 0.96 1.0\n O O4 1 0.0 0.06 0.94 1.0\n O O5 1 0.78 0.62 0.62 1.0\n O O6 1 0.22 0.38 0.38 1.0\n", + "zmatrix": "Ca\nZr 1 3.4\nSi 2 3.4 1 63\nSi 2 3.4 1 63 3 -180\nO 3 1.6 2 27 1 147\nO 4 1.6 2 27 1 147\nO 3 1.6 1 43 5 -131\nO 4 1.6 1 43 6 -131\nO 1 3.2 8 71 4 -111\nO 2 2.2 1 42 5 -86\nO 2 2.2 1 42 6 -86", + "mbid": "mb-log-kvrh-07172", + "atom_sequences": "Ca Zr Si Si O O O O O O O", + "atom_sequences_plusplus": "Ca Zr Si Si O O O O O O O 4.75 5.59 5.59 103 97 97", + "crystal_text_llm": "4.7 5.6 5.6\n103 97 97\nCa\n0.50 0.30 0.70\nZr\n0.50 0.68 0.32\nSi\n0.92 0.22 0.21\nSi\n0.08 0.79 0.78\nO\n0.71 0.41 0.12\nO\n0.29 0.88 0.59\nO\n0.74 0.04 0.34\nO\n0.26 0.66 0.96\nO\n0.00 0.06 0.94\nO\n0.78 0.62 0.62\nO\n0.22 0.38 0.38", + "slices": "Ca Zr Si Si O O O O O O O 0 5 o - o 0 10 o o o 0 7 o o o 0 6 o o o 0 9 o o o 0 4 o o + 1 7 o o - 1 10 o o o 1 5 o o o 1 4 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 4 o o o 2 8 + o - 2 10 + o o 3 9 - o o 3 8 o + o 3 7 o o o 3 5 o o o " + }, + { + "local_env": "Pnnm\nPt (2a) [Ge][Pt]12([Ge])([Ge][Pt][Ge]1)[Ge][Pt][Ge]2\nGe (4g) [Ge][Pt]1[Pt]([Ge]1([Ge])[Pt])[Ge]", + "composition": "Ge4Pt2", + "cif_symmetrized": "data_Ge2Pt\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 5.84\n_cell_length_b 6.28\n_cell_length_c 2.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Ge2Pt\n_chemical_formula_sum 'Ge4 Pt2'\n_cell_volume 109.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.17 0.63 0.0 1.0\n Pt Pt1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ge2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 5.84\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2Pt\n_chemical_formula_sum 'Ge4 Pt2'\n_cell_volume 109.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.83 0.37 1.0\n Ge Ge1 1 0.0 0.17 0.63 1.0\n Ge Ge2 1 0.5 0.33 0.13 1.0\n Ge Ge3 1 0.5 0.67 0.87 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n Pt Pt5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ge\nGe 1 4.2\nGe 2 3.6 1 55\nGe 1 3.6 2 55 3 -119\nPt 3 2.6 2 80 1 -127\nPt 4 2.5 3 0 1 145", + "mbid": "mb-log-kvrh-07179", + "atom_sequences": "Ge Ge Ge Ge Pt Pt", + "atom_sequences_plusplus": "Ge Ge Ge Ge Pt Pt 2.98 5.84 6.28 90 90 90", + "crystal_text_llm": "3.0 5.8 6.3\n90 90 90\nGe\n0.00 0.83 0.37\nGe\n0.00 0.17 0.63\nGe\n0.50 0.33 0.13\nGe\n0.50 0.67 0.87\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50", + "slices": "Ge Ge Ge Ge Pt Pt 0 5 - o o 0 5 o o o 0 0 + o o 0 4 o + o 0 1 o + o 1 5 - o o 1 5 o o o 1 1 + o o 1 4 o o + 2 4 o o o 2 4 + o o 2 2 + o o 2 3 o o - 2 5 o o o 3 4 o + + 3 4 + + + 3 3 + o o 3 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "P-42m\nW (1a) [Cu]1[S@@]2[Cu][S@@]3[W]4562[S@]1[Cu]4[S@]5[Cu]36\nCu (2e) S1[W]2[Cu]341(S2)S[W]4S3\nS (4n) [Cu]1[W]2[S]1[Cu]2", + "composition": "Cu2S4W", + "cif_symmetrized": "data_Cu2WS4\n_symmetry_space_group_name_H-M P-42m\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 111\n_chemical_formula_structural Cu2WS4\n_chemical_formula_sum 'Cu2 W1 S4'\n_cell_volume 169.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.5 0.0 1.0\n W W1 1 0.0 0.0 0.0 1.0\n S S2 4 0.24 0.24 0.77 1.0\n", + "cif_p1": "data_Cu2WS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2WS4\n_chemical_formula_sum 'Cu2 W1 S4'\n_cell_volume 169.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.0 0.5 0.0 1.0\n Cu Cu5 1 0.0 0.0 0.5 1.0\n W W6 1 0.0 0.0 0.0 1.0\n S S0 1 0.23 0.76 0.76 1.0\n S S1 1 0.77 0.76 0.24 1.0\n S S2 1 0.77 0.24 0.76 1.0\n S S3 1 0.23 0.24 0.24 1.0\n", + "zmatrix": "Cu\nCu 1 3.9\nW 1 2.7 2 45\nS 1 4.6 2 65 3 -162\nS 4 4.2 1 66 3 98\nS 5 4.1 4 61 2 -61\nS 3 2.2 1 55 2 -45", + "mbid": "mb-log-kvrh-07180", + "atom_sequences": "Cu Cu W S S S S", + "atom_sequences_plusplus": "Cu Cu W S S S S 5.7 5.46 5.46 90 90 90", + "crystal_text_llm": "5.7 5.5 5.5\n90 90 90\nCu\n0.00 0.50 0.00\nCu\n0.00 0.00 0.50\nW\n0.00 0.00 0.00\nS\n0.23 0.76 0.76\nS\n0.77 0.76 0.24\nS\n0.77 0.24 0.76\nS\n0.23 0.24 0.24", + "slices": "Cu Cu W S S S S 0 5 - o - 0 4 - o o 0 6 o o o 0 2 o o o 0 2 o + o 0 3 o o - 1 4 - - o 1 5 - o o 1 3 o - o 1 6 o o o 1 2 o o o 1 2 o o + 2 4 - - o 2 5 - o - 2 3 o - - 2 6 o o o " + }, + { + "local_env": "I-42m\nZn (1a) [Te][Zn]([Te])([Te])[Te]\nGe (1b) [Te][Ge]([Te])([Te])[Te]\nCu (2d) [Te][Cu]([Te])([Te])[Te]\nTe (4i) [Cu][Te][Cu].[Zn].[Ge]", + "composition": "Cu2GeTe4Zn", + "cif_symmetrized": "data_ZnCu2GeTe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 12.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural ZnCu2GeTe4\n_chemical_formula_sum 'Zn2 Cu4 Ge2 Te8'\n_cell_volume 448.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Ge Ge2 2 0.0 0.0 0.5 1.0\n Te Te3 8 0.25 0.75 0.63 1.0\n", + "cif_p1": "data_ZnCu2GeTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 7.41\n_cell_angle_alpha 114.26\n_cell_angle_beta 114.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu2GeTe4\n_chemical_formula_sum 'Zn1 Cu2 Ge1 Te4'\n_cell_volume 224.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Ge Ge3 1 0.5 0.5 0.0 1.0\n Te Te4 1 0.38 0.38 0.27 1.0\n Te Te5 1 0.12 0.62 0.73 1.0\n Te Te6 1 0.62 0.12 0.73 1.0\n Te Te7 1 0.88 0.88 0.27 1.0\n", + "zmatrix": "Zn\nCu 1 4.3\nCu 1 4.3 2 60\nGe 2 4.3 3 60 1 -71\nTe 2 2.6 3 33 4 35\nTe 2 2.6 5 107 1 61\nTe 3 2.6 5 107 6 30\nTe 4 2.7 5 106 2 63", + "mbid": "mb-log-kvrh-07187", + "atom_sequences": "Zn Cu Cu Ge Te Te Te Te", + "atom_sequences_plusplus": "Zn Cu Cu Ge Te Te Te Te 6.09 6.09 7.41 114 114 90", + "crystal_text_llm": "6.1 6.1 7.4\n114 114 89\nZn\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nGe\n0.50 0.50 0.00\nTe\n0.38 0.38 0.27\nTe\n0.12 0.62 0.73\nTe\n0.62 0.12 0.73\nTe\n0.88 0.88 0.27", + "slices": "Zn Cu Cu Ge Te Te Te Te 0 7 - - o 0 6 - o - 0 5 o - - 0 4 o o o 1 5 o o o 1 7 - o o 1 4 o o o 1 6 o + o 2 6 o o o 2 4 o o o 2 7 o - o 2 5 + o o 3 4 o o o 3 5 o o - 3 6 o o - 3 7 o o o " + }, + { + "local_env": "P6_3mc\nSi (2b) [C][Si]([C])([C])[C]\nC (2b) [Si]C([Si])([Si])[Si]", + "composition": "C2Si2", + "cif_symmetrized": "data_SiC\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 42.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.33 0.67 0.5 1.0\n C C1 2 0.33 0.67 0.88 1.0\n", + "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 42.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si2 1 0.33 0.67 0.5 1.0\n Si Si3 1 0.67 0.33 1.0 1.0\n C C0 1 0.33 0.67 0.88 1.0\n C C1 1 0.67 0.33 0.38 1.0\n", + "zmatrix": "Si\nSi 1 3.1\nC 2 1.9 1 35\nC 1 1.9 3 109 2 0", + "mbid": "mb-log-kvrh-07191", + "atom_sequences": "Si Si C C", + "atom_sequences_plusplus": "Si Si C C 3.09 3.09 5.07 90 90 120", + "crystal_text_llm": "3.1 3.1 5.1\n90 90 119\nSi\n0.33 0.67 0.50\nSi\n0.67 0.33 1.00\nC\n0.33 0.67 0.88\nC\n0.67 0.33 0.38", + "slices": "Si Si C C 0 3 - o o 0 3 o o o 0 3 o + o 0 2 o o o 1 2 o o o 1 2 o - o 1 2 + o o 1 3 o o + " + }, + { + "local_env": "Immm\nCr (1a) B1=B[B@]23[Cr]4567[B@]1(B4[B]2)[B@@]15B=B[B@]36B7[B]1\nB (4l) [B]1[Cr]2B3[B]41B2[Cr]1B4[Cr]31", + "composition": "B4Cr", + "cif_symmetrized": "data_CrB4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.85\n_cell_length_b 4.75\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural CrB4\n_chemical_formula_sum 'Cr2 B8'\n_cell_volume 74.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n B B1 8 0.0 0.2 0.34 1.0\n", + "cif_p1": "data_CrB4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 75.04\n_cell_angle_beta 68.54\n_cell_angle_gamma 68.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrB4\n_chemical_formula_sum 'Cr1 B4'\n_cell_volume 37.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr4 1 0.0 0.0 0.0 1.0\n B B0 1 0.66 0.54 0.15 1.0\n B B1 1 0.66 0.15 0.54 1.0\n B B2 1 0.34 0.85 0.46 1.0\n B B3 1 0.34 0.46 0.85 1.0\n", + "zmatrix": "Cr\nB 1 3.5\nB 2 1.9 1 75\nB 2 1.7 3 90 1 123\nB 3 1.7 4 47 2 -180", + "mbid": "mb-log-kvrh-07195", + "atom_sequences": "Cr B B B B", + "atom_sequences_plusplus": "Cr B B B B 2.85 3.9 3.9 75 68 68", + "crystal_text_llm": "2.9 3.9 3.9\n75 68 68\nCr\n0.00 0.00 0.00\nB\n0.66 0.54 0.15\nB\n0.66 0.15 0.54\nB\n0.34 0.85 0.46\nB\n0.34 0.46 0.85", + "slices": "Cr B B B B 0 1 - - o 0 1 - o o 0 1 o - o 0 3 - - o 0 3 o - - 0 3 o - o 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - o - 0 2 - o o 0 2 o o - 1 4 o o - 1 4 + o - 1 2 o o o 1 3 o o o 2 3 o - o 2 3 + - o 2 4 o o o 3 4 o o o " + }, + { + "local_env": "Pnma\nAs (4c) [As]12[Rh]345[Rh@@]67[Rh]891[V@@]13[V@]34[Rh]42([V@]563)[V@]81[V@@]794\nV (4c) [Rh]1[As]2[Rh]3[As]4[Rh]563[V@@]32[As]1[Rh]5[As]6[Rh][As]3[Rh]4\nRh (4c) [V]12[V]3[V]4[Rh]567[V]2[Rh]289[V]%10[V]1[As]2[Rh]68([As]35)([As]4%10)[As]79", + "composition": "As4Rh4V4", + "cif_symmetrized": "data_VAsRh\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.16\n_cell_length_b 3.91\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural VAsRh\n_chemical_formula_sum 'V4 As4 Rh4'\n_cell_volume 175.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.03 0.25 0.18 1.0\n As As1 4 0.24 0.25 0.88 1.0\n Rh Rh2 4 0.15 0.25 0.56 1.0\n", + "cif_p1": "data_VAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 6.16\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAsRh\n_chemical_formula_sum 'V4 As4 Rh4'\n_cell_volume 175.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.97 0.18 1.0\n V V1 1 0.75 0.47 0.32 1.0\n V V2 1 0.25 0.03 0.82 1.0\n V V3 1 0.25 0.53 0.68 1.0\n As As4 1 0.75 0.26 0.62 1.0\n As As5 1 0.75 0.76 0.88 1.0\n As As6 1 0.25 0.74 0.38 1.0\n As As7 1 0.25 0.24 0.12 1.0\n Rh Rh8 1 0.75 0.85 0.56 1.0\n Rh Rh9 1 0.75 0.35 0.94 1.0\n Rh Rh10 1 0.25 0.15 0.44 1.0\n Rh Rh11 1 0.25 0.65 0.06 1.0\n", + "zmatrix": "V\nV 1 3.3\nV 2 4.9 1 139\nV 3 3.3 2 41 1 0\nAs 2 2.5 4 52 3 -30\nAs 4 2.8 5 84 2 -100\nAs 4 2.5 2 52 1 30\nAs 2 2.8 7 84 5 100\nRh 6 2.4 7 32 1 0\nRh 5 2.4 6 44 3 -44\nRh 8 2.4 5 32 3 0\nRh 7 2.4 8 44 1 44", + "mbid": "mb-log-kvrh-07205", + "atom_sequences": "V V V V As As As As Rh Rh Rh Rh", + "atom_sequences_plusplus": "V V V V As As As As Rh Rh Rh Rh 3.91 6.16 7.3 90 90 90", + "crystal_text_llm": "3.9 6.2 7.3\n90 90 90\nV\n0.75 0.97 0.18\nV\n0.75 0.47 0.32\nV\n0.25 0.03 0.82\nV\n0.25 0.53 0.68\nAs\n0.75 0.26 0.62\nAs\n0.75 0.76 0.88\nAs\n0.25 0.74 0.38\nAs\n0.25 0.24 0.12\nRh\n0.75 0.85 0.56\nRh\n0.75 0.35 0.94\nRh\n0.25 0.15 0.44\nRh\n0.25 0.65 0.06", + "slices": "V V V V As As As As Rh Rh Rh Rh 0 11 o o o 0 11 + o o 0 6 o o o 0 6 + o o 0 7 o + o 0 7 + + o 0 2 o + - 0 2 + + - 0 10 o + o 0 10 + + o 0 5 o o - 0 8 o o o 0 1 o o o 0 1 o + o 0 9 o + - 1 7 o o o 1 7 + o o 1 10 o o o 1 10 + o o 1 11 o o o 1 11 + o o 1 6 o o o 1 6 + o o 1 3 o o o 1 3 + o o 1 9 o o - 1 4 o o o 1 8 o o o 2 8 - - o 2 8 o - o 2 5 - - o 2 5 o - o 2 4 - o o 2 4 o o o 2 9 - o o 2 9 o o o 2 3 o - o 2 3 o o o 2 11 o - + 2 10 o o o 2 7 o o + 3 4 - o o 3 4 o o o 3 9 - o o 3 9 o o o 3 8 - o o 3 8 o o o 3 5 - o o 3 5 o o o 3 10 o o o 3 6 o o o 3 11 o o + 4 10 o o o 4 10 + o o 4 8 o - o 4 9 o o o 5 11 o o + 5 11 + o + 5 9 o o o 5 8 o o o 6 8 - o o 6 8 o o o 6 11 o o o 6 10 o + o 7 9 - o - 7 9 o o - 7 10 o o o 7 11 o o o 8 10 o + o 8 10 + + o 9 11 o o + 9 11 + o + " + }, + { + "local_env": "P4/mmm\nAl (1a) F[Al](F)(F)(F)(F)F\nF (1b) F[Al](F)(F)(F)F.F[Al](F)(F)F\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (4j) F[Al]", + "composition": "AlF5K2", + "cif_symmetrized": "data_K2AlF5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 6.04\n_cell_length_b 6.04\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural K2AlF5\n_chemical_formula_sum 'K2 Al1 F5'\n_cell_volume 136.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n F F2 4 0.21 0.21 0.0 1.0\n F F3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_K2AlF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 6.04\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AlF5\n_chemical_formula_sum 'K2 Al1 F5'\n_cell_volume 136.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.5 0.5 0.0 1.0\n K K7 1 0.5 0.0 0.5 1.0\n Al Al5 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.79 0.79 1.0\n F F1 1 0.0 0.21 0.79 1.0\n F F2 1 0.0 0.79 0.21 1.0\n F F3 1 0.5 0.0 0.0 1.0\n F F4 1 0.0 0.21 0.21 1.0\n", + "zmatrix": "K\nK 1 4.3\nAl 1 3.6 2 53\nF 1 5.4 2 67 3 116\nF 2 2.9 4 35 3 -100\nF 1 2.9 4 35 5 129\nF 3 1.9 1 58 2 -62\nF 3 1.8 7 90 1 -45", + "mbid": "mb-log-kvrh-07210", + "atom_sequences": "K K Al F F F F F", + "atom_sequences_plusplus": "K K Al F F F F F 3.75 6.04 6.04 90 90 90", + "crystal_text_llm": "3.8 6.0 6.0\n90 90 90\nK\n0.50 0.50 0.00\nK\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nF\n0.00 0.79 0.79\nF\n0.00 0.21 0.79\nF\n0.00 0.79 0.21\nF\n0.50 0.00 0.00\nF\n0.00 0.21 0.21", + "slices": "K K Al F F F F F 0 4 o o - 0 4 + o - 0 7 o o o 0 7 + o o 0 3 o o - 0 3 + o - 0 5 o o o 0 5 + o o 0 6 o o o 0 6 o + o 1 5 o - o 1 5 + - o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 o o + 2 6 - o o 2 6 o o o 2 3 o - - 2 5 o - o 2 4 o o - 2 7 o o o " + }, + { + "local_env": "I4/mmm\nCr (1a) Cl[Cr](Br)(Br)(Cl)(Cl)Cl\nCl (2c) Cl[Cr].[Rb][Rb].[Rb][Rb].[Cr]\nRb (2e) Cl[Rb].[Cl].[Cl].[Cl].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Cr]Br.[Rb].[Rb].[Rb].[Rb].[Rb]", + "composition": "Br2Cl2CrRb2", + "cif_symmetrized": "data_Rb2Cr(BrCl)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 17.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2Cr(BrCl)2\n_chemical_formula_sum 'Rb4 Cr2 Br4 Cl4'\n_cell_volume 443.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.36 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.0 0.15 1.0\n Cl Cl3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Rb2Cr(BrCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 9.3\n_cell_angle_alpha 105.86\n_cell_angle_beta 105.86\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Cr(BrCl)2\n_chemical_formula_sum 'Rb2 Cr1 Br2 Cl2'\n_cell_volume 221.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.64 0.64 0.27 1.0\n Rb Rb1 1 0.36 0.36 0.73 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.85 0.85 0.69 1.0\n Br Br4 1 0.15 0.15 0.31 1.0\n Cl Cl5 1 0.5 0.0 0.0 1.0\n Cl Cl6 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 5.3\nCr 1 4.3 2 80\nBr 2 3.6 1 43 3 180\nBr 3 2.6 1 57 2 0\nCl 3 2.5 1 54 5 -119\nCl 3 2.5 1 54 6 -123", + "mbid": "mb-log-kvrh-07213", + "atom_sequences": "Rb Rb Cr Br Br Cl Cl", + "atom_sequences_plusplus": "Rb Rb Cr Br Br Cl Cl 5.08 5.08 9.3 105 105 89", + "crystal_text_llm": "5.1 5.1 9.3\n105 105 89\nRb\n0.64 0.64 0.27\nRb\n0.36 0.36 0.73\nCr\n0.00 0.00 0.00\nBr\n0.85 0.85 0.69\nBr\n0.15 0.15 0.31\nCl\n0.50 0.00 0.00\nCl\n0.00 0.50 0.00", + "slices": "Rb Rb Cr Br Br Cl Cl 0 6 o o o 0 6 + o o 0 5 o o o 0 5 o + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 6 o o + 1 6 + o + 1 5 o o + 1 5 o + + 2 3 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 4 o o o " + }, + { + "local_env": "P-43m\nAs (1a) [S][As]([S])[S].[S]\nCu (3c) [S][Cu]([S])([S])[S]\nS (4e) [Cu]S([As])([Cu])[Cu]", + "composition": "AsCu3S4", + "cif_symmetrized": "data_Cu3AsS4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Cu3AsS4\n_chemical_formula_sum 'Cu3 As1 S4'\n_cell_volume 149.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 3 0.0 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n S S2 4 0.26 0.26 0.26 1.0\n", + "cif_p1": "data_Cu3AsS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3AsS4\n_chemical_formula_sum 'Cu3 As1 S4'\n_cell_volume 149.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.0 0.5 0.5 1.0\n Cu Cu5 1 0.5 0.5 0.0 1.0\n Cu Cu6 1 0.5 0.0 0.5 1.0\n As As7 1 0.0 0.0 0.0 1.0\n S S0 1 0.26 0.74 0.74 1.0\n S S1 1 0.74 0.74 0.26 1.0\n S S2 1 0.74 0.26 0.74 1.0\n S S3 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Cu\nCu 1 3.8\nCu 1 3.8 2 60\nAs 1 3.8 2 60 3 -71\nS 1 2.3 2 89 3 89\nS 2 2.3 5 57 1 180\nS 3 2.3 6 57 5 -73\nS 1 2.3 2 35 3 -34", + "mbid": "mb-log-kvrh-07222", + "atom_sequences": "Cu Cu Cu As S S S S", + "atom_sequences_plusplus": "Cu Cu Cu As S S S S 5.31 5.31 5.31 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nCu\n0.00 0.50 0.50\nCu\n0.50 0.50 0.00\nCu\n0.50 0.00 0.50\nAs\n0.00 0.00 0.00\nS\n0.26 0.74 0.74\nS\n0.74 0.74 0.26\nS\n0.74 0.26 0.74\nS\n0.26 0.26 0.26", + "slices": "Cu Cu Cu As S S S S 0 6 - o o 0 5 - o o 0 7 o o o 0 4 o o o 1 7 o o o 1 4 o o - 1 6 o o - 1 5 o o o 2 4 o - o 2 7 o o o 2 5 o - o 2 6 o o o 3 5 - - o 3 6 - o - 3 4 o - - 3 7 o o o " + }, + { + "local_env": "P6_3/mcm\nMg (4d) [Mg]([Mg][Hg]1=[Mg][Hg]=[Mg][Hg]=[Mg]1)[Mg][Hg]1=[Mg][Hg]=[Mg][Hg]=[Mg]1\nMg (6g) [Mg][Hg@]12[Mg][Hg][Mg][Hg@@]([Mg]2)([Mg][Hg][Mg]1)[Mg].[Hg]\nHg (6g) [Mg][Hg]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg].[Mg].[Mg]", + "composition": "Hg6Mg10", + "cif_symmetrized": "data_Mg5Hg3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 8.38\n_cell_length_b 8.38\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Mg5Hg3\n_chemical_formula_sum 'Mg10 Hg6'\n_cell_volume 355.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.25 0.25 1.0\n Mg Mg1 4 0.33 0.67 0.0 1.0\n Hg Hg2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Mg5Hg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.38\n_cell_length_b 8.38\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Hg3\n_chemical_formula_sum 'Mg10 Hg6'\n_cell_volume 355.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.0 0.75 1.0\n Mg Mg1 1 0.75 0.75 0.25 1.0\n Mg Mg2 1 0.0 0.25 0.25 1.0\n Mg Mg3 1 0.0 0.75 0.75 1.0\n Mg Mg4 1 0.25 0.25 0.75 1.0\n Mg Mg5 1 0.25 0.0 0.25 1.0\n Mg Mg6 1 0.33 0.67 0.0 1.0\n Mg Mg7 1 0.67 0.33 0.5 1.0\n Mg Mg8 1 0.67 0.33 0.0 1.0\n Mg Mg9 1 0.33 0.67 0.5 1.0\n Hg Hg10 1 0.39 0.0 0.75 1.0\n Hg Hg11 1 0.39 0.39 0.25 1.0\n Hg Hg12 1 0.0 0.61 0.25 1.0\n Hg Hg13 1 0.0 0.39 0.75 1.0\n Hg Hg14 1 0.61 0.61 0.75 1.0\n Hg Hg15 1 0.61 0.0 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 6.9\nMg 2 5.5 1 80\nMg 3 5.1 2 81 1 119\nMg 3 3.6 2 64 1 39\nMg 5 3.6 3 61 1 -12\nMg 2 3.5 3 38 5 -158\nMg 5 3.5 6 59 1 43\nMg 8 2.9 6 65 2 -54\nMg 7 2.9 5 36 2 -81\nHg 5 2.9 8 55 1 -17\nHg 3 2.9 6 50 7 -25\nHg 7 3.0 10 61 3 62\nHg 5 2.9 10 55 4 17\nHg 10 3.0 8 36 5 88\nHg 8 3.0 9 61 6 62", + "mbid": "mb-log-kvrh-07226", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg 8.38 8.38 5.86 90 90 120", + "crystal_text_llm": "8.4 8.4 5.9\n90 90 119\nMg\n0.75 0.00 0.75\nMg\n0.75 0.75 0.25\nMg\n0.00 0.25 0.25\nMg\n0.00 0.75 0.75\nMg\n0.25 0.25 0.75\nMg\n0.25 0.00 0.25\nMg\n0.33 0.67 0.00\nMg\n0.67 0.33 0.50\nMg\n0.67 0.33 0.00\nMg\n0.33 0.67 0.50\nHg\n0.39 0.00 0.75\nHg\n0.39 0.39 0.25\nHg\n0.00 0.61 0.25\nHg\n0.00 0.39 0.75\nHg\n0.61 0.61 0.75\nHg\n0.61 0.00 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Hg Hg Hg Hg Hg Hg 0 9 o - o 0 6 o - + 0 15 o o o 0 15 o o + 0 7 o o o 0 8 o o + 0 10 o o o 0 1 o - o 0 1 o - + 0 3 + - o 0 14 o - o 0 2 + o o 0 2 + o + 0 13 + o o 0 4 + o o 1 6 o o o 1 14 o o - 1 14 o o o 1 11 o o o 1 9 o o o 1 15 o + o 1 8 o o o 1 12 + o o 1 7 o o o 1 3 + o - 1 3 + o o 1 5 + + o 1 2 + + o 2 15 - o o 2 13 o o - 2 13 o o o 2 8 - o o 2 12 o o o 2 7 - o o 2 5 o o o 2 6 o o o 2 4 o o - 2 4 o o o 2 11 o o o 2 9 o o o 3 7 - o o 3 8 - o + 3 14 - o o 3 12 o o o 3 12 o o + 3 9 o o o 3 6 o o + 3 13 o o o 3 5 o + o 3 5 o + + 3 10 o + o 3 4 o + o 4 9 o o o 4 6 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 7 o o o 4 8 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 6 o - o 5 9 o - o 5 8 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 7 o o o 6 13 o o - 6 12 o o o 6 10 o + - 6 14 o o - 6 11 o o o 6 9 o o - 6 9 o o o 6 15 o + o 7 10 o o o 7 11 o o o 7 14 o o o 7 15 o o o 7 12 + o o 7 8 o o o 7 8 o o + 7 13 + o o 8 10 o o - 8 14 o o - 8 11 o o o 8 15 o o o 8 13 + o - 8 12 + o o 9 12 o o o 9 13 o o o 9 10 o + o 9 11 o o o 9 14 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "P4/mmm\nGd (1a) [In][Gd]12[In][Gd]34([In]1)([In]2)[In][Gd]([In]3)([In]4)[In]\nIn (1d) [In]12[Gd@@]34[Gd@@]51[Gd]1[Gd]623[In]2[Gd]375[Gd]4[Gd]462[Gd@]13[In]74", + "composition": "GdIn", + "cif_symmetrized": "data_GdIn\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GdIn\n_chemical_formula_sum 'Gd1 In1'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_GdIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdIn\n_chemical_formula_sum 'Gd1 In1'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Gd\nIn 1 3.3", + "mbid": "mb-log-kvrh-07234", + "atom_sequences": "Gd In", + "atom_sequences_plusplus": "Gd In 3.61 3.89 3.89 90 90 90", + "crystal_text_llm": "3.6 3.9 3.9\n90 90 90\nGd\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50", + "slices": "Gd In 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R-3\nPd (1a) [Zr]12[Pd@]34[Zr@@]56[Zr@@]72[Pd]2845[Zr@@]41[Zr@@]32[Zr]6[Pd@@]784\nPd (1b) [Pd]12[Zr@]34[Pd]5[Zr]672[Pd]2[Zr]891[Pd@@]14[Pd]4%1069[Pd@]67[Zr]754[Pd]3[Zr]31%10[Pd]8[Zr@]26[Pd]73\nPd (6f) [Pd]12[Zr]345[Pd@]67[Zr@]83[Zr]391[Pd]1%10%114[Zr]4%122[Zr]256[Pd]5%10%12[Zr]694[Pd]831[Zr]7%11256\nZr (6f) [Pd][Pd][Zr]1234[Pd][Pd@@]54[Pd]3[Pd]3[Pd]1[Zr@@]13[Pd]2[Pd]51", + "composition": "Pd8Zr6", + "cif_symmetrized": "data_Zr3Pd4\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 12.66\n_cell_length_b 12.66\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Zr3Pd4\n_chemical_formula_sum 'Zr18 Pd24'\n_cell_volume 777.66\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 18 0.04 0.22 0.22 1.0\n Pd Pd1 18 0.05 0.27 0.71 1.0\n Pd Pd2 3 0.0 0.0 0.0 1.0\n Pd Pd3 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zr3Pd4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 7.55\n_cell_length_c 7.55\n_cell_angle_alpha 114.09\n_cell_angle_beta 104.32\n_cell_angle_gamma 104.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Pd4\n_chemical_formula_sum 'Zr6 Pd8'\n_cell_volume 259.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.73 0.74 0.13 1.0\n Zr Zr1 1 0.6 0.87 0.61 1.0\n Zr Zr2 1 1.0 0.39 0.26 1.0\n Zr Zr3 1 0.27 0.26 0.87 1.0\n Zr Zr4 1 0.4 0.13 0.39 1.0\n Zr Zr5 1 0.0 0.61 0.74 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n Pd Pd7 1 0.5 0.0 0.0 1.0\n Pd Pd8 1 0.24 0.68 0.16 1.0\n Pd Pd9 1 0.08 0.84 0.52 1.0\n Pd Pd10 1 0.56 0.48 0.32 1.0\n Pd Pd11 1 0.76 0.32 0.84 1.0\n Pd Pd12 1 0.92 0.16 0.48 1.0\n Pd Pd13 1 0.44 0.52 0.68 1.0\n", + "zmatrix": "Zr\nZr 1 3.6\nZr 1 3.6 2 84\nZr 2 5.8 3 82 1 150\nZr 4 3.6 3 24 2 114\nZr 4 3.6 2 43 5 -121\nPd 5 2.8 3 93 6 90\nPd 7 2.8 5 64 3 33\nPd 1 2.8 2 53 7 56\nPd 2 2.8 6 46 9 46\nPd 2 2.7 3 28 5 -40\nPd 4 2.8 5 53 11 -83\nPd 5 2.8 3 46 12 -46\nPd 5 2.7 6 28 11 58", + "mbid": "mb-log-kvrh-07242", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd 5.6 7.55 7.55 114 104 104", + "crystal_text_llm": "5.6 7.5 7.5\n114 104 104\nZr\n0.73 0.74 0.13\nZr\n0.60 0.87 0.61\nZr\n1.00 0.39 0.26\nZr\n0.27 0.26 0.87\nZr\n0.40 0.13 0.39\nZr\n0.00 0.61 0.74\nPd\n0.00 0.00 0.00\nPd\n0.50 0.00 0.00\nPd\n0.24 0.68 0.16\nPd\n0.08 0.84 0.52\nPd\n0.56 0.48 0.32\nPd\n0.76 0.32 0.84\nPd\n0.92 0.16 0.48\nPd\n0.44 0.52 0.68", + "slices": "Zr Zr Zr Zr Zr Zr Pd Pd Pd Pd Pd Pd Pd Pd 0 13 o o - 0 10 o o o 0 8 o o o 0 8 + o o 0 3 o o - 0 7 o + o 0 12 o + o 0 11 o o - 0 6 + + o 0 9 + o o 1 8 o o o 1 9 o o o 1 9 + o o 1 4 o + o 1 7 o + + 1 11 o + o 1 10 o o o 1 13 o o o 1 12 o + o 1 6 + + + 2 7 o o o 2 11 o o - 2 9 + o o 2 5 + o o 2 10 o o o 2 10 + o o 2 6 + o o 2 12 o o o 2 8 + o o 2 13 + o o 3 12 - o o 3 6 o o + 3 8 o o + 3 11 - o o 3 11 o o o 3 9 o - o 3 7 o o + 3 13 o o o 3 10 o o + 4 6 o o o 4 9 o - o 4 10 o o o 4 13 o o o 4 12 - o o 4 12 o o o 4 7 o o o 4 8 o - o 4 11 o o o 5 10 - o o 5 13 - o o 5 13 o o o 5 11 - o o 5 9 o o o 5 6 o + + 5 12 - o o 5 7 o + + 5 8 o o + 6 7 - o o 6 7 o o o 7 9 o - - 7 8 o - o 7 10 o o o 7 13 o - - 7 11 o o - 7 12 o o o 8 11 - o - 8 9 o o o 8 10 o o o 9 10 - o o 9 12 - + o 10 13 o o o 11 13 o o o 11 12 o o o 12 13 + o o " + }, + { + "local_env": "Pmmn\nNa (2a) [Na]O[Na].[O][Na].[O].[O].[O].[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nO (2b) [Mn]O[Mn].[Na][Na].[Mn].[Mn]\nO (2b) [Na][Mn]O[Mn].[Na][Na].[Na]", + "composition": "Mn2Na2O4", + "cif_symmetrized": "data_NaMnO2\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 2.92\n_cell_length_b 4.85\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural NaMnO2\n_chemical_formula_sum 'Na2 Mn2 O4'\n_cell_volume 90.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.0 0.62 1.0\n Mn Mn1 2 0.0 0.0 0.13 1.0\n O O2 2 0.0 0.5 0.08 1.0\n O O3 2 0.0 0.5 0.67 1.0\n", + "cif_p1": "data_NaMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 4.85\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnO2\n_chemical_formula_sum 'Na2 Mn2 O4'\n_cell_volume 90.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.25 0.25 0.12 1.0\n Na Na5 1 0.75 0.75 0.88 1.0\n Mn Mn6 1 0.25 0.25 0.63 1.0\n Mn Mn7 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.42 1.0\n O O1 1 0.25 0.75 0.58 1.0\n O O2 1 0.75 0.25 0.83 1.0\n O O3 1 0.25 0.75 0.17 1.0\n", + "zmatrix": "Na\nNa 1 5.6\nMn 1 3.2 2 30\nMn 2 3.2 3 60 1 0\nO 3 2.0 1 48 4 -59\nO 4 2.0 2 48 3 59\nO 3 2.0 2 48 5 82\nO 4 2.0 1 48 6 -82", + "mbid": "mb-log-kvrh-07245", + "atom_sequences": "Na Na Mn Mn O O O O", + "atom_sequences_plusplus": "Na Na Mn Mn O O O O 2.92 4.85 6.41 90 90 90", + "crystal_text_llm": "2.9 4.9 6.4\n90 90 90\nNa\n0.25 0.25 0.12\nNa\n0.75 0.75 0.88\nMn\n0.25 0.25 0.63\nMn\n0.75 0.75 0.37\nO\n0.75 0.25 0.42\nO\n0.25 0.75 0.58\nO\n0.75 0.25 0.83\nO\n0.25 0.75 0.17", + "slices": "Na Na Mn Mn O O O O 0 6 - o - 0 6 o o - 0 4 - o o 0 4 o o o 0 7 o - o 0 7 o o o 1 5 o o o 1 5 + o o 1 7 o o + 1 7 + o + 1 6 o o o 1 6 o + o 2 4 - o o 2 4 o o o 2 6 - o o 2 6 o o o 2 5 o o o 2 5 o - o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 4 o + o 3 4 o o o " + }, + { + "local_env": "P2/c\nMo (2e) [O][Mo]([O])([O])([O])([O])[O]\nCo (2f) [O][Co]([O])([O])([O])([O])[O]\nO (4g) [Co]O[Mo].[Co]\nO (4g) [Co]O[Mo].[Mo]", + "composition": "Co2Mo2O8", + "cif_symmetrized": "data_CoMoO4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.69\n_cell_length_b 5.77\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural CoMoO4\n_chemical_formula_sum 'Co2 Mo2 O8'\n_cell_volume 135.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.5 0.34 0.25 1.0\n Mo Mo1 2 0.0 0.18 0.75 1.0\n O O2 4 0.22 0.11 0.07 1.0\n O O3 4 0.26 0.38 0.6 1.0\n", + "cif_p1": "data_CoMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.99\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoMoO4\n_chemical_formula_sum 'Co2 Mo2 O8'\n_cell_volume 135.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co8 1 0.5 0.25 0.66 1.0\n Co Co9 1 0.5 0.75 0.34 1.0\n Mo Mo10 1 0.0 0.25 0.18 1.0\n Mo Mo11 1 0.0 0.75 0.82 1.0\n O O0 1 0.74 0.4 0.38 1.0\n O O1 1 0.26 0.1 0.38 1.0\n O O2 1 0.26 0.6 0.62 1.0\n O O3 1 0.74 0.9 0.62 1.0\n O O4 1 0.78 0.93 0.11 1.0\n O O5 1 0.22 0.57 0.11 1.0\n O O6 1 0.22 0.07 0.89 1.0\n O O7 1 0.78 0.43 0.89 1.0\n", + "zmatrix": "Co\nCo 1 3.1\nMo 2 3.5 1 66\nMo 1 3.5 2 66 3 -87\nO 2 2.1 1 43 3 -99\nO 3 1.8 1 25 5 96\nO 4 1.8 1 27 2 10\nO 2 2.1 7 78 5 -87\nO 2 2.1 8 90 5 -95\nO 3 1.9 2 29 6 -147\nO 1 2.1 6 90 7 95\nO 1 2.1 8 55 5 118", + "mbid": "mb-log-kvrh-07255", + "atom_sequences": "Co Co Mo Mo O O O O O O O O", + "atom_sequences_plusplus": "Co Co Mo Mo O O O O O O O O 4.69 4.99 5.77 90 90 90", + "crystal_text_llm": "4.7 5.0 5.8\n90 90 90\nCo\n0.50 0.25 0.66\nCo\n0.50 0.75 0.34\nMo\n0.00 0.25 0.18\nMo\n0.00 0.75 0.82\nO\n0.74 0.40 0.38\nO\n0.26 0.10 0.38\nO\n0.26 0.60 0.62\nO\n0.74 0.90 0.62\nO\n0.78 0.93 0.11\nO\n0.22 0.57 0.11\nO\n0.22 0.07 0.89\nO\n0.78 0.43 0.89", + "slices": "Co Co Mo Mo O O O O O O O O 0 5 o o o 0 10 o o o 0 6 o o o 0 7 o - o 0 4 o o o 0 11 o o o 1 9 o o o 1 6 o o o 1 5 o + o 1 4 o o o 1 8 o o o 1 7 o o o 2 8 - - o 2 11 - o - 2 4 - o o 2 10 o o - 2 5 o o o 2 9 o o o 3 11 - o o 3 7 - o o 3 8 - o + 3 6 o o o 3 9 o o + 3 10 o + o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Te][Ni]12[Te][Ni]342([Te]1)[Te][Ni]4([Te]3)[Te]\nTe (2c) [Te]1[Ni][Ni]1.[Ni][Ni].[Ni][Ni]", + "composition": "Ni2Te2", + "cif_symmetrized": "data_NiTe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni2 Te2'\n_cell_volume 73.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni2 Te2'\n_cell_volume 73.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Te Te2 1 0.33 0.67 0.25 1.0\n Te Te3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.6\nTe 1 2.7 2 60\nTe 2 2.7 3 82 1 131", + "mbid": "mb-log-kvrh-07259", + "atom_sequences": "Ni Ni Te Te", + "atom_sequences_plusplus": "Ni Ni Te Te 4.02 4.02 5.27 90 90 120", + "crystal_text_llm": "4.0 4.0 5.3\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nTe\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", + "slices": "Ni Ni Te Te 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "P6/mmm\nPr (1a) [Zn]1234[Zn@]56[Zn@@]73[Zn]389[Zn@]%102[Zn@@]21[Zn]1%115[Pr]5%1243[Zn]34%13[Zn@@]%14%15[Zn@@]61[Zn]1%12%14[Zn@]2%11[Zn@]31[Zn@@]14[Zn@]8%10[Zn]251[Zn@@]79[Zn@@]%13%152\nZn (2c) [Zn]123[Zn]4567[Pr]89%102[Zn]2%11%121[Pr]1%1334[Zn]34%145[Zn]5%1568[Zn]6723[Zn]23%111[Zn]19%126[Zn]%105[Pr]%14%1531[Zn]%1342\nZn (3g) [Zn]1234[Pr]567[Pr]891[Zn]1%103[Zn]3%11%122[Zn]245[Pr]453[Zn]3%137[Zn]7%1468[Zn]69([Pr]1%114[Zn]5%13%146)[Zn]%10%12237", + "composition": "PrZn5", + "cif_symmetrized": "data_PrZn5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrZn5\n_chemical_formula_sum 'Pr1 Zn5'\n_cell_volume 108.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 3 0.0 0.5 0.5 1.0\n Zn Zn2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_PrZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrZn5\n_chemical_formula_sum 'Pr1 Zn5'\n_cell_volume 108.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.33 0.67 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.0 1.0\n Zn Zn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Pr\nZn 1 3.5\nZn 2 2.6 1 60\nZn 1 3.1 3 60 2 -122\nZn 4 2.6 1 73 3 122\nZn 3 2.6 4 54 5 32", + "mbid": "mb-log-kvrh-07268", + "atom_sequences": "Pr Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Pr Zn Zn Zn Zn Zn 5.42 5.42 4.28 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 120\nPr\n0.00 0.00 0.00\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50", + "slices": "Pr Zn Zn Zn Zn Zn 0 5 - - - 0 5 - - o 0 5 o o - 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 - o + 1 4 - o o 1 4 o + o 1 5 - o o 1 5 o o o 1 2 o o o 1 2 o o + 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 4 5 o - o " + }, + { + "local_env": "P6_3cm\nO (12d) [W]O[W]\nW (6c) [O][W]([O])([O])([O])([O])[O]\nO (6c) [W]O[W]", + "composition": "O18W6", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P6_3cm\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 7.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 185\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z'\n 8 'x, x-y, z+1/2'\n 9 'x-y, -y, z'\n 10 '-y, -x, z+1/2'\n 11 '-x, -x+y, z'\n 12 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 6 0.0 0.49 0.24 1.0\n O O1 12 0.21 0.43 0.75 1.0\n O O2 6 0.0 0.5 1.0 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 7.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W18 1 0.0 0.49 0.24 1.0\n W W19 1 0.49 0.0 0.24 1.0\n W W20 1 0.51 0.0 0.74 1.0\n W W21 1 0.49 0.49 0.74 1.0\n W W22 1 0.51 0.51 0.24 1.0\n W W23 1 0.0 0.51 0.74 1.0\n O O0 1 0.0 0.5 1.0 1.0\n O O1 1 0.0 0.5 0.5 1.0\n O O2 1 0.22 0.79 0.75 1.0\n O O3 1 0.21 0.78 0.25 1.0\n O O4 1 0.5 0.0 0.5 1.0\n O O5 1 0.22 0.43 0.25 1.0\n O O6 1 0.21 0.43 0.75 1.0\n O O7 1 0.5 0.0 1.0 1.0\n O O8 1 0.57 0.78 0.75 1.0\n O O9 1 0.57 0.79 0.25 1.0\n O O10 1 0.5 0.5 1.0 1.0\n O O11 1 0.5 0.5 0.5 1.0\n O O12 1 0.43 0.21 0.75 1.0\n O O13 1 0.43 0.22 0.25 1.0\n O O14 1 0.79 0.57 0.25 1.0\n O O15 1 0.78 0.57 0.75 1.0\n O O16 1 0.79 0.22 0.75 1.0\n O O17 1 0.78 0.21 0.25 1.0\n", + "zmatrix": "W\nW 1 6.3\nW 2 3.9 1 93\nW 3 3.8 2 88 1 -27\nW 2 3.8 1 33 4 -65\nW 4 3.8 1 47 5 172\nO 6 2.0 4 88 1 174\nO 6 1.9 1 0 7 180\nO 6 1.9 7 90 8 -132\nO 1 2.0 8 85 5 -74\nO 3 1.9 2 0 4 -123\nO 1 1.9 5 15 10 -167\nO 4 1.9 6 15 9 167\nO 3 2.0 11 173 4 57\nO 4 2.0 13 88 9 3\nO 5 1.9 12 88 10 3\nO 4 2.0 15 85 13 -90\nO 4 1.9 5 0 12 43\nO 4 1.9 3 15 14 -77\nO 2 1.9 5 15 18 77\nO 5 1.9 20 88 18 90\nO 4 2.0 19 88 17 85\nO 3 1.9 22 44 19 -176\nO 2 2.0 21 45 20 -176", + "mbid": "mb-log-kvrh-07273", + "atom_sequences": "W W W W W W O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W W W O O O O O O O O O O O O O O O O O O 7.51 7.51 7.74 90 90 120", + "crystal_text_llm": "7.5 7.5 7.7\n90 90 120\nW\n0.00 0.49 0.24\nW\n0.49 0.00 0.24\nW\n0.51 0.00 0.74\nW\n0.49 0.49 0.74\nW\n0.51 0.51 0.24\nW\n0.00 0.51 0.74\nO\n0.00 0.50 1.00\nO\n0.00 0.50 0.50\nO\n0.22 0.79 0.75\nO\n0.21 0.78 0.25\nO\n0.50 0.00 0.50\nO\n0.22 0.43 0.25\nO\n0.21 0.43 0.75\nO\n0.50 0.00 1.00\nO\n0.57 0.78 0.75\nO\n0.57 0.79 0.25\nO\n0.50 0.50 1.00\nO\n0.50 0.50 0.50\nO\n0.43 0.21 0.75\nO\n0.43 0.22 0.25\nO\n0.79 0.57 0.25\nO\n0.78 0.57 0.75\nO\n0.79 0.22 0.75\nO\n0.78 0.21 0.25", + "slices": "O O O O O O O O O W W W 0 9 o o o 0 9 - o o 1 9 o + o 1 10 o o o 2 10 o o o 2 10 - o o 3 9 o + o 3 11 o o o 4 10 o o o 4 11 o o o 5 11 o o o 5 11 - o o 6 11 o o + 6 10 o o o 7 11 o o + 7 9 o o o 8 10 o o o 8 9 o o o " + }, + { + "local_env": "I-42m\nTa (1a) [O]O[Ta](O[O])(O[O])O[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nRb (2d) [O]O[Rb].[O][O].[O][O].[O][O].[O].[O].[O].[O]\nO (4i) [O]O[Ta]\nO (4i) [O]O[Ta]", + "composition": "O8Rb3Ta", + "cif_symmetrized": "data_Rb3TaO8\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 7.19\n_cell_length_b 7.19\n_cell_length_c 8.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Rb3TaO8\n_chemical_formula_sum 'Rb6 Ta2 O16'\n_cell_volume 427.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.5 0.25 1.0\n Rb Rb1 2 0.0 0.0 0.5 1.0\n Ta Ta2 2 0.0 0.0 0.0 1.0\n O O3 8 0.13 0.13 0.82 1.0\n O O4 8 0.2 0.8 0.02 1.0\n", + "cif_p1": "data_Rb3TaO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.56\n_cell_length_b 6.56\n_cell_length_c 6.56\n_cell_angle_alpha 101.63\n_cell_angle_beta 113.53\n_cell_angle_gamma 113.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3TaO8\n_chemical_formula_sum 'Rb3 Ta1 O8'\n_cell_volume 213.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.0 0.5 0.5 1.0\n Rb Rb9 1 0.5 0.25 0.75 1.0\n Rb Rb10 1 0.5 0.75 0.25 1.0\n Ta Ta11 1 0.0 0.0 0.0 1.0\n O O0 1 0.59 0.81 0.81 1.0\n O O1 1 0.0 0.19 0.78 1.0\n O O2 1 0.0 0.78 0.19 1.0\n O O3 1 0.41 0.22 0.22 1.0\n O O4 1 0.27 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.95 1.0\n O O6 1 0.0 0.95 0.69 1.0\n O O7 1 0.73 0.05 0.05 1.0\n", + "zmatrix": "Rb\nRb 1 4.1\nRb 1 4.1 2 76\nTa 1 4.1 2 60 3 63\nO 1 3.0 3 54 2 56\nO 1 3.0 2 50 5 -127\nO 1 3.0 3 50 5 127\nO 4 2.1 2 50 3 49\nO 8 1.5 4 66 2 -54\nO 1 3.0 6 66 5 -87\nO 10 2.7 1 63 7 0\nO 8 3.2 4 116 9 180", + "mbid": "mb-log-kvrh-07275", + "atom_sequences": "Rb Rb Rb Ta O O O O O O O O", + "atom_sequences_plusplus": "Rb Rb Rb Ta O O O O O O O O 6.56 6.56 6.56 101 113 113", + "crystal_text_llm": "6.6 6.6 6.6\n101 113 113\nRb\n0.00 0.50 0.50\nRb\n0.50 0.25 0.75\nRb\n0.50 0.75 0.25\nTa\n0.00 0.00 0.00\nO\n0.59 0.81 0.81\nO\n0.00 0.19 0.78\nO\n0.00 0.78 0.19\nO\n0.41 0.22 0.22\nO\n0.27 0.31 0.31\nO\n0.00 0.69 0.95\nO\n0.00 0.95 0.69\nO\n0.73 0.05 0.05", + "slices": "Rb Rb Rb Ta O O O O O O O O 0 11 - o o 0 7 - o o 0 6 o o o 0 10 o o o 0 9 o o o 0 8 o o o 0 5 o o o 0 4 o o o 1 7 o o o 1 7 o o + 1 6 o - o 1 6 + o + 1 10 o - o 1 5 o o o 1 5 + o o 1 8 o o o 1 4 o o o 1 4 o - o 1 11 o o + 1 9 + o o 2 9 o o - 2 5 o o - 2 5 + + o 2 7 o + o 2 7 o o o 2 6 o o o 2 6 + o o 2 8 o o o 2 11 o + o 2 4 o o - 2 4 o o o 2 10 + o o 3 4 - - - 3 5 o o - 3 11 - o o 3 10 o - - 3 6 o - o 3 9 o - - 3 8 o o o 3 7 o o o 4 11 o + + 5 10 o - o 6 9 o o - 7 8 o o o " + }, + { + "local_env": "P6_3cm\nO (12d) [W]O[W]\nW (6c) [O][W]([O])([O])([O])([O])[O]\nO (6c) [W]O[W]", + "composition": "O18W6", + "cif_symmetrized": "data_WO3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.31\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 6 0.0 0.48 0.25 1.0\n O O1 12 0.21 0.43 0.75 1.0\n O O2 6 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.31\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W18 1 0.0 0.52 0.75 1.0\n W W19 1 0.0 0.48 0.25 1.0\n W W20 1 0.48 0.0 0.25 1.0\n W W21 1 0.48 0.48 0.75 1.0\n W W22 1 0.52 0.52 0.25 1.0\n W W23 1 0.52 0.0 0.75 1.0\n O O0 1 0.0 0.5 0.99 1.0\n O O1 1 0.0 0.5 0.49 1.0\n O O2 1 0.22 0.79 0.74 1.0\n O O3 1 0.21 0.78 0.24 1.0\n O O4 1 0.22 0.43 0.24 1.0\n O O5 1 0.21 0.43 0.74 1.0\n O O6 1 0.57 0.78 0.74 1.0\n O O7 1 0.57 0.79 0.24 1.0\n O O8 1 0.5 0.5 0.99 1.0\n O O9 1 0.5 0.5 0.49 1.0\n O O10 1 0.43 0.21 0.74 1.0\n O O11 1 0.43 0.22 0.24 1.0\n O O12 1 0.5 0.0 0.49 1.0\n O O13 1 0.79 0.57 0.24 1.0\n O O14 1 0.78 0.57 0.74 1.0\n O O15 1 0.5 0.0 0.99 1.0\n O O16 1 0.79 0.22 0.74 1.0\n O O17 1 0.78 0.21 0.24 1.0\n", + "zmatrix": "W\nW 1 3.9\nW 2 6.3 1 93\nW 1 3.8 3 40 2 -136\nW 3 3.8 2 33 4 -65\nW 4 3.8 3 47 5 -171\nO 1 1.9 4 88 2 174\nO 2 1.9 1 0 7 0\nO 1 1.9 8 91 7 131\nO 2 2.0 8 88 5 -74\nO 2 1.9 5 15 10 175\nO 4 1.9 1 15 9 -175\nO 4 2.0 12 88 9 -1\nO 5 1.9 11 88 10 -1\nO 4 1.9 13 88 12 -94\nO 5 1.9 4 0 13 43\nO 4 1.9 6 15 16 89\nO 3 1.9 5 15 16 91\nO 3 1.9 6 0 17 -43\nO 5 1.9 18 88 16 94\nO 4 2.0 17 88 16 -86\nO 6 1.9 17 88 15 30\nO 6 1.9 21 44 17 178\nO 3 2.0 20 45 18 178", + "mbid": "mb-log-kvrh-07298", + "atom_sequences": "W W W W W W O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "W W W W W W O O O O O O O O O O O O O O O O O O 7.52 7.52 7.71 90 90 120", + "crystal_text_llm": "7.5 7.5 7.7\n90 90 120\nW\n0.00 0.52 0.75\nW\n0.00 0.48 0.25\nW\n0.48 0.00 0.25\nW\n0.48 0.48 0.75\nW\n0.52 0.52 0.25\nW\n0.52 0.00 0.75\nO\n0.00 0.50 0.99\nO\n0.00 0.50 0.49\nO\n0.22 0.79 0.74\nO\n0.21 0.78 0.24\nO\n0.22 0.43 0.24\nO\n0.21 0.43 0.74\nO\n0.57 0.78 0.74\nO\n0.57 0.79 0.24\nO\n0.50 0.50 0.99\nO\n0.50 0.50 0.49\nO\n0.43 0.21 0.74\nO\n0.43 0.22 0.24\nO\n0.50 0.00 0.49\nO\n0.79 0.57 0.24\nO\n0.78 0.57 0.74\nO\n0.50 0.00 0.99\nO\n0.79 0.22 0.74\nO\n0.78 0.21 0.24", + "slices": "O O O O O O O O O W W W 0 9 o o o 0 9 - o o 1 9 o + o 1 10 o o o 2 9 o + o 2 11 o o - 3 10 o o o 3 11 o o - 4 11 o o o 4 11 - o o 5 11 o o o 5 10 o o o 6 10 o o o 6 10 - o o 7 11 o o o 7 9 o o o 8 10 o o o 8 9 o o o " + }, + { + "local_env": "P-1\nP (2i) [O]P(=O)([O])[O]\nFe (2i) [O][Fe]([O])([O])([O])[O]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe].[Fe]", + "composition": "Fe2O8P2", + "cif_symmetrized": "data_FePO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.24\n_cell_length_b 5.25\n_cell_length_c 6.39\n_cell_angle_alpha 86.32\n_cell_angle_beta 73.21\n_cell_angle_gamma 68.83\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe2 P2 O8'\n_cell_volume 156.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.26 0.2 0.71 1.0\n P P1 2 0.13 0.17 0.23 1.0\n O O2 2 0.05 0.92 0.22 1.0\n O O3 2 0.13 0.59 0.65 1.0\n O O4 2 0.27 0.26 0.0 1.0\n O O5 2 0.36 0.1 0.37 1.0\n", + "cif_p1": "data_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.25\n_cell_length_c 7.0\n_cell_angle_alpha 77.75\n_cell_angle_beta 60.93\n_cell_angle_gamma 68.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe2 P2 O8'\n_cell_volume 156.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.04 0.8 0.71 1.0\n Fe Fe1 1 0.96 0.2 0.29 1.0\n P P2 1 0.36 0.17 0.77 1.0\n P P3 1 0.64 0.83 0.23 1.0\n O O4 1 0.22 0.41 0.65 1.0\n O O5 1 0.28 0.9 0.37 1.0\n O O6 1 0.27 0.92 0.78 1.0\n O O7 1 0.27 0.26 1.0 1.0\n O O8 1 0.73 0.74 0.0 1.0\n O O9 1 0.73 0.08 0.22 1.0\n O O10 1 0.72 0.1 0.63 1.0\n O O11 1 0.78 0.59 0.35 1.0\n", + "zmatrix": "Fe\nFe 1 4.6\nP 1 3.1 2 47\nP 2 3.1 1 47 3 -180\nO 3 1.5 1 28 2 -63\nO 4 1.6 1 32 5 115\nO 1 1.9 6 92 5 111\nO 3 1.5 5 111 1 15\nO 4 1.5 6 108 2 91\nO 2 1.9 5 69 3 103\nO 3 1.6 2 32 5 -161\nO 4 1.5 2 28 6 86", + "mbid": "mb-log-kvrh-07301", + "atom_sequences": "Fe Fe P P O O O O O O O O", + "atom_sequences_plusplus": "Fe Fe P P O O O O O O O O 5.24 5.25 7.0 77 60 68", + "crystal_text_llm": "5.2 5.3 7.0\n77 60 68\nFe\n0.04 0.80 0.71\nFe\n0.96 0.20 0.29\nP\n0.36 0.17 0.77\nP\n0.64 0.83 0.23\nO\n0.22 0.41 0.65\nO\n0.28 0.90 0.37\nO\n0.27 0.92 0.78\nO\n0.27 0.26 1.00\nO\n0.73 0.74 0.00\nO\n0.73 0.08 0.22\nO\n0.72 0.10 0.63\nO\n0.78 0.59 0.35", + "slices": "Fe Fe P P O O O O O O O O 0 8 - o + 0 10 - + o 0 4 o o o 0 5 o o o 0 6 o o o 1 9 o o o 1 10 o o o 1 11 o o o 1 5 + - o 1 7 + o - 2 6 o - o 2 4 o o o 2 7 o o o 2 10 o o o 3 5 o o o 3 8 o o o 3 11 o o o 3 9 o + o " + }, + { + "local_env": "I-42d\nZn (2a) [Te][Zn]([Te])([Te])[Te]\nCd (2b) [Te][Cd]([Te])([Te])[Te]\nTe (4d) [Zn][Te][Zn].[Cd].[Cd]", + "composition": "Cd2Te4Zn2", + "cif_symmetrized": "data_ZnCdTe2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 12.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural ZnCdTe2\n_chemical_formula_sum 'Zn4 Cd4 Te8'\n_cell_volume 525.88\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.0 0.0 1.0\n Cd Cd1 4 0.0 0.0 0.5 1.0\n Te Te2 8 0.23 0.75 0.12 1.0\n", + "cif_p1": "data_ZnCdTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 7.82\n_cell_angle_alpha 114.29\n_cell_angle_beta 114.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdTe2\n_chemical_formula_sum 'Zn2 Cd2 Te4'\n_cell_volume 262.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.25 0.75 0.5 1.0\n Cd Cd2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.75 0.25 0.5 1.0\n Te Te4 1 0.35 0.38 0.25 1.0\n Te Te5 1 0.9 0.88 0.25 1.0\n Te Te6 1 0.62 0.1 0.75 1.0\n Te Te7 1 0.12 0.65 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 4.5\nCd 2 4.5 1 60\nCd 1 4.5 3 60 2 -71\nTe 1 2.7 2 33 4 -35\nTe 3 2.9 5 113 4 -59\nTe 4 2.9 5 108 1 -60\nTe 2 2.7 5 110 7 -32", + "mbid": "mb-log-kvrh-07306", + "atom_sequences": "Zn Zn Cd Cd Te Te Te Te", + "atom_sequences_plusplus": "Zn Zn Cd Cd Te Te Te Te 6.43 6.43 7.82 114 114 90", + "crystal_text_llm": "6.4 6.4 7.8\n114 114 90\nZn\n0.00 0.00 0.00\nZn\n0.25 0.75 0.50\nCd\n0.50 0.50 0.00\nCd\n0.75 0.25 0.50\nTe\n0.35 0.38 0.25\nTe\n0.90 0.88 0.25\nTe\n0.62 0.10 0.75\nTe\n0.12 0.65 0.75", + "slices": "Zn Zn Cd Cd Te Te Te Te 0 5 - - o 0 6 - o - 0 7 o - - 0 4 o o o 1 7 o o o 1 5 - o o 1 4 o o o 1 6 o + o 2 4 o o o 2 7 o o - 2 6 o o - 2 5 o o o 3 6 o o o 3 4 o o o 3 5 o - o 3 7 + o o " + }, + { + "local_env": "P4/nbm\nBa (2a) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nAg (4f) [O][Ag][O]\nHg (4h) [O][Hg][O]\nO (8m) [Ag]O[Hg]", + "composition": "Ag4Ba2Hg4O8", + "cif_symmetrized": "data_BaAg2(HgO2)2\n_symmetry_space_group_name_H-M P4/nbm\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 125\n_chemical_formula_structural BaAg2(HgO2)2\n_chemical_formula_sum 'Ba2 Ag4 Hg4 O8'\n_cell_volume 349.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y+1/2, -x+1/2, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y+1/2, x+1/2, -z'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Ag Ag1 4 0.25 0.25 0.5 1.0\n Hg Hg2 4 0.0 0.5 0.22 1.0\n O O3 8 0.21 0.29 0.79 1.0\n", + "cif_p1": "data_BaAg2(HgO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAg2(HgO2)2\n_chemical_formula_sum 'Ba2 Ag4 Hg4 O8'\n_cell_volume 349.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.25 0.25 0.0 1.0\n Ba Ba1 1 0.75 0.75 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Ag Ag3 1 0.0 0.5 0.5 1.0\n Ag Ag4 1 0.0 0.0 0.5 1.0\n Ag Ag5 1 0.5 0.5 0.5 1.0\n Hg Hg6 1 0.25 0.75 0.78 1.0\n Hg Hg7 1 0.25 0.75 0.22 1.0\n Hg Hg8 1 0.75 0.25 0.22 1.0\n Hg Hg9 1 0.75 0.25 0.78 1.0\n O O10 1 0.54 0.04 0.79 1.0\n O O11 1 0.46 0.96 0.21 1.0\n O O12 1 0.96 0.46 0.79 1.0\n O O13 1 0.04 0.54 0.21 1.0\n O O14 1 0.46 0.54 0.79 1.0\n O O15 1 0.96 0.04 0.21 1.0\n O O16 1 0.54 0.46 0.21 1.0\n O O17 1 0.04 0.96 0.79 1.0\n", + "zmatrix": "Ba\nBa 1 4.9\nAg 1 4.3 2 90\nAg 1 4.3 3 69 2 -90\nAg 3 3.5 4 45 1 -90\nAg 3 3.5 4 45 2 36\nHg 4 3.2 6 57 3 131\nHg 4 3.2 6 57 1 -67\nHg 3 3.2 6 57 1 67\nHg 6 3.2 3 57 9 -98\nO 10 2.0 3 41 6 122\nO 8 2.0 2 49 6 105\nO 10 2.0 6 91 11 -176\nO 8 2.0 4 41 1 42\nO 7 2.0 6 41 10 0\nO 9 2.0 3 91 10 92\nO 9 2.0 6 41 8 0\nO 7 2.0 4 91 15 -176", + "mbid": "mb-log-kvrh-07318", + "atom_sequences": "Ba Ba Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 6.98 6.98 7.16 90 90 90", + "crystal_text_llm": "7.0 7.0 7.2\n90 90 90\nBa\n0.25 0.25 0.00\nBa\n0.75 0.75 0.00\nAg\n0.50 0.00 0.50\nAg\n0.00 0.50 0.50\nAg\n0.00 0.00 0.50\nAg\n0.50 0.50 0.50\nHg\n0.25 0.75 0.78\nHg\n0.25 0.75 0.22\nHg\n0.75 0.25 0.22\nHg\n0.75 0.25 0.78\nO\n0.54 0.04 0.79\nO\n0.46 0.96 0.21\nO\n0.96 0.46 0.79\nO\n0.04 0.54 0.21\nO\n0.46 0.54 0.79\nO\n0.96 0.04 0.21\nO\n0.54 0.46 0.21\nO\n0.04 0.96 0.79", + "slices": "Ba Ba Ag Ag Ag Ag Hg Hg Hg Hg O O O O O O O O 0 17 o - - 0 15 - o o 0 12 - o - 0 13 o o o 0 10 o o - 0 11 o - o 0 14 o o - 0 16 o o o 1 14 o o - 1 16 o o o 1 10 o + - 1 11 o o o 1 12 o o - 1 13 + o o 1 17 + o - 1 15 o + o 2 11 o - o 2 10 o o o 3 12 - o o 3 13 o o o 4 15 - o o 4 17 o - o 5 14 o o o 5 16 o o o 6 17 o o o 6 14 o o o 7 13 o o o 7 11 o o o 8 16 o o o 8 15 o o o 9 10 o o o 9 12 o o o " + }, + { + "local_env": "Pnma\nB (4c) [Fe@]123[Fe@@]45[Fe@@]61[Fe]173[Fe]3824[B@@]24[Fe]9%1056[B@@]32[B@]7%10[Fe]1849\nFe (4c) [Fe]12[B@@]34[Fe]567[B@@]82[B@@]29[B@]%107[Fe@]71[B@@]35[B@@]67[Fe@]13[Fe@@]54[Fe]482[B@]15[Fe]9%1034", + "composition": "B4Fe4", + "cif_symmetrized": "data_FeB\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.41\n_cell_length_b 2.95\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 63.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.18 0.25 0.12 1.0\n B B1 4 0.03 0.25 0.62 1.0\n", + "cif_p1": "data_FeB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 4.0\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 63.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.25 0.38 0.68 1.0\n Fe Fe5 1 0.75 0.62 0.32 1.0\n Fe Fe6 1 0.75 0.88 0.82 1.0\n Fe Fe7 1 0.25 0.12 0.18 1.0\n B B0 1 0.25 0.88 0.53 1.0\n B B1 1 0.75 0.12 0.47 1.0\n B B2 1 0.75 0.38 0.97 1.0\n B B3 1 0.25 0.62 0.03 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nFe 1 2.6 2 68\nFe 2 2.6 1 68 3 180\nB 2 2.1 3 47 1 68\nB 1 2.1 4 47 2 -68\nB 3 2.1 1 53 6 -77\nB 4 2.1 2 53 5 77", + "mbid": "mb-log-kvrh-07320", + "atom_sequences": "Fe Fe Fe Fe B B B B", + "atom_sequences_plusplus": "Fe Fe Fe Fe B B B B 2.95 4.0 5.41 90 90 90", + "crystal_text_llm": "2.9 4.0 5.4\n90 90 90\nFe\n0.25 0.38 0.68\nFe\n0.75 0.62 0.32\nFe\n0.75 0.88 0.82\nFe\n0.25 0.12 0.18\nB\n0.25 0.88 0.53\nB\n0.75 0.12 0.47\nB\n0.75 0.38 0.97\nB\n0.25 0.62 0.03", + "slices": "Fe Fe Fe Fe B B B B 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 6 o o o 2 6 o + o 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - o - 3 6 o o - 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "P3m1\nCa (1a) [H].[Si].[Si].[Si].[CaH2]\nSi (1b) [Al][Si]([Ca])([Ca])([Ca])([Al])[Al]\nH (1c) [Ca][AlH]([Ca])[Ca]\nAl (1c) [Si][AlH]([Si])[Si]", + "composition": "AlCaHSi", + "cif_symmetrized": "data_CaAlSiH\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural CaAlSiH\n_chemical_formula_sum 'Ca1 Al1 Si1 H1'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.43 1.0\n H H3 1 0.67 0.33 0.92 1.0\n", + "cif_p1": "data_CaAlSiH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSiH\n_chemical_formula_sum 'Ca1 Al1 Si1 H1'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.43 1.0\n H H3 1 0.67 0.33 0.92 1.0\n", + "zmatrix": "Ca\nAl 1 3.5\nSi 2 2.4 1 61\nH 2 1.8 3 102 1 -137", + "mbid": "mb-log-kvrh-07322", + "atom_sequences": "Ca Al Si H", + "atom_sequences_plusplus": "Ca Al Si H 4.14 4.14 4.7 90 90 120", + "crystal_text_llm": "4.1 4.1 4.7\n90 90 120\nCa\n0.00 0.00 0.00\nAl\n0.67 0.33 0.54\nSi\n0.33 0.67 0.43\nH\n0.67 0.33 0.92", + "slices": "Ca Al Si H 0 3 - o - 0 3 - - - 0 3 o o - 1 3 o o o 1 2 + o o 1 2 o o o 1 2 o - o " + }, + { + "local_env": "C2/m\nU (1d) [O][U]([O])([O])([O])([O])[O]\nO (2i) O1[Sb]O[Sb]2O[Sb](O[U]1)O2\nO (2i) O=[U]\nSb (2i) [O][Sb]([O])[O].[O]\nO (2i) [U]1O[Sb]2O[U](O1)O2", + "composition": "O6Sb2U", + "cif_symmetrized": "data_U(SbO3)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.73\n_cell_length_b 4.01\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural U(SbO3)2\n_chemical_formula_sum 'U2 Sb4 O12'\n_cell_volume 286.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.5 0.5 1.0\n Sb Sb1 4 0.19 0.0 0.25 1.0\n O O2 4 0.07 0.0 0.38 1.0\n O O3 4 0.09 0.5 0.83 1.0\n O O4 4 0.2 0.5 0.41 1.0\n", + "cif_p1": "data_U(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 5.37\n_cell_length_c 7.15\n_cell_angle_alpha 104.28\n_cell_angle_beta 106.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(SbO3)2\n_chemical_formula_sum 'U1 Sb2 O6'\n_cell_volume 143.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U8 1 0.5 0.5 0.0 1.0\n Sb Sb6 1 0.81 0.75 0.62 1.0\n Sb Sb7 1 0.19 0.25 0.38 1.0\n O O0 1 0.41 0.17 0.83 1.0\n O O1 1 0.59 0.83 0.17 1.0\n O O2 1 0.7 0.41 0.39 1.0\n O O3 1 0.07 0.38 0.13 1.0\n O O4 1 0.93 0.62 0.87 1.0\n O O5 1 0.3 0.59 0.61 1.0\n", + "zmatrix": "U\nSb 1 4.1\nSb 2 3.4 1 60\nO 3 3.2 2 79 1 163\nO 1 1.8 2 48 3 137\nO 2 2.1 3 37 1 -46\nO 3 2.0 1 32 6 162\nO 2 2.0 4 43 6 -133\nO 3 2.1 2 37 6 -180", + "mbid": "mb-log-kvrh-07325", + "atom_sequences": "U Sb Sb O O O O O O", + "atom_sequences_plusplus": "U Sb Sb O O O O O O 4.01 5.37 7.15 104 106 90", + "crystal_text_llm": "4.0 5.4 7.2\n104 106 90\nU\n0.50 0.50 0.00\nSb\n0.81 0.75 0.62\nSb\n0.19 0.25 0.38\nO\n0.41 0.17 0.83\nO\n0.59 0.83 0.17\nO\n0.70 0.41 0.39\nO\n0.07 0.38 0.13\nO\n0.93 0.62 0.87\nO\n0.30 0.59 0.61", + "slices": "U Sb Sb O O O O O O 0 3 o o - 0 4 o o o 0 6 + o o 0 6 o o o 0 7 o o - 0 7 - o - 1 5 o o o 1 8 o o o 1 8 + o o 1 7 o o o 2 6 o o o 2 5 - o o 2 5 o o o 2 8 o o o 5 8 o o o 5 8 + o o 6 7 - o - " + }, + { + "local_env": "P-3m1\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", + "composition": "H2MnO2", + "cif_symmetrized": "data_Mn(HO)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mn(HO)2\n_chemical_formula_sum 'Mn1 H2 O2'\n_cell_volume 46.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n H H1 2 0.33 0.67 0.44 1.0\n O O2 2 0.33 0.67 0.23 1.0\n", + "cif_p1": "data_Mn(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(HO)2\n_chemical_formula_sum 'Mn1 H2 O2'\n_cell_volume 46.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.56 1.0\n H H1 1 0.33 0.67 0.44 1.0\n O O2 1 0.33 0.67 0.23 1.0\n O O3 1 0.67 0.33 0.77 1.0\n", + "zmatrix": "Mn\nH 1 3.3\nH 2 2.0 1 59\nO 3 1.0 1 43 2 124\nO 2 1.0 3 107 4 180", + "mbid": "mb-log-kvrh-07326", + "atom_sequences": "Mn H H O O", + "atom_sequences_plusplus": "Mn H H O O 3.37 3.37 4.73 90 90 120", + "crystal_text_llm": "3.4 3.4 4.7\n90 90 119\nMn\n0.00 0.00 0.00\nH\n0.67 0.33 0.56\nH\n0.33 0.67 0.44\nO\n0.33 0.67 0.23\nO\n0.67 0.33 0.77", + "slices": "Mn H H O O 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - - - 0 4 o o - 1 4 o o o 2 3 o o o " + }, + { + "local_env": "Cm\nAg (1a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3.[Ag]\nAg (1a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3.[Ag].[Ag]\nAg (1a) [Ag][S@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2.[Ag].[Ag]\nAg (1a) [Ag][S@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2.[Ag].[Ag]\nS (1a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34\nS (1a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34", + "composition": "Ag4S2", + "cif_symmetrized": "data_Ag2S\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 4.78\n_cell_length_b 7.06\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag8 S4'\n_cell_volume 256.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.0 0.11 0.44 1.0\n Ag Ag1 4 0.0 0.49 0.19 1.0\n S S2 4 0.0 0.28 0.94 1.0\n", + "cif_p1": "data_Ag2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.97\n_cell_angle_alpha 107.52\n_cell_angle_beta 107.24\n_cell_angle_gamma 111.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 128.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.03 0.59 0.31 1.0\n Ag Ag1 1 0.54 0.08 0.81 1.0\n Ag Ag2 1 0.4 0.73 0.06 1.0\n Ag Ag3 1 0.69 0.44 0.57 1.0\n S S4 1 0.08 0.05 0.56 1.0\n S S5 1 0.01 0.12 0.06 1.0\n", + "zmatrix": "Ag\nAg 1 5.8\nAg 1 3.1 2 123\nAg 2 3.1 1 30 3 18\nS 2 2.4 4 52 1 18\nS 1 2.4 3 52 4 -77", + "mbid": "mb-log-kvrh-07331", + "atom_sequences": "Ag Ag Ag Ag S S", + "atom_sequences_plusplus": "Ag Ag Ag Ag S S 4.26 4.26 8.97 107 107 111", + "crystal_text_llm": "4.3 4.3 9.0\n107 107 111\nAg\n0.03 0.59 0.31\nAg\n0.54 0.08 0.81\nAg\n0.40 0.73 0.06\nAg\n0.69 0.44 0.57\nS\n0.08 0.05 0.56\nS\n0.01 0.12 0.06", + "slices": "Ag Ag Ag Ag S S 0 4 o + o 0 5 o o o 0 2 o o o 0 2 - - o 0 3 o + o 0 3 - o o 1 4 o o o 1 5 + o + 1 2 + o + 1 2 o - + 1 3 o o o 1 3 - - o 2 5 o o o 2 5 o + o 2 5 + + o 3 4 o o o 3 4 + o o 3 4 + + o " + }, + { + "local_env": "I4/mmm\nCu (1a) F[Cu](F)(F)(F)(F)F\nF (2c) F[Cu]([K])[K].[K][Cu][K]\nF (2e) F[Cu].[K]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]", + "composition": "CuF4K2", + "cif_symmetrized": "data_K2CuF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 13.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural K2CuF4\n_chemical_formula_sum 'K4 Cu2 F8'\n_cell_volume 222.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.36 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.15 1.0\n F F3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_K2CuF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 7.13\n_cell_angle_alpha 106.85\n_cell_angle_beta 106.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuF4\n_chemical_formula_sum 'K2 Cu1 F4'\n_cell_volume 111.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.36 0.36 0.71 1.0\n K K5 1 0.64 0.64 0.29 1.0\n Cu Cu6 1 0.0 0.0 0.0 1.0\n F F0 1 0.15 0.15 0.31 1.0\n F F1 1 0.5 0.0 0.0 1.0\n F F2 1 0.85 0.85 0.69 1.0\n F F3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "K\nK 1 4.0\nCu 2 3.5 1 76\nF 3 2.0 1 0 2 177\nF 3 2.1 2 53 4 -118\nF 2 2.6 1 46 4 -180\nF 3 2.1 2 53 4 118", + "mbid": "mb-log-kvrh-07344", + "atom_sequences": "K K Cu F F F F", + "atom_sequences_plusplus": "K K Cu F F F F 4.14 4.14 7.13 106 106 90", + "crystal_text_llm": "4.1 4.1 7.1\n106 106 89\nK\n0.36 0.36 0.71\nK\n0.64 0.64 0.29\nCu\n0.00 0.00 0.00\nF\n0.15 0.15 0.31\nF\n0.50 0.00 0.00\nF\n0.85 0.85 0.69\nF\n0.00 0.50 0.00", + "slices": "K K Cu F F F F 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 6 o o + 0 6 + o + 0 4 o o + 0 4 o + + 1 4 o o o 1 4 o + o 1 6 o o o 1 6 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 5 o o o 2 5 - - - 2 6 o o o 2 6 o - o 2 4 - o o 2 4 o o o 2 3 o o o " + }, + { + "local_env": "Pnma\nO (4c) O=[P]\nO (4c) O=[P]\nP (4c) [O]P(=O)([O])[O]\nP (4c) [O]P(=O)([O])[O]\nO (4c) [P]O[P]\nO (8d) [P]O[P]", + "composition": "O20P8", + "cif_symmetrized": "data_P2O5\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 9.65\n_cell_length_b 4.94\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P8 O20'\n_cell_volume 352.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 4 0.11 0.75 0.85 1.0\n P P1 4 0.25 0.25 0.71 1.0\n O O2 8 0.15 0.5 0.72 1.0\n O O3 4 0.04 0.25 0.1 1.0\n O O4 4 0.13 0.75 0.34 1.0\n O O5 4 0.22 0.75 0.0 1.0\n", + "cif_p1": "data_P2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 7.39\n_cell_length_c 9.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P8 O20'\n_cell_volume 352.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P20 1 0.25 0.71 0.25 1.0\n P P21 1 0.75 0.29 0.75 1.0\n P P22 1 0.75 0.21 0.25 1.0\n P P23 1 0.25 0.79 0.75 1.0\n P P24 1 0.25 0.35 0.39 1.0\n P P25 1 0.75 0.65 0.61 1.0\n P P26 1 0.75 0.85 0.11 1.0\n P P27 1 0.25 0.15 0.89 1.0\n O O0 1 0.25 0.5 0.28 1.0\n O O1 1 0.75 0.5 0.72 1.0\n O O2 1 0.75 0.0 0.22 1.0\n O O3 1 0.25 1.0 0.78 1.0\n O O4 1 0.25 0.84 0.37 1.0\n O O5 1 0.75 0.16 0.63 1.0\n O O6 1 0.75 0.34 0.13 1.0\n O O7 1 0.25 0.66 0.87 1.0\n O O8 1 0.25 0.4 0.54 1.0\n O O9 1 0.75 0.6 0.46 1.0\n O O10 1 0.75 0.9 0.96 1.0\n O O11 1 0.25 0.1 0.04 1.0\n O O12 1 1.0 0.72 0.15 1.0\n O O13 1 0.5 0.28 0.85 1.0\n O O14 1 0.0 0.22 0.35 1.0\n O O15 1 0.5 0.78 0.65 1.0\n O O16 1 0.0 0.28 0.85 1.0\n O O17 1 0.5 0.72 0.15 1.0\n O O18 1 1.0 0.78 0.65 1.0\n O O19 1 0.5 0.22 0.35 1.0\n", + "zmatrix": "P\nP 1 6.3\nP 1 4.4 2 50\nP 2 4.4 1 50 3 -180\nP 3 3.0 1 43 2 51\nP 4 3.0 2 43 5 -75\nP 1 3.0 3 80 6 90\nP 2 3.0 4 80 5 -90\nO 5 1.6 1 18 3 -55\nO 6 1.6 2 18 4 55\nO 3 1.6 5 114 9 -132\nO 4 1.6 6 114 10 132\nO 1 1.5 9 120 7 -116\nO 2 1.5 10 120 8 116\nO 3 1.5 11 120 9 -88\nO 4 1.5 12 120 10 88\nO 5 1.5 9 119 10 39\nO 6 1.5 10 119 17 -55\nO 12 3.1 16 67 4 -120\nO 11 3.1 15 67 3 120\nO 7 1.6 15 53 18 75\nO 8 1.6 2 19 10 -39\nO 5 1.6 9 103 17 127\nO 6 1.6 4 19 12 -39\nO 8 1.6 22 101 16 24\nO 7 1.6 1 19 9 39\nO 6 1.6 24 101 10 -107\nO 5 1.6 3 19 11 39", + "mbid": "mb-log-kvrh-07352", + "atom_sequences": "P P P P P P P P O O O O O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "P P P P P P P P O O O O O O O O O O O O O O O O O O O O 4.94 7.39 9.65 90 90 90", + "crystal_text_llm": "4.9 7.4 9.7\n90 90 90\nP\n0.25 0.71 0.25\nP\n0.75 0.29 0.75\nP\n0.75 0.21 0.25\nP\n0.25 0.79 0.75\nP\n0.25 0.35 0.39\nP\n0.75 0.65 0.61\nP\n0.75 0.85 0.11\nP\n0.25 0.15 0.89\nO\n0.25 0.50 0.28\nO\n0.75 0.50 0.72\nO\n0.75 0.00 0.22\nO\n0.25 1.00 0.78\nO\n0.25 0.84 0.37\nO\n0.75 0.16 0.63\nO\n0.75 0.34 0.13\nO\n0.25 0.66 0.87\nO\n0.25 0.40 0.54\nO\n0.75 0.60 0.46\nO\n0.75 0.90 0.96\nO\n0.25 0.10 0.04\nO\n1.00 0.72 0.15\nO\n0.50 0.28 0.85\nO\n0.00 0.22 0.35\nO\n0.50 0.78 0.65\nO\n0.00 0.28 0.85\nO\n0.50 0.72 0.15\nO\n1.00 0.78 0.65\nO\n0.50 0.22 0.35", + "slices": "P P P P P P P P O O O O O O O O O O O O O O O O O O O O 0 20 - o o 0 8 o o o 0 25 o o o 0 12 o o o 1 21 o o o 1 13 o o o 1 24 + o o 1 9 o o o 2 27 o o o 2 10 o o o 2 14 o o o 2 22 + o o 3 26 - o o 3 23 o o o 3 15 o o o 3 11 o o o 4 22 o o o 4 27 o o o 4 8 o o o 4 16 o o o 5 23 o o o 5 17 o o o 5 9 o o o 5 26 o o o 6 25 o o o 6 20 o o o 6 18 o o - 6 10 o + o 7 24 o o o 7 11 o - o 7 19 o o + 7 21 o o o " + }, + { + "local_env": "I-42m\nSb (1a) [S][Sb]([S])[S].[S]\nLi (1b) [Li][S].[S].[S].[S]\nLi (2d) [Li][S].[S].[S].[S]\nS (4i) [Li]S([Sb])([Li])[Li]", + "composition": "Li3S4Sb", + "cif_symmetrized": "data_Li3SbS4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 11.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li6 Sb2 S8'\n_cell_volume 357.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Sb Sb2 2 0.0 0.0 0.0 1.0\n S S3 8 0.24 0.24 0.12 1.0\n", + "cif_p1": "data_Li3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 6.86\n_cell_angle_alpha 65.58\n_cell_angle_beta 65.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li3 Sb1 S4'\n_cell_volume 178.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Li Li2 1 0.25 0.75 0.5 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n S S4 1 0.63 0.12 0.25 1.0\n S S5 1 0.12 0.63 0.25 1.0\n S S6 1 0.37 0.37 0.75 1.0\n S S7 1 0.88 0.88 0.75 1.0\n", + "zmatrix": "Li\nLi 1 4.0\nLi 1 4.0 2 61\nSb 1 4.0 2 120 3 -110\nS 2 2.4 1 37 4 37\nS 3 2.4 1 37 5 -128\nS 2 2.4 3 35 5 -122\nS 7 4.2 2 88 3 -87", + "mbid": "mb-log-kvrh-07378", + "atom_sequences": "Li Li Li Sb S S S S", + "atom_sequences_plusplus": "Li Li Li Sb S S S S 5.67 5.67 6.86 65 65 90", + "crystal_text_llm": "5.7 5.7 6.9\n65 65 90\nLi\n0.50 0.50 0.00\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nSb\n0.00 0.00 0.00\nS\n0.63 0.12 0.25\nS\n0.12 0.63 0.25\nS\n0.37 0.37 0.75\nS\n0.88 0.88 0.75", + "slices": "Li Li Li Sb S S S S 0 6 o o - 0 5 o o o 0 4 o o o 0 7 o o - 1 4 o o o 1 6 o o o 1 7 o - o 1 5 + o o 2 5 o o o 2 7 - o o 2 6 o o o 2 4 o + o 3 7 - - - 3 4 - o o 3 5 o - o 3 6 o o - " + }, + { + "local_env": "P4/nmm\nCu (2a) [Mg]1[Cu]234[Mg][Cu@]56[As]3[Cu]3784[Cu]41([As]23)[Mg][Cu@]([As]74)([As]58)[Mg]6\nMg (2c) [As][Mg][Cu]123[As][Cu@@]43[Cu@]3([Cu@]2([As]1)[As]3)[As]4\nAs (2c) [Mg]1[Cu]234[Cu]51[Mg][Cu]165[As]3[Cu]41([Mg]2)[Mg]6.[Mg]", + "composition": "As2Cu2Mg2", + "cif_symmetrized": "data_MgCuAs\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural MgCuAs\n_chemical_formula_sum 'Mg2 Cu2 As2'\n_cell_volume 100.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.5 0.32 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n As As2 2 0.0 0.5 0.75 1.0\n", + "cif_p1": "data_MgCuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCuAs\n_chemical_formula_sum 'Mg2 Cu2 As2'\n_cell_volume 100.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.75 0.32 1.0\n Mg Mg1 1 0.25 0.25 0.68 1.0\n Cu Cu2 1 0.25 0.75 0.0 1.0\n Cu Cu3 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.75 1.0\n As As5 1 0.25 0.25 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.6\nCu 1 2.8 2 93\nCu 3 2.8 1 60 2 -92\nAs 1 2.7 2 51 3 150\nAs 3 2.6 4 57 2 -23", + "mbid": "mb-log-kvrh-07379", + "atom_sequences": "Mg Mg Cu Cu As As", + "atom_sequences_plusplus": "Mg Mg Cu Cu As As 4.0 4.0 6.31 90 90 90", + "crystal_text_llm": "4.0 4.0 6.3\n90 90 90\nMg\n0.75 0.75 0.32\nMg\n0.25 0.25 0.68\nCu\n0.25 0.75 0.00\nCu\n0.75 0.25 0.00\nAs\n0.75 0.75 0.75\nAs\n0.25 0.25 0.25", + "slices": "Mg Mg Cu Cu As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o - 2 4 o o - 2 5 o o o 2 5 o + o 3 5 o o o 3 5 + o o 3 4 o - - 3 4 o o - " + }, + { + "local_env": "P6_3/mmc\nYb (2c) [Yb]1234[Yb]567[Yb]82[Yb]29[Yb]%10%111[Yb]1%1246[Yb]467[Yb]89[Yb]7%126[Yb]2%101[Yb]1%11[Yb]35[Yb]471", + "composition": "Yb2", + "cif_symmetrized": "data_Yb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb2\n_cell_volume 81.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb2\n_cell_volume 81.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.33 0.67 0.25 1.0\n Yb Yb1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Yb\nYb 1 3.9", + "mbid": "mb-log-kvrh-07387", + "atom_sequences": "Yb Yb", + "atom_sequences_plusplus": "Yb Yb 3.85 3.85 6.38 90 90 120", + "crystal_text_llm": "3.9 3.9 6.4\n90 90 120\nYb\n0.33 0.67 0.25\nYb\n0.67 0.33 0.75", + "slices": "Yb Yb 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P2/c\nFe (2e) F[Fe](F)(F)(F)(F)F\nLi (2f) [Li]F.[F].[F].[F].[F].[F]\nF (4g) F[Fe]F.F[Fe].[Li]\nF (4g) [Li][Li].F[Fe]", + "composition": "F8Fe2Li2", + "cif_symmetrized": "data_LiFeF4\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 4.71\n_cell_length_b 5.69\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 135.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.36 0.25 1.0\n Fe Fe1 2 0.0 0.17 0.75 1.0\n F F2 4 0.22 0.11 0.43 1.0\n F F3 4 0.26 0.38 0.91 1.0\n", + "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 5.69\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 135.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.64 0.75 1.0\n Li Li1 1 0.5 0.36 0.25 1.0\n Fe Fe2 1 0.0 0.17 0.75 1.0\n Fe Fe3 1 0.0 0.83 0.25 1.0\n F F4 1 0.22 0.89 0.93 1.0\n F F5 1 0.22 0.11 0.43 1.0\n F F6 1 0.26 0.38 0.91 1.0\n F F7 1 0.26 0.62 0.41 1.0\n F F8 1 0.74 0.38 0.59 1.0\n F F9 1 0.74 0.62 0.09 1.0\n F F10 1 0.78 0.89 0.57 1.0\n F F11 1 0.78 0.11 0.07 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nFe 1 3.6 2 68\nFe 1 3.6 2 66 3 -88\nF 1 2.2 4 73 3 -98\nF 3 2.0 2 28 1 -162\nF 3 1.9 1 26 6 139\nF 4 1.9 1 25 2 13\nF 2 2.0 1 43 8 -180\nF 2 2.1 8 86 9 -91\nF 1 2.2 10 53 9 119\nF 2 2.2 10 88 9 -94", + "mbid": "mb-log-kvrh-07399", + "atom_sequences": "Li Li Fe Fe F F F F F F F F", + "atom_sequences_plusplus": "Li Li Fe Fe F F F F F F F F 4.71 5.69 5.07 90 92 90", + "crystal_text_llm": "4.7 5.7 5.1\n90 92 90\nLi\n0.50 0.64 0.75\nLi\n0.50 0.36 0.25\nFe\n0.00 0.17 0.75\nFe\n0.00 0.83 0.25\nF\n0.22 0.89 0.93\nF\n0.22 0.11 0.43\nF\n0.26 0.38 0.91\nF\n0.26 0.62 0.41\nF\n0.74 0.38 0.59\nF\n0.74 0.62 0.09\nF\n0.78 0.89 0.57\nF\n0.78 0.11 0.07", + "slices": "Li Li Fe Fe F F F F F F F F 0 7 o o o 0 6 o o o 0 4 o o o 0 8 o o o 0 9 o o + 0 10 o o o 1 5 o o o 1 6 o o - 1 7 o o o 1 11 o o o 1 9 o o o 1 8 o o o 2 10 - - o 2 11 - o + 2 8 - o o 2 5 o o o 2 4 o - o 2 6 o o o 3 9 - o o 3 11 - + o 3 10 - o o 3 7 o o o 3 4 o o - 3 5 o + o " + }, + { + "local_env": "P6_3mc\nO (2a) [Pt]O[Pt].[Pt]\nPt (2b) [O][Pt]([O])([O])([O])([O])[O]\nO (2b) [Pt]O[Pt].[Pt]", + "composition": "O4Pt2", + "cif_symmetrized": "data_PtO2\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 81.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 2 0.33 0.67 0.0 1.0\n O O1 2 0.0 0.0 0.1 1.0\n O O2 2 0.33 0.67 0.4 1.0\n", + "cif_p1": "data_PtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 81.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt4 1 0.67 0.33 0.5 1.0\n Pt Pt5 1 0.33 0.67 0.0 1.0\n O O0 1 0.0 0.0 0.1 1.0\n O O1 1 0.0 0.0 0.6 1.0\n O O2 1 0.33 0.67 0.4 1.0\n O O3 1 0.67 0.33 0.9 1.0\n", + "zmatrix": "Pt\nPt 1 5.1\nO 2 2.1 1 54\nO 1 2.1 3 92 2 128\nO 1 2.1 4 80 3 51\nO 4 3.4 1 85 5 -129", + "mbid": "mb-log-kvrh-07408", + "atom_sequences": "Pt Pt O O O O", + "atom_sequences_plusplus": "Pt Pt O O O O 3.16 3.16 9.44 90 90 120", + "crystal_text_llm": "3.2 3.2 9.4\n90 90 119\nPt\n0.67 0.33 0.50\nPt\n0.33 0.67 0.00\nO\n0.00 0.00 0.10\nO\n0.00 0.00 0.60\nO\n0.33 0.67 0.40\nO\n0.67 0.33 0.90", + "slices": "Pt Pt O O O O 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 o - o 0 4 + o o 1 5 - o - 1 5 o o - 1 5 o + - 1 2 o + o 1 2 o o o 1 2 + + o " + }, + { + "local_env": "R-3m\nDy (1a) [Dy]1234[Dy]567[Dy]891[Dy]1%1045[Dy]45%11[Dy@@]%122[Dy@]23[Dy@@]37[Dy@]76[Dy@@]8([Dy@@]94%12)[Dy]%10%117[Dy]1523\nDy (2c) [Dy]1234[Dy]567[Dy]891[Dy]1%1045[Dy]45%11[Dy@@]%122[Dy@]34[Dy@@]27[Dy@@]36[Dy@@]48[Dy@@]9%12[Dy]154[Dy]%10%1123", + "composition": "Dy3", + "cif_symmetrized": "data_Dy\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 25.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy9\n_cell_volume 284.17\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 6 0.0 0.0 0.22 1.0\n Dy Dy1 3 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.82\n_cell_length_b 8.82\n_cell_length_c 8.82\n_cell_angle_alpha 23.38\n_cell_angle_beta 23.38\n_cell_angle_gamma 23.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy3\n_cell_volume 94.72\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Dy Dy1 1 0.22 0.22 0.22 1.0\n Dy Dy2 1 0.78 0.78 0.78 1.0\n", + "zmatrix": "Dy\nDy 1 5.7\nDy 2 14.3 1 180", + "mbid": "mb-log-kvrh-07409", + "atom_sequences": "Dy Dy Dy", + "atom_sequences_plusplus": "Dy Dy Dy 8.82 8.82 8.82 23 23 23", + "crystal_text_llm": "8.8 8.8 8.8\n23 23 23\nDy\n0.00 0.00 0.00\nDy\n0.22 0.22 0.22\nDy\n0.78 0.78 0.78", + "slices": "Dy Dy Dy 0 1 o - o 0 1 - o o 0 1 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 - - o 1 2 - o - 1 2 o - - 1 1 o + - 1 1 + - o 1 1 + o - 2 2 o + - 2 2 + - o 2 2 + o - " + }, + { + "local_env": "Pnma\nBa (4c) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nBa (4c) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [O][Co]\nO (4c) [O][Co]\nCo (4c) [O][Co]([O])([O])[O]\nO (8d) [O][Co]", + "composition": "Ba8Co4O16", + "cif_symmetrized": "data_Ba2CoO4\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.7\n_cell_length_b 5.96\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Ba2CoO4\n_chemical_formula_sum 'Ba8 Co4 O16'\n_cell_volume 489.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.01 0.25 0.81 1.0\n Ba Ba1 4 0.15 0.75 0.57 1.0\n Co Co2 4 0.22 0.75 0.92 1.0\n O O3 8 0.19 0.0 0.35 1.0\n O O4 4 0.01 0.25 0.08 1.0\n O O5 4 0.19 0.25 0.58 1.0\n", + "cif_p1": "data_Ba2CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 7.7\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CoO4\n_chemical_formula_sum 'Ba8 Co4 O16'\n_cell_volume 489.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba20 1 0.25 0.35 0.93 1.0\n Ba Ba21 1 0.75 0.65 0.07 1.0\n Ba Ba22 1 0.25 0.85 0.57 1.0\n Ba Ba23 1 0.75 0.15 0.43 1.0\n Ba Ba24 1 0.25 0.51 0.31 1.0\n Ba Ba25 1 0.75 0.49 0.69 1.0\n Ba Ba26 1 0.25 0.01 0.19 1.0\n Ba Ba27 1 0.75 0.99 0.81 1.0\n Co Co16 1 0.25 0.78 0.92 1.0\n Co Co17 1 0.75 0.22 0.08 1.0\n Co Co18 1 0.25 0.28 0.58 1.0\n Co Co19 1 0.75 0.72 0.42 1.0\n O O0 1 0.0 0.19 0.65 1.0\n O O1 1 0.5 0.81 0.35 1.0\n O O2 1 0.5 0.69 0.85 1.0\n O O3 1 1.0 0.31 0.15 1.0\n O O4 1 1.0 0.81 0.35 1.0\n O O5 1 0.5 0.19 0.65 1.0\n O O6 1 0.5 0.31 0.15 1.0\n O O7 1 0.0 0.69 0.85 1.0\n O O8 1 0.25 0.69 0.08 1.0\n O O9 1 0.75 0.31 0.92 1.0\n O O10 1 0.25 0.19 0.42 1.0\n O O11 1 0.75 0.81 0.58 1.0\n O O12 1 0.75 0.49 0.42 1.0\n O O13 1 0.25 0.51 0.58 1.0\n O O14 1 0.75 0.99 0.08 1.0\n O O15 1 0.25 0.01 0.92 1.0\n", + "zmatrix": "Ba\nBa 1 9.8\nBa 1 5.4 2 36\nBa 2 5.4 1 36 3 -180\nBa 3 3.9 2 38 4 -57\nBa 4 3.9 1 38 3 57\nBa 4 4.0 5 58 2 -100\nBa 3 4.0 6 58 1 100\nCo 1 3.3 8 33 3 -74\nCo 2 3.3 7 33 4 74\nCo 5 3.4 4 54 6 -60\nCo 6 3.4 3 54 5 60\nO 11 1.8 1 69 5 -119\nO 12 1.8 3 52 5 58\nO 9 1.8 6 13 8 -45\nO 10 1.8 2 67 4 -63\nO 12 1.8 14 110 2 57\nO 11 1.8 4 52 6 -58\nO 10 1.8 5 13 7 45\nO 9 1.8 15 110 1 -53\nO 5 2.8 2 48 19 -107\nO 6 2.8 1 48 15 107\nO 11 1.8 5 53 7 0\nO 12 1.8 6 53 8 0\nO 12 1.8 4 2 6 180\nO 11 1.8 3 2 5 180\nO 2 2.6 14 67 17 -79\nO 1 2.6 13 67 18 -79", + "mbid": "mb-log-kvrh-07417", + "atom_sequences": "Ba Ba Ba Ba Ba Ba Ba Ba Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ba Ba Ba Ba Ba Ba Co Co Co Co O O O O O O O O O O O O O O O O 5.96 7.7 10.66 90 90 90", + "crystal_text_llm": "6.0 7.7 10.7\n90 90 90\nBa\n0.25 0.35 0.93\nBa\n0.75 0.65 0.07\nBa\n0.25 0.85 0.57\nBa\n0.75 0.15 0.43\nBa\n0.25 0.51 0.31\nBa\n0.75 0.49 0.69\nBa\n0.25 0.01 0.19\nBa\n0.75 0.99 0.81\nCo\n0.25 0.78 0.92\nCo\n0.75 0.22 0.08\nCo\n0.25 0.28 0.58\nCo\n0.75 0.72 0.42\nO\n0.00 0.19 0.65\nO\n0.50 0.81 0.35\nO\n0.50 0.69 0.85\nO\n1.00 0.31 0.15\nO\n1.00 0.81 0.35\nO\n0.50 0.19 0.65\nO\n0.50 0.31 0.15\nO\n0.00 0.69 0.85\nO\n0.25 0.69 0.08\nO\n0.75 0.31 0.92\nO\n0.25 0.19 0.42\nO\n0.75 0.81 0.58\nO\n0.75 0.49 0.42\nO\n0.25 0.51 0.58\nO\n0.75 0.99 0.08\nO\n0.25 0.01 0.92", + "slices": "Ba Ba Ba Ba Ba Ba Ba Ba Co Co Co Co O O O O O O O O O O O O O O O O 0 21 - o o 0 21 o o o 0 15 - o + 0 19 o o o 0 27 o o o 0 18 o o + 0 14 o o o 0 8 o o o 0 20 o o + 1 18 o o o 1 14 o o - 1 20 o o o 1 20 + o o 1 21 o o - 1 15 o o o 1 9 o o o 1 19 + o - 1 26 o o o 2 16 - o o 2 23 - o o 2 23 o o o 2 12 o + o 2 13 o o o 2 25 o o o 2 22 o + o 2 17 o + o 2 10 o + o 3 13 o - o 3 22 o o o 3 22 + o o 3 17 o o o 3 16 o - o 3 11 o - o 3 23 o - o 3 24 o o o 3 12 + o o 4 15 - o o 4 24 - o o 4 24 o o o 4 16 - o o 4 18 o o o 4 25 o o o 4 22 o o o 4 20 o o o 4 13 o o o 5 17 o o o 5 25 o o o 5 25 + o o 5 14 o o o 5 12 + o o 5 21 o o o 5 24 o o o 5 23 o o o 5 19 + o o 6 26 - - o 6 26 o - o 6 16 - - o 6 15 - o o 6 27 o o - 6 20 o - o 6 13 o - o 6 18 o o o 6 22 o o o 7 14 o o o 7 17 o + o 7 27 o + o 7 27 + + o 7 23 o o o 7 19 + o o 7 12 + + o 7 21 o + o 7 26 o o + 8 19 o o o 8 14 o o o 8 20 o o + 8 27 o + o 9 18 o o o 9 26 o - o 9 21 o o - 9 15 o o o 10 12 o o o 10 22 o o o 10 17 o o o 10 25 o o o 11 13 o o o 11 24 o o o 11 16 o o o 11 23 o o o " + }, + { + "local_env": "P6_3/mmc\nGe (2c) [Fe]1234[Fe]567[Ge@]84[Fe]495[Fe@]56[Fe@]63[Fe@]31[Fe@]12[Fe@]74[Fe@@]21[Fe@@]13[Fe@]56[Fe]8921\nFe (6h) [Fe@@]123[Fe@@]45[Ge@@]61[Fe]178[Ge@]95[Fe]5%10%11[Ge@@]24[Fe]245[Ge@]53[Fe]361[Fe]125[Fe]79%10[Fe]8%11431", + "composition": "Fe6Ge2", + "cif_symmetrized": "data_Fe3Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Fe3Ge\n_chemical_formula_sum 'Fe6 Ge2'\n_cell_volume 96.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.16 0.33 0.75 1.0\n Ge Ge1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 120.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Ge\n_chemical_formula_sum 'Fe6 Ge2'\n_cell_volume 96.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.16 0.33 1.0\n Fe Fe1 1 0.75 0.16 0.84 1.0\n Fe Fe2 1 0.75 0.67 0.84 1.0\n Fe Fe3 1 0.25 0.84 0.67 1.0\n Fe Fe4 1 0.25 0.84 0.16 1.0\n Fe Fe5 1 0.25 0.33 0.16 1.0\n Ge Ge6 1 0.75 0.67 0.33 1.0\n Ge Ge7 1 0.25 0.33 0.67 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nFe 1 2.6 2 60\nFe 3 2.6 1 90 2 -125\nFe 4 2.6 1 89 3 134\nFe 1 2.6 4 46 5 -46\nGe 1 2.6 3 59 6 55\nGe 4 2.6 6 59 1 -55", + "mbid": "mb-log-kvrh-07418", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Ge Ge 4.22 5.15 5.15 120 90 90", + "crystal_text_llm": "4.2 5.1 5.1\n120 90 90\nFe\n0.75 0.16 0.33\nFe\n0.75 0.16 0.84\nFe\n0.75 0.67 0.84\nFe\n0.25 0.84 0.67\nFe\n0.25 0.84 0.16\nFe\n0.25 0.33 0.16\nGe\n0.75 0.67 0.33\nGe\n0.25 0.33 0.67", + "slices": "Fe Fe Fe Fe Fe Fe Ge Ge 0 4 o - o 0 4 + - o 0 5 o o o 0 5 + o o 0 7 o o o 0 7 + o o 0 2 o - - 0 2 o o o 0 6 o - o 0 6 o o o 0 1 o o - 0 1 o o o 1 3 o - o 1 3 + - o 1 7 o o o 1 7 + o o 1 5 o o + 1 5 + o + 1 6 o - o 1 6 o o + 1 2 o - o 1 2 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 + o o 2 4 o o + 2 4 + o + 2 6 o o o 2 6 o o + 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + + 3 4 o o o 3 4 o o + 3 7 o o o 3 7 o + o 4 6 - o o 4 6 o o o 4 7 o o - 4 7 o + o 4 5 o o o 4 5 o + o 5 6 - o o 5 6 o o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P-3m1\nSe (1b) [Mg][Se][Mg].[Mg].[Mg].[Mg].[Mg]\nSe (2d) [Al][Se][Al].[Al]\nSe (2d) [Mg][Se][Al].[Mg].[Mg]\nAl (2d) [Se][Al]([Se])([Se])[Se]\nMg (2d) [Se][Mg][Se].[Se].[Se].[Se].[Se]", + "composition": "Al2Mg2Se5", + "cif_symmetrized": "data_Mg2Al2Se5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 16.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg2Al2Se5\n_chemical_formula_sum 'Mg2 Al2 Se5'\n_cell_volume 219.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.6 1.0\n Al Al1 2 0.33 0.67 0.18 1.0\n Se Se2 2 0.33 0.67 0.32 1.0\n Se Se3 2 0.33 0.67 0.89 1.0\n Se Se4 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Mg2Al2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 16.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Al2Se5\n_chemical_formula_sum 'Mg2 Al2 Se5'\n_cell_volume 219.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.6 1.0\n Mg Mg1 1 0.67 0.33 0.4 1.0\n Al Al2 1 0.33 0.67 0.18 1.0\n Al Al3 1 0.67 0.33 0.82 1.0\n Se Se4 1 0.67 0.33 0.11 1.0\n Se Se5 1 0.33 0.67 0.89 1.0\n Se Se6 1 0.67 0.33 0.68 1.0\n Se Se7 1 0.33 0.67 0.32 1.0\n Se Se8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Mg\nMg 1 3.9\nAl 2 4.4 1 114\nAl 1 4.4 2 114 3 180\nSe 3 2.5 2 84 1 180\nSe 4 2.5 1 84 2 180\nSe 4 2.3 1 31 6 180\nSe 3 2.3 2 31 5 180\nSe 1 2.8 2 45 8 90", + "mbid": "mb-log-kvrh-07420", + "atom_sequences": "Mg Mg Al Al Se Se Se Se Se", + "atom_sequences_plusplus": "Mg Mg Al Al Se Se Se Se Se 3.92 3.92 16.5 90 90 120", + "crystal_text_llm": "3.9 3.9 16.5\n90 90 119\nMg\n0.33 0.67 0.60\nMg\n0.67 0.33 0.40\nAl\n0.33 0.67 0.18\nAl\n0.67 0.33 0.82\nSe\n0.67 0.33 0.11\nSe\n0.33 0.67 0.89\nSe\n0.67 0.33 0.68\nSe\n0.33 0.67 0.32\nSe\n0.00 0.00 0.50", + "slices": "Mg Mg Al Al Se Se Se Se Se 0 6 - o o 0 6 o o o 0 6 o + o 0 8 o + o 0 8 o o o 0 8 + + o 1 8 o o o 1 8 + o o 1 8 + + o 1 7 o o o 1 7 o - o 1 7 + o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 6 o o o " + }, + { + "local_env": "P-62m\nBa (1b) I[Ba]I.[I].[I].[I].[I].[I].[I].[I]\nBa (2c) I[Ba]I.[I].[I].[I].[I].[I].[I].[I]\nI (3f) I[Ba]I.I[Ba].I[Ba].I[Ba].[I].[I].[I].[I]\nI (3g) I[Ba]I.I[Ba]I.I[Ba].I[Ba].[I].[Ba]", + "composition": "Ba3I6", + "cif_symmetrized": "data_BaI2\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 9.28\n_cell_length_b 9.28\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural BaI2\n_chemical_formula_sum 'Ba3 I6'\n_cell_volume 391.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.33 0.67 0.0 1.0\n Ba Ba1 1 0.0 0.0 0.5 1.0\n I I2 3 0.0 0.26 0.0 1.0\n I I3 3 0.0 0.59 0.5 1.0\n", + "cif_p1": "data_BaI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.28\n_cell_length_b 9.28\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaI2\n_chemical_formula_sum 'Ba3 I6'\n_cell_volume 391.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.5 1.0\n Ba Ba1 1 0.67 0.33 0.0 1.0\n Ba Ba2 1 0.33 0.67 0.0 1.0\n I I3 1 0.59 0.0 0.5 1.0\n I I4 1 0.0 0.26 0.0 1.0\n I I5 1 0.26 0.0 0.0 1.0\n I I6 1 0.0 0.59 0.5 1.0\n I I7 1 0.41 0.41 0.5 1.0\n I I8 1 0.74 0.74 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 6.0\nBa 2 5.4 1 63\nI 2 3.8 1 64 3 157\nI 3 3.5 1 32 2 115\nI 2 3.5 1 32 4 88\nI 3 3.8 5 67 1 -77\nI 1 3.8 3 39 2 52\nI 2 3.5 3 40 8 -108", + "mbid": "mb-log-kvrh-07422", + "atom_sequences": "Ba Ba Ba I I I I I I", + "atom_sequences_plusplus": "Ba Ba Ba I I I I I I 9.28 9.28 5.26 90 90 120", + "crystal_text_llm": "9.3 9.3 5.3\n90 90 120\nBa\n0.00 0.00 0.50\nBa\n0.67 0.33 0.00\nBa\n0.33 0.67 0.00\nI\n0.59 0.00 0.50\nI\n0.00 0.26 0.00\nI\n0.26 0.00 0.00\nI\n0.00 0.59 0.50\nI\n0.41 0.41 0.50\nI\n0.74 0.74 0.00", + "slices": "Ba Ba Ba I I I I I I 0 8 - - o 0 8 - - + 0 4 o o o 0 4 o o + 0 3 - o o 0 6 o - o 0 5 o o o 0 5 o o + 0 7 o o o 1 5 o o o 1 7 o o - 1 7 o o o 1 8 o o o 1 3 o o - 1 3 o o o 1 4 + o o 1 6 + o - 1 6 + o o 2 6 o o - 2 6 o o o 2 4 o o o 2 5 o + o 2 7 o o - 2 7 o o o 2 3 o + - 2 3 o + o 2 8 o o o 3 5 o o o 3 5 o o + 3 8 o - o 3 8 o - + 3 4 + o o 3 4 + o + 4 6 o o - 4 6 o o o 4 5 o o o 4 8 - - o 4 7 o o - 4 7 o o o 5 6 o - - 5 6 o - o 5 8 - - o 5 7 o o - 5 7 o o o 6 8 - o o 6 8 - o + 7 8 o o o 7 8 o o + " + }, + { + "local_env": "Pbcn\nZn (4c) F[Zn](F)(F)(F)(F)F\nF (8d) F[Zn].F[Zn].[Zn]", + "composition": "F8Zn4", + "cif_symmetrized": "data_ZnF2\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 4.76\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn4 F8'\n_cell_volume 144.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.16 0.75 1.0\n F F1 8 0.23 0.11 0.42 1.0\n", + "cif_p1": "data_ZnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.25\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn4 F8'\n_cell_volume 144.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn8 1 0.5 0.75 0.34 1.0\n Zn Zn9 1 0.0 0.25 0.16 1.0\n Zn Zn10 1 0.5 0.25 0.66 1.0\n Zn Zn11 1 0.0 0.75 0.84 1.0\n F F0 1 0.73 0.08 0.39 1.0\n F F1 1 0.23 0.92 0.11 1.0\n F F2 1 0.77 0.58 0.11 1.0\n F F3 1 0.27 0.42 0.39 1.0\n F F4 1 0.73 0.58 0.61 1.0\n F F5 1 0.23 0.42 0.89 1.0\n F F6 1 0.77 0.08 0.89 1.0\n F F7 1 0.27 0.92 0.61 1.0\n", + "zmatrix": "Zn\nZn 1 3.7\nZn 1 3.2 2 65\nZn 3 3.7 1 65 2 -89\nF 3 2.1 1 85 2 76\nF 1 2.0 2 74 4 -99\nF 1 2.0 5 56 6 -73\nF 2 2.0 1 26 3 14\nF 3 2.1 1 41 8 180\nF 3 2.0 4 26 8 -150\nF 3 2.0 5 88 9 -97\nF 4 2.0 1 26 9 105", + "mbid": "mb-log-kvrh-07423", + "atom_sequences": "Zn Zn Zn Zn F F F F F F F F", + "atom_sequences_plusplus": "Zn Zn Zn Zn F F F F F F F F 4.76 5.25 5.78 90 90 90", + "crystal_text_llm": "4.8 5.2 5.8\n90 90 90\nZn\n0.50 0.75 0.34\nZn\n0.00 0.25 0.16\nZn\n0.50 0.25 0.66\nZn\n0.00 0.75 0.84\nF\n0.73 0.08 0.39\nF\n0.23 0.92 0.11\nF\n0.77 0.58 0.11\nF\n0.27 0.42 0.39\nF\n0.73 0.58 0.61\nF\n0.23 0.42 0.89\nF\n0.77 0.08 0.89\nF\n0.27 0.92 0.61", + "slices": "Zn Zn Zn Zn F F F F F F F F 0 7 o o o 0 5 o o o 0 11 o o o 0 6 o o o 0 8 o o o 0 4 o + o 1 10 - o - 1 4 - o o 1 6 - o o 1 5 o - o 1 9 o o - 1 7 o o o 2 11 o - o 2 7 o o o 2 9 o o o 2 4 o o o 2 10 o o o 2 8 o o o 3 8 - o o 3 6 - o + 3 10 - + o 3 9 o o o 3 11 o o o 3 5 o o + " + }, + { + "local_env": "Cmcm\nFe (2c) B12B3[Fe]4562B1[Fe@@]12[Fe@@]73[B@@]31[Fe@@]17B6B4B5[Fe@@]231\nB (2c) [Fe@]123[Fe]456[Fe]781[Fe]192[Fe]234[B@@]31[B@]15[Fe]467[B@]83[Fe]9214", + "composition": "B2Fe2", + "cif_symmetrized": "data_FeB\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.89\n_cell_length_b 7.51\n_cell_length_c 2.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 64.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.14 0.75 1.0\n B B1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_FeB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 2.96\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 68.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe2 B2'\n_cell_volume 32.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.14 0.75 0.72 1.0\n Fe Fe1 1 0.86 0.25 0.28 1.0\n B B2 1 0.43 0.75 0.14 1.0\n B B3 1 0.57 0.25 0.86 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nB 2 2.1 1 53\nB 1 2.1 2 53 3 180", + "mbid": "mb-log-kvrh-07431", + "atom_sequences": "Fe Fe B B", + "atom_sequences_plusplus": "Fe Fe B B 2.89 2.96 4.02 90 68 90", + "crystal_text_llm": "2.9 3.0 4.0\n90 68 90\nFe\n0.14 0.75 0.72\nFe\n0.86 0.25 0.28\nB\n0.43 0.75 0.14\nB\n0.57 0.25 0.86", + "slices": "Fe Fe B B 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 2 3 o o - 2 3 o + - " + }, + { + "local_env": "P6_3mc\nP (2b) [In][P]([In])([In])[In]\nIn (2b) [P][In]([P])[P].[P]", + "composition": "In2P2", + "cif_symmetrized": "data_InP\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural InP\n_chemical_formula_sum 'In2 P2'\n_cell_volume 105.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 2 0.33 0.67 0.0 1.0\n P P1 2 0.33 0.67 0.37 1.0\n", + "cif_p1": "data_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In2 P2'\n_cell_volume 105.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.33 0.67 0.5 1.0\n P P2 1 0.0 0.0 0.37 1.0\n P P3 1 0.33 0.67 0.87 1.0\n", + "zmatrix": "In\nIn 1 4.2\nP 2 2.6 1 35\nP 2 2.6 3 110 1 180", + "mbid": "mb-log-kvrh-07437", + "atom_sequences": "In In P P", + "atom_sequences_plusplus": "In In P P 4.21 4.21 6.9 90 90 120", + "crystal_text_llm": "4.2 4.2 6.9\n90 90 119\nIn\n0.00 0.00 0.00\nIn\n0.33 0.67 0.50\nP\n0.00 0.00 0.37\nP\n0.33 0.67 0.87", + "slices": "In In P P 0 3 - - - 0 3 o - - 0 3 o o - 0 2 o o o 1 2 o o o 1 2 o + o 1 2 + + o 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nFe (2a) Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Fe][Fe]", + "composition": "Cl6Cs2Fe2", + "cif_symmetrized": "data_CsFeCl3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsFeCl3\n_chemical_formula_sum 'Cs2 Fe2 Cl6'\n_cell_volume 284.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Cl Cl2 6 0.15 0.31 0.25 1.0\n", + "cif_p1": "data_CsFeCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsFeCl3\n_chemical_formula_sum 'Cs2 Fe2 Cl6'\n_cell_volume 284.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.33 0.67 0.75 1.0\n Cs Cs9 1 0.67 0.33 0.25 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n Fe Fe7 1 0.0 0.0 0.5 1.0\n Cl Cl0 1 0.15 0.31 0.25 1.0\n Cl Cl1 1 0.85 0.15 0.75 1.0\n Cl Cl2 1 0.31 0.15 0.75 1.0\n Cl Cl3 1 0.69 0.85 0.25 1.0\n Cl Cl4 1 0.15 0.85 0.25 1.0\n Cl Cl5 1 0.85 0.69 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.2\nFe 2 4.6 1 78\nFe 3 2.9 1 45 2 98\nCl 4 2.5 3 54 1 0\nCl 2 3.7 4 93 5 154\nCl 4 2.5 5 91 2 44\nCl 1 3.7 2 46 5 -97\nCl 1 3.7 5 65 8 73\nCl 8 3.5 2 61 1 59", + "mbid": "mb-log-kvrh-07440", + "atom_sequences": "Cs Cs Fe Fe Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Fe Fe Cl Cl Cl Cl Cl Cl 7.5 7.5 5.85 90 90 120", + "crystal_text_llm": "7.5 7.5 5.8\n90 90 119\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nCl\n0.15 0.31 0.25\nCl\n0.85 0.15 0.75\nCl\n0.31 0.15 0.75\nCl\n0.69 0.85 0.25\nCl\n0.15 0.85 0.25\nCl\n0.85 0.69 0.75", + "slices": "Cs Cs Fe Fe Cl Cl Cl Cl Cl Cl 0 4 o o o 0 4 o o + 0 5 - o o 0 5 o + o 0 8 o o o 0 8 o o + 0 6 o + o 0 6 o o o 0 9 - o o 0 9 o o o 0 7 o o o 0 7 o o + 1 6 o o - 1 6 o o o 1 4 o o o 1 4 + o o 1 8 o - o 1 8 + o o 1 7 o o o 1 7 o - o 1 5 o o - 1 5 o o o 1 9 o o - 1 9 o o o 2 7 - - o 2 5 - o - 2 4 o o o 2 9 - - - 2 8 o - o 2 6 o o - 2 3 o o - 2 3 o o o 3 7 - - o 3 4 o o o 3 5 - o o 3 8 o - o 3 9 - - o 3 6 o o o " + }, + { + "local_env": "P-1\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nNi (1c) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Li][Ni][Ni]O[Ni].[Li][Li]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Ni]O[Ni]([Ni])[Li].[Li][Li]\nO (2i) [Ni]O[Ni].[Li][Li].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Li].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Li].[Li][Ni]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]", + "composition": "Li5Ni5O10", + "cif_symmetrized": "data_LiNiO2\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 4.99\n_cell_length_b 5.81\n_cell_length_c 6.51\n_cell_angle_alpha 102.98\n_cell_angle_beta 97.64\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li5 Ni5 O10'\n_cell_volume 173.24\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.2 0.4 0.4 1.0\n Li Li1 2 0.4 0.8 0.8 1.0\n Li Li2 1 0.0 0.0 0.0 1.0\n Ni Ni3 2 0.2 0.9 0.4 1.0\n Ni Ni4 2 0.4 0.3 0.8 1.0\n Ni Ni5 1 0.0 0.5 0.0 1.0\n O O6 2 0.09 0.96 0.68 1.0\n O O7 2 0.09 0.45 0.72 1.0\n O O8 2 0.28 0.82 0.1 1.0\n O O9 2 0.28 0.36 0.09 1.0\n O O10 2 0.49 0.77 0.5 1.0\n", + "cif_p1": "data_LiNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 5.81\n_cell_length_c 6.51\n_cell_angle_alpha 102.98\n_cell_angle_beta 97.64\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li5 Ni5 O10'\n_cell_volume 173.24\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.4 0.4 1.0\n Li Li1 1 0.4 0.8 0.8 1.0\n Li Li2 1 0.6 0.2 0.2 1.0\n Li Li3 1 0.8 0.6 0.6 1.0\n Li Li4 1 1.0 0.0 0.0 1.0\n Ni Ni5 1 0.6 0.7 0.2 1.0\n Ni Ni6 1 0.8 0.1 0.6 1.0\n Ni Ni7 1 0.0 0.5 1.0 1.0\n Ni Ni8 1 0.2 0.9 0.4 1.0\n Ni Ni9 1 0.4 0.3 0.8 1.0\n O O10 1 0.11 0.95 0.68 1.0\n O O11 1 0.11 0.44 0.72 1.0\n O O12 1 0.29 0.85 0.12 1.0\n O O13 1 0.29 0.36 0.08 1.0\n O O14 1 0.48 0.76 0.49 1.0\n O O15 1 0.48 0.22 0.5 1.0\n O O16 1 0.71 0.63 0.9 1.0\n O O17 1 0.69 0.17 0.9 1.0\n O O18 1 0.92 0.58 0.3 1.0\n O O19 1 0.92 0.04 0.31 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 2.9 2 120\nLi 2 2.9 1 61 3 0\nLi 3 2.9 4 119 1 180\nNi 4 2.9 1 60 3 71\nNi 3 2.9 4 60 1 -108\nNi 2 2.9 1 90 4 -126\nNi 6 2.9 2 45 1 90\nNi 8 2.9 7 0 1 88\nO 9 1.9 2 46 1 125\nO 10 1.9 8 43 2 -56\nO 9 1.9 6 44 1 -124\nO 6 2.1 3 47 1 -59\nO 9 1.9 6 45 2 1\nO 10 2.0 7 44 1 6\nO 10 2.0 4 44 2 -60\nO 10 1.9 7 45 17 -86\nO 6 2.0 4 47 3 -61\nO 7 2.0 5 4 3 173", + "mbid": "mb-log-kvrh-07442", + "atom_sequences": "Li Li Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O 4.99 5.81 6.51 102 97 105", + "crystal_text_llm": "5.0 5.8 6.5\n102 97 105\nLi\n0.20 0.40 0.40\nLi\n0.40 0.80 0.80\nLi\n0.60 0.20 0.20\nLi\n0.80 0.60 0.60\nLi\n1.00 0.00 0.00\nNi\n0.60 0.70 0.20\nNi\n0.80 0.10 0.60\nNi\n0.00 0.50 1.00\nNi\n0.20 0.90 0.40\nNi\n0.40 0.30 0.80\nO\n0.11 0.95 0.68\nO\n0.11 0.44 0.72\nO\n0.29 0.85 0.12\nO\n0.29 0.36 0.08\nO\n0.48 0.76 0.49\nO\n0.48 0.22 0.50\nO\n0.71 0.63 0.90\nO\n0.69 0.17 0.90\nO\n0.92 0.58 0.30\nO\n0.92 0.04 0.31", + "slices": "Li Li Li Li Li Ni Ni Ni Ni Ni O O O O O O O O O O 0 19 - o o 0 18 - o o 0 11 o o o 0 13 o o o 0 15 o o o 0 14 o o o 1 11 o o o 1 10 o o o 1 12 o o + 1 14 o o o 1 16 o o o 1 17 o + o 2 12 o - o 2 13 o o o 2 15 o o o 2 17 o o - 2 19 o o o 2 18 o o o 3 15 o o o 3 14 o o o 3 16 o o o 3 18 o o o 3 11 + o o 3 10 + o o 4 16 o - - 4 17 o o - 4 19 o o o 4 10 + - - 4 12 + - o 4 13 + o o 5 13 o o o 5 12 o o o 5 14 o o o 5 16 o o - 5 18 o o o 5 19 o + o 6 14 o - o 6 15 o o o 6 17 o o o 6 19 o o o 6 10 + - o 6 11 + o o 7 17 - o o 7 16 - o o 7 18 - o + 7 11 o o o 7 13 o o + 7 12 o o + 8 18 - o o 8 19 - + o 8 10 o o o 8 12 o o o 8 14 o o o 8 15 o + o 9 10 o - o 9 11 o o o 9 13 o o + 9 15 o o o 9 17 o o o 9 16 o o o " + }, + { + "local_env": "I4_1/amd\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nO (4e) [Ti]1O[Ti]O[Ti]O1", + "composition": "O4Ti2", + "cif_symmetrized": "data_TiO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 9.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti4 O8'\n_cell_volume 140.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.0 1.0\n O O1 8 0.0 0.0 0.21 1.0\n", + "cif_p1": "data_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 5.57\n_cell_angle_alpha 109.97\n_cell_angle_beta 109.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti2 O4'\n_cell_volume 70.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.75 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n O O2 1 0.46 0.96 0.91 1.0\n O O3 1 0.79 0.79 0.59 1.0\n O O4 1 0.04 0.54 0.09 1.0\n O O5 1 0.21 0.21 0.41 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nO 1 2.0 2 142\nO 1 1.9 3 77 2 -90\nO 2 1.9 1 39 4 -98\nO 1 1.9 2 39 5 180", + "mbid": "mb-log-kvrh-07459", + "atom_sequences": "Ti Ti O O O O", + "atom_sequences_plusplus": "Ti Ti O O O O 3.8 3.8 5.57 109 109 90", + "crystal_text_llm": "3.8 3.8 5.6\n109 109 90\nTi\n0.25 0.75 0.50\nTi\n0.00 0.00 0.00\nO\n0.46 0.96 0.91\nO\n0.79 0.79 0.59\nO\n0.04 0.54 0.09\nO\n0.21 0.21 0.41", + "slices": "Ti Ti O O O O 0 4 o o o 0 5 o + o 0 5 o o o 0 3 - o o 0 3 o o o 0 2 o o o 1 3 - - - 1 2 - - - 1 2 o - - 1 4 o o o 1 4 o - o 1 5 o o o " + }, + { + "local_env": "Pa-3\nRu (4a) [Te][Ru]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Ru][Te][Ru].[Ru].[Te]", + "composition": "Ru4Te8", + "cif_symmetrized": "data_Te2Ru\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural Te2Ru\n_chemical_formula_sum 'Te8 Ru4'\n_cell_volume 270.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 8 0.13 0.63 0.87 1.0\n Ru Ru1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ru\n_chemical_formula_sum 'Te8 Ru4'\n_cell_volume 270.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Te Te8 1 0.63 0.63 0.63 1.0\n Te Te9 1 0.87 0.37 0.13 1.0\n Te Te10 1 0.13 0.87 0.37 1.0\n Te Te11 1 0.37 0.13 0.87 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.0 0.5 1.0\n Ru Ru2 1 0.5 0.5 0.0 1.0\n Ru Ru3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Te\nTe 1 4.0\nTe 1 4.0 2 99\nTe 1 4.0 2 99 3 -100\nTe 1 2.9 4 61 2 -50\nTe 1 3.6 4 57 3 -40\nTe 2 3.6 1 57 4 40\nTe 3 3.6 1 57 2 40\nRu 1 4.2 6 105 7 115\nRu 1 2.7 8 48 3 53\nRu 1 2.7 6 48 4 53\nRu 1 2.7 2 42 7 -62", + "mbid": "mb-log-kvrh-07462", + "atom_sequences": "Te Te Te Te Te Te Te Te Ru Ru Ru Ru", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Ru Ru Ru Ru 6.47 6.47 6.47 90 90 90", + "crystal_text_llm": "6.5 6.5 6.5\n90 90 90\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nTe\n0.63 0.63 0.63\nTe\n0.87 0.37 0.13\nTe\n0.13 0.87 0.37\nTe\n0.37 0.13 0.87\nRu\n0.00 0.00 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.00\nRu\n0.00 0.50 0.50", + "slices": "Te Te Te Te Te Te Te Te Ru Ru Ru Ru 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + " + }, + { + "local_env": "P4_12_12\nC (4a) O=C=O\nO (8b) [C]=O", + "composition": "C4O8", + "cif_symmetrized": "data_CO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C2 O4'\n_cell_volume 101.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 2 0.0 0.0 0.5 1.0\n O O1 4 0.16 0.16 0.5 1.0\n", + "cif_p1": "data_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 7.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 203.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.5 0.5 0.0 1.0\n C C1 1 0.0 1.0 0.25 1.0\n C C2 1 1.0 0.0 0.75 1.0\n C C3 1 0.5 0.5 0.5 1.0\n O O4 1 0.16 0.16 0.25 1.0\n O O5 1 0.34 0.66 0.5 1.0\n O O6 1 0.66 0.34 0.0 1.0\n O O7 1 0.66 0.34 0.5 1.0\n O O8 1 0.34 0.66 1.0 1.0\n O O9 1 0.84 0.84 0.75 1.0\n O O10 1 0.16 0.16 0.75 1.0\n O O11 1 0.84 0.84 0.25 1.0\n", + "zmatrix": "C\nC 1 4.1\nC 1 6.8 2 95\nC 1 3.8 2 62 3 0\nO 1 3.1 4 52 2 -90\nO 4 1.2 2 28 5 -124\nO 1 1.2 5 90 4 90\nO 4 1.2 6 180 3 90\nO 6 3.8 4 90 8 90\nO 4 3.1 6 90 9 -52\nO 4 3.1 9 54 6 -103\nO 4 3.1 1 52 8 90", + "mbid": "mb-log-kvrh-07468", + "atom_sequences": "C C C C O O O O O O O O", + "atom_sequences_plusplus": "C C C C O O O O O O O O 5.17 5.17 7.64 90 90 90", + "crystal_text_llm": "5.2 5.2 7.6\n90 90 90\nC\n0.50 0.50 0.00\nC\n0.00 1.00 0.25\nC\n1.00 0.00 0.75\nC\n0.50 0.50 0.50\nO\n0.16 0.16 0.25\nO\n0.34 0.66 0.50\nO\n0.66 0.34 0.00\nO\n0.66 0.34 0.50\nO\n0.34 0.66 1.00\nO\n0.84 0.84 0.75\nO\n0.16 0.16 0.75\nO\n0.84 0.84 0.25", + "slices": "C C O O O O 0 3 - o o 0 4 o o o 1 5 o - - 1 2 o o o " + }, + { + "local_env": "Pm-3m\nV (1a) [V@]123[Os]4567[Os]89%101[Os]1%11%123[Os]3%1324[V]2581[Os]1458[V@@]63[Os]365[V@]%12%13[Os@@]53[V@]%10%11[Os]24([V@]791)[V@]865\nOs (1b) [V]1234[Os@@]56[V]7894[Os@]41[V]1%10%113[Os@]32[V]2%125[V]5%1313[Os@@]1%10[V]3%1084[Os]4%1125[V]2567[Os@@]93[V]1%1045[Os@@]%12%132", + "composition": "OsV", + "cif_symmetrized": "data_VOs\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VOs\n_chemical_formula_sum 'V1 Os1'\n_cell_volume 27.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_VOs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOs\n_chemical_formula_sum 'V1 Os1'\n_cell_volume 27.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "V\nOs 1 2.6", + "mbid": "mb-log-kvrh-07485", + "atom_sequences": "V Os", + "atom_sequences_plusplus": "V Os 3.02 3.02 3.02 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nV\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50", + "slices": "V Os 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nMg (1a) [H].[H].[H].[H].[MgH2]\nSr (2d) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[SrH2]\nH (6i) [H].[Sr].[MgH2].[SrH2]", + "composition": "H6MgSr2", + "cif_symmetrized": "data_Sr2MgH6\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Sr2MgH6\n_chemical_formula_sum 'Sr2 Mg1 H6'\n_cell_volume 109.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.33 0.67 0.74 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n H H2 6 0.18 0.35 0.24 1.0\n", + "cif_p1": "data_Sr2MgH6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgH6\n_chemical_formula_sum 'Sr2 Mg1 H6'\n_cell_volume 109.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.67 0.33 0.26 1.0\n Sr Sr1 1 0.33 0.67 0.74 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n H H3 1 0.82 0.65 0.76 1.0\n H H4 1 0.82 0.18 0.76 1.0\n H H5 1 0.35 0.18 0.76 1.0\n H H6 1 0.18 0.35 0.24 1.0\n H H7 1 0.18 0.82 0.24 1.0\n H H8 1 0.65 0.82 0.24 1.0\n", + "zmatrix": "Sr\nSr 1 3.7\nMg 1 3.4 2 77\nH 1 2.6 2 47 3 -166\nH 4 2.6 1 60 2 128\nH 4 2.6 5 60 1 71\nH 3 2.0 2 14 1 -83\nH 7 2.6 2 60 3 145\nH 7 2.6 8 60 2 -71", + "mbid": "mb-log-kvrh-07488", + "atom_sequences": "Sr Sr Mg H H H H H H", + "atom_sequences_plusplus": "Sr Sr Mg H H H H H H 5.49 5.49 4.21 90 90 120", + "crystal_text_llm": "5.5 5.5 4.2\n89 90 120\nSr\n0.67 0.33 0.26\nSr\n0.33 0.67 0.74\nMg\n0.00 0.00 0.00\nH\n0.82 0.65 0.76\nH\n0.82 0.18 0.76\nH\n0.35 0.18 0.76\nH\n0.18 0.35 0.24\nH\n0.18 0.82 0.24\nH\n0.65 0.82 0.24", + "slices": "Sr Sr Mg H H H H H H 0 5 o o - 0 5 o o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 4 - o o 1 4 o + o 1 3 - o o 1 3 o o o 1 7 o o o 1 7 o o + 1 5 o + o 1 5 o o o 1 6 o o o 1 6 o o + 1 8 o o o 1 8 o o + 2 3 - - - 2 8 - - o 2 4 - o - 2 7 o - o 2 5 o o - 2 6 o o o 3 5 o o o 3 8 o o o 3 8 o o + 3 4 o o o 3 7 + o o 3 7 + o + 4 5 o o o 4 8 o - o 4 8 o - + 4 6 + o o 4 6 + o + 5 6 o o o 5 6 o o + 5 7 o - o 5 7 o - + 6 7 o o o 6 8 o o o 7 8 o o o " + }, + { + "local_env": "P2_1/c\nSe (4e) [As][Se][As]\nSe (4e) [As][Se][As]\nSe (4e) [As][Se][As]\nAs (4e) [As][Se][As]([Se])[Se]\nAs (4e) [Se][As]([Se])[Se]", + "composition": "As8Se12", + "cif_symmetrized": "data_As2Se3\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 4.5\n_cell_length_b 10.97\n_cell_length_c 12.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural As2Se3\n_chemical_formula_sum 'As8 Se12'\n_cell_volume 599.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 4 0.1 0.18 0.98 1.0\n As As1 4 0.38 0.2 0.26 1.0\n Se Se2 4 0.13 0.63 0.1 1.0\n Se Se3 4 0.31 0.11 0.84 1.0\n Se Se4 4 0.45 0.71 0.88 1.0\n", + "cif_p1": "data_As2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 10.97\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2Se3\n_chemical_formula_sum 'As8 Se12'\n_cell_volume 599.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.11 0.8 0.74 1.0\n As As1 1 0.39 0.3 0.76 1.0\n As As2 1 0.89 0.2 0.26 1.0\n As As3 1 0.61 0.7 0.24 1.0\n As As4 1 0.62 0.68 0.52 1.0\n As As5 1 0.88 0.18 0.98 1.0\n As As6 1 0.38 0.32 0.48 1.0\n As As7 1 0.12 0.82 0.02 1.0\n Se Se8 1 0.47 0.87 0.6 1.0\n Se Se9 1 0.03 0.37 0.9 1.0\n Se Se10 1 0.53 0.13 0.4 1.0\n Se Se11 1 0.97 0.63 0.1 1.0\n Se Se12 1 0.97 0.61 0.66 1.0\n Se Se13 1 0.53 0.11 0.84 1.0\n Se Se14 1 0.03 0.39 0.34 1.0\n Se Se15 1 0.47 0.89 0.16 1.0\n Se Se16 1 0.43 0.71 0.88 1.0\n Se Se17 1 0.07 0.21 0.62 1.0\n Se Se18 1 0.57 0.29 0.12 1.0\n Se Se19 1 0.93 0.79 0.38 1.0\n", + "zmatrix": "As\nAs 1 5.6\nAs 2 6.6 1 102\nAs 3 5.6 1 43 2 180\nAs 4 3.4 1 24 2 -46\nAs 2 3.7 5 125 1 -99\nAs 2 3.4 3 24 5 58\nAs 4 3.7 5 137 7 104\nSe 5 2.4 1 40 4 69\nSe 2 2.5 6 90 1 -62\nSe 7 2.4 3 40 2 -69\nSe 4 2.5 8 90 3 62\nSe 5 2.5 9 100 2 -60\nSe 2 2.4 6 41 10 -105\nSe 7 2.5 11 100 4 60\nSe 4 2.4 8 41 12 105\nSe 1 2.5 13 57 9 -140\nSe 2 2.5 7 47 11 -70\nSe 3 2.5 15 57 11 140\nSe 4 2.5 5 47 9 70", + "mbid": "mb-log-kvrh-07495", + "atom_sequences": "As As As As As As As As Se Se Se Se Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "As As As As As As As As Se Se Se Se Se Se Se Se Se Se Se Se 4.5 10.97 12.14 90 90 90", + "crystal_text_llm": "4.5 11.0 12.1\n90 90 90\nAs\n0.11 0.80 0.74\nAs\n0.39 0.30 0.76\nAs\n0.89 0.20 0.26\nAs\n0.61 0.70 0.24\nAs\n0.62 0.68 0.52\nAs\n0.88 0.18 0.98\nAs\n0.38 0.32 0.48\nAs\n0.12 0.82 0.02\nSe\n0.47 0.87 0.60\nSe\n0.03 0.37 0.90\nSe\n0.53 0.13 0.40\nSe\n0.97 0.63 0.10\nSe\n0.97 0.61 0.66\nSe\n0.53 0.11 0.84\nSe\n0.03 0.39 0.34\nSe\n0.47 0.89 0.16\nSe\n0.43 0.71 0.88\nSe\n0.07 0.21 0.62\nSe\n0.57 0.29 0.12\nSe\n0.93 0.79 0.38", + "slices": "As As As As As As As As Se Se Se Se Se Se Se Se Se Se Se Se 0 12 - o o 0 16 o o o 0 8 o o o 1 17 o o o 1 9 o o o 1 13 o o o 2 10 o o o 2 18 o o o 2 14 + o o 3 15 o o o 3 11 o o o 3 19 o o o 4 8 o o o 4 12 o o o 4 19 o o o 5 13 o o o 5 18 o o + 5 9 + o o 6 17 o o o 6 14 o o o 6 10 o o o 7 11 - o o 7 16 o o - 7 15 o o o " + }, + { + "local_env": "Pmna\nCu (2b) [O][Cu]([O])([O])[O]\nPt (2d) [O][Pt]([O])([O])[O]\nO (4g) [Cu]O[Cu].[Pt].[Pt]", + "composition": "Cu2O4Pt2", + "cif_symmetrized": "data_CuPtO2\n_symmetry_space_group_name_H-M Pmna\n_cell_length_a 5.29\n_cell_length_b 4.3\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 53\n_chemical_formula_structural CuPtO2\n_chemical_formula_sum 'Cu2 Pt2 O4'\n_cell_volume 98.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.5 1.0\n Pt Pt1 2 0.0 0.5 0.0 1.0\n O O2 4 0.25 0.24 0.75 1.0\n", + "cif_p1": "data_CuPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.29\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPtO2\n_chemical_formula_sum 'Cu2 Pt2 O4'\n_cell_volume 98.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.0 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.0 0.0 1.0\n O O4 1 0.76 0.75 0.25 1.0\n O O5 1 0.76 0.25 0.25 1.0\n O O6 1 0.24 0.75 0.75 1.0\n O O7 1 0.24 0.25 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 3.4\nPt 2 3.0 1 63\nPt 1 3.0 2 63 3 -76\nO 3 2.0 2 91 4 100\nO 3 2.0 4 33 5 -56\nO 3 2.0 5 99 2 -89\nO 1 2.0 3 33 7 -56", + "mbid": "mb-log-kvrh-07504", + "atom_sequences": "Cu Cu Pt Pt O O O O", + "atom_sequences_plusplus": "Cu Cu Pt Pt O O O O 4.3 5.29 4.31 90 90 90", + "crystal_text_llm": "4.3 5.3 4.3\n90 90 90\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nPt\n0.50 0.50 0.50\nPt\n0.50 0.00 0.00\nO\n0.76 0.75 0.25\nO\n0.76 0.25 0.25\nO\n0.24 0.75 0.75\nO\n0.24 0.25 0.75", + "slices": "Cu Cu Pt Pt O O O O 0 4 - - o 0 5 - o o 0 6 o - o 0 7 o o o 1 5 - o o 1 4 - o o 1 7 o o - 1 6 o o - 2 7 o o o 2 6 o o o 2 5 o o o 2 4 o o o 3 6 o - - 3 7 o o - 3 4 o - o 3 5 o o o " + }, + { + "local_env": "P-1\nLi (2i) [Li]O[Li].[Li][O].[O].[O]\nO (2i) [Li]O[Li].[Mn][Mn].[Li]\nK (2i) [Li]O[Mn]O[Mn].[K]O[Mn]O[K].[Li]O[Li].[O][K].[O].[K]\nO (2i) [Li][Mn]O[Mn]\nMn (2i) [O][Mn]([O])([O])[O]", + "composition": "K2Li2Mn2O4", + "cif_symmetrized": "data_KLiMnO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.2\n_cell_length_b 3.49\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 120.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural KLiMnO2\n_chemical_formula_sum 'K4 Li4 Mn4 O8'\n_cell_volume 288.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.16 0.0 0.13 1.0\n Li Li1 4 0.16 0.5 0.45 1.0\n Mn Mn2 4 0.05 0.0 0.69 1.0\n O O3 4 0.03 0.5 0.81 1.0\n O O4 4 0.16 0.0 0.56 1.0\n", + "cif_p1": "data_KLiMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 5.87\n_cell_length_c 7.68\n_cell_angle_alpha 76.88\n_cell_angle_beta 76.87\n_cell_angle_gamma 72.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiMnO2\n_chemical_formula_sum 'K2 Li2 Mn2 O4'\n_cell_volume 144.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.16 0.31 0.37 1.0\n K K1 1 0.84 0.69 0.63 1.0\n Li Li2 1 0.34 0.38 0.95 1.0\n Li Li3 1 0.66 0.62 0.05 1.0\n Mn Mn4 1 0.95 0.9 0.19 1.0\n Mn Mn5 1 0.05 0.1 0.81 1.0\n O O6 1 0.53 0.24 0.69 1.0\n O O7 1 0.16 0.74 0.94 1.0\n O O8 1 0.84 0.26 0.06 1.0\n O O9 1 0.47 0.76 0.31 1.0\n", + "zmatrix": "K\nK 1 4.7\nLi 2 3.2 1 71\nLi 1 3.2 2 71 3 -180\nMn 4 2.7 2 43 1 167\nMn 3 2.7 1 43 2 -167\nO 6 2.1 3 53 1 36\nO 3 2.0 2 64 7 -145\nO 4 2.0 1 64 5 126\nO 5 2.1 4 53 2 -36", + "mbid": "mb-log-kvrh-07505", + "atom_sequences": "K K Li Li Mn Mn O O O O", + "atom_sequences_plusplus": "K K Li Li Mn Mn O O O O 3.49 5.87 7.68 76 76 72", + "crystal_text_llm": "3.5 5.9 7.7\n76 76 72\nK\n0.16 0.31 0.37\nK\n0.84 0.69 0.63\nLi\n0.34 0.38 0.95\nLi\n0.66 0.62 0.05\nMn\n0.95 0.90 0.19\nMn\n0.05 0.10 0.81\nO\n0.53 0.24 0.69\nO\n0.16 0.74 0.94\nO\n0.84 0.26 0.06\nO\n0.47 0.76 0.31", + "slices": "K K Li Li Mn Mn O O O O 0 8 - o o 0 8 o o o 0 4 - - o 0 4 o - o 0 4 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 9 - o o 0 9 o - o 0 9 o o o 0 3 - o o 0 3 o o o 0 0 + o o 0 1 - o o 0 7 o o - 0 2 o o - 1 6 o o o 1 6 o + o 1 6 + o o 1 5 + o o 1 5 o + o 1 5 + + o 1 8 o o + 1 3 o o + 1 2 o o o 1 2 + o o 1 9 o o o 1 9 + o o 1 1 + o o 1 7 o o o 1 7 + o o 1 4 o o o 2 8 - o + 2 8 o o + 2 7 o o o 2 6 o o o 3 7 o o - 3 7 + o - 3 9 o o o 3 8 o o o 4 9 o o o 4 9 + o o 4 7 + o - 4 8 o + o 5 7 o - o 5 6 - o o 5 6 o o o 5 8 - o + " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Sm@]56[Cu]781[Sm@@]2([Sm@]357)[Sm@]468\nO (2d) O1[Sm]2O[Sm@]34O[Sm]1O[Sm@](O2)(O3)O4\nSm (2e) [O][Sm]([O])([O])([O])([O])[O].[O].[O]", + "composition": "CuO4Sm2", + "cif_symmetrized": "data_Sm2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sm2CuO4\n_chemical_formula_sum 'Sm4 Cu2 O8'\n_cell_volume 187.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.0 0.35 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.0 1.0\n O O3 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Sm2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.67\n_cell_angle_alpha 107.17\n_cell_angle_beta 107.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2CuO4\n_chemical_formula_sum 'Sm2 Cu1 O4'\n_cell_volume 93.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm5 1 0.65 0.65 0.3 1.0\n Sm Sm6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nCu 1 3.3 2 74\nO 2 2.3 1 37 3 -90\nO 1 2.3 2 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 123", + "mbid": "mb-log-kvrh-07508", + "atom_sequences": "Sm Sm Cu O O O O", + "atom_sequences_plusplus": "Sm Sm Cu O O O O 3.94 3.94 6.67 107 107 90", + "crystal_text_llm": "3.9 3.9 6.7\n107 107 89\nSm\n0.65 0.65 0.30\nSm\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Sm Sm Cu O O O O 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o + 1 5 + o + 1 6 o o + 1 6 o + + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "P6_3/mmc\nGa (2a) [O][Ga]([O])[O].[O].[O].[O]\nAu (2c) [O][Au][O]\nO (4f) [Ga]O[Ga].[Ga].[Au]", + "composition": "Au2Ga2O4", + "cif_symmetrized": "data_GaAuO2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural GaAuO2\n_chemical_formula_sum 'Ga2 Au2 O4'\n_cell_volume 100.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 2 0.0 0.0 0.0 1.0\n Au Au1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.42 1.0\n", + "cif_p1": "data_GaAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAuO2\n_chemical_formula_sum 'Ga2 Au2 O4'\n_cell_volume 100.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.0 0.0 0.0 1.0\n Ga Ga5 1 0.0 0.0 0.5 1.0\n Au Au6 1 0.67 0.33 0.75 1.0\n Au Au7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.42 1.0\n O O1 1 0.67 0.33 0.92 1.0\n O O2 1 0.33 0.67 0.08 1.0\n O O3 1 0.67 0.33 0.58 1.0\n", + "zmatrix": "Ga\nGa 1 6.2\nAu 2 3.6 1 151\nAu 1 3.6 2 29 3 -60\nO 2 2.0 4 31 3 34\nO 3 2.1 2 151 5 130\nO 1 2.0 4 31 5 180\nO 2 2.0 3 31 5 50", + "mbid": "mb-log-kvrh-07525", + "atom_sequences": "Ga Ga Au Au O O O O", + "atom_sequences_plusplus": "Ga Ga Au Au O O O O 3.05 3.05 12.49 90 90 120", + "crystal_text_llm": "3.1 3.1 12.5\n90 90 120\nGa\n0.00 0.00 0.00\nGa\n0.00 0.00 0.50\nAu\n0.67 0.33 0.75\nAu\n0.33 0.67 0.25\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58", + "slices": "Ga Ga Au Au O O O O 0 6 - - o 0 6 o - o 0 6 o o o 0 5 - o - 0 5 - - - 0 5 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 7 o o o 2 5 o o o 3 6 o o o 3 4 o o o " + }, + { + "local_env": "R-3\nMn (2c) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nNa (2c) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6f) Cl[Mn].[Na].[Na].[Mn]", + "composition": "Cl6Mn2Na2", + "cif_symmetrized": "data_NaMnCl3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 18.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural NaMnCl3\n_chemical_formula_sum 'Na6 Mn6 Cl18'\n_cell_volume 721.04\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.15 1.0\n Mn Mn1 6 0.0 0.0 0.34 1.0\n Cl Cl2 18 0.01 0.64 0.92 1.0\n", + "cif_p1": "data_NaMnCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 7.36\n_cell_angle_alpha 53.64\n_cell_angle_beta 53.64\n_cell_angle_gamma 53.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnCl3\n_chemical_formula_sum 'Na2 Mn2 Cl6'\n_cell_volume 240.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.85 0.85 0.85 1.0\n Na Na1 1 0.15 0.15 0.15 1.0\n Mn Mn8 1 0.66 0.66 0.66 1.0\n Mn Mn9 1 0.34 0.34 0.34 1.0\n Cl Cl2 1 0.93 0.55 0.29 1.0\n Cl Cl3 1 0.29 0.93 0.55 1.0\n Cl Cl4 1 0.45 0.71 0.07 1.0\n Cl Cl5 1 0.07 0.45 0.71 1.0\n Cl Cl6 1 0.71 0.07 0.45 1.0\n Cl Cl7 1 0.55 0.29 0.93 1.0\n", + "zmatrix": "Na\nNa 1 13.4\nMn 1 3.7 2 0\nMn 2 3.7 3 0 1 90\nCl 3 2.5 4 59 1 84\nCl 3 2.5 5 95 4 -48\nCl 4 2.5 5 49 6 71\nCl 4 2.5 7 95 6 20\nCl 4 2.5 7 95 8 -96\nCl 3 2.5 6 95 5 -96", + "mbid": "mb-log-kvrh-07528", + "atom_sequences": "Na Na Mn Mn Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Na Na Mn Mn Cl Cl Cl Cl Cl Cl 7.36 7.36 7.36 53 53 53", + "crystal_text_llm": "7.4 7.4 7.4\n53 53 53\nNa\n0.85 0.85 0.85\nNa\n0.15 0.15 0.15\nMn\n0.66 0.66 0.66\nMn\n0.34 0.34 0.34\nCl\n0.93 0.55 0.29\nCl\n0.29 0.93 0.55\nCl\n0.45 0.71 0.07\nCl\n0.07 0.45 0.71\nCl\n0.71 0.07 0.45\nCl\n0.55 0.29 0.93", + "slices": "Na Na Mn Mn Cl Cl Cl Cl Cl Cl 0 6 o o + 0 4 o o + 0 8 o + o 0 9 o + o 0 7 + o o 0 5 + o o 1 8 - o o 1 4 - o o 1 6 o - o 1 5 o - o 1 7 o o - 1 9 o o - 2 9 o o o 2 5 o o o 2 6 o o + 2 4 o o o 2 7 + o o 2 8 o + o 3 5 o - o 3 4 - o o 3 7 o o o 3 9 o o - 3 8 o o o 3 6 o o o " + }, + { + "local_env": "I4_1/amd\nLi (2a) [Li][S].[S].[S].[S].[S].[S]\nDy (2b) [S][Dy]([S])([S])([S])([S])[S]\nS (4e) [Li][S]([Dy])([Dy])([Dy])[Li].[Li]", + "composition": "Dy2Li2S4", + "cif_symmetrized": "data_LiDyS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 11.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiDyS2\n_chemical_formula_sum 'Li4 Dy4 S8'\n_cell_volume 329.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.0 1.0\n Dy Dy1 4 0.0 0.0 0.5 1.0\n S S2 8 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_LiDyS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69\n_cell_length_b 10.25\n_cell_length_c 6.77\n_cell_angle_alpha 29.09\n_cell_angle_beta 55.38\n_cell_angle_gamma 41.35\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiDyS2\n_chemical_formula_sum 'Li2 Dy2 S4'\n_cell_volume 164.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li2 1 0.0 0.0 0.0 1.0\n Li Li3 1 0.75 0.5 0.0 1.0\n Dy Dy0 1 0.25 0.5 0.0 1.0\n Dy Dy1 1 0.5 0.0 0.0 1.0\n S S4 1 0.0 0.5 0.49 1.0\n S S5 1 0.5 0.5 0.51 1.0\n S S6 1 0.25 0.0 0.49 1.0\n S S7 1 0.75 1.0 0.51 1.0\n", + "zmatrix": "Li\nLi 1 10.2\nDy 2 3.8 1 19\nDy 1 3.8 3 30 2 0\nS 3 2.7 2 90 4 145\nS 2 2.8 5 55 3 -180\nS 3 2.7 4 45 5 0\nS 6 6.7 2 115 5 -162", + "mbid": "mb-log-kvrh-07530", + "atom_sequences": "Li Li Dy Dy S S S S", + "atom_sequences_plusplus": "Li Li Dy Dy S S S S 7.69 10.25 6.77 29 55 41", + "crystal_text_llm": "7.7 10.2 6.8\n29 55 41\nLi\n0.00 0.00 0.00\nLi\n0.75 0.50 0.00\nDy\n0.25 0.50 0.00\nDy\n0.50 0.00 0.00\nS\n0.00 0.50 0.49\nS\n0.50 0.50 0.51\nS\n0.25 0.00 0.49\nS\n0.75 1.00 0.51", + "slices": "Li Li Dy Dy S S S S 0 4 o - o 0 4 o o - 0 7 - - o 0 5 - o - 0 5 o - o 0 6 o o - 1 7 o - o 1 7 o o - 1 5 o o o 1 6 o + - 1 6 + o o 1 4 + o - 2 6 o o o 2 6 o + - 2 7 - o - 2 7 o - o 2 4 o o o 2 5 o o - 3 5 o - o 3 5 o o - 3 4 o o - 3 4 + - o 3 6 o o o 3 7 o - - " + }, + { + "local_env": "P-3m1\nMg (1a) [Al]1[C][Al][C]([Al][C]1)[Mg][C]1[Al][C][Al][C][Al]1\nAl (2d) [Al]1[C][Al]2345C1([Al]2[C]5)[Al]3[C]4\nC (2d) [Mg]1[Al@]23[Mg][Al@]45[Al@@]62[Al@]1([C@@]346)[Mg]5", + "composition": "C2Al2Mg", + "cif_symmetrized": "data_Mg(AlC)2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg(AlC)2\n_chemical_formula_sum 'Mg1 Al2 C2'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Al Al1 2 0.33 0.67 0.35 1.0\n C C2 2 0.33 0.67 0.73 1.0\n", + "cif_p1": "data_Mg(AlC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(AlC)2\n_chemical_formula_sum 'Mg1 Al2 C2'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.33 0.67 0.35 1.0\n Al Al4 1 0.67 0.33 0.65 1.0\n C C0 1 0.67 0.33 0.27 1.0\n C C1 1 0.33 0.67 0.73 1.0\n", + "zmatrix": "Mg\nAl 1 2.8\nAl 2 2.6 1 103\nC 2 2.0 3 55 1 -38\nC 3 2.0 2 55 4 -180", + "mbid": "mb-log-kvrh-07537", + "atom_sequences": "Mg Al Al C C", + "atom_sequences_plusplus": "Mg Al Al C C 3.39 3.39 5.82 90 90 120", + "crystal_text_llm": "3.4 3.4 5.8\n90 90 119\nMg\n0.00 0.00 0.00\nAl\n0.33 0.67 0.35\nAl\n0.67 0.33 0.65\nC\n0.67 0.33 0.27\nC\n0.33 0.67 0.73", + "slices": "Mg Al Al C C 0 4 - - - 0 4 o - - 0 4 o o - 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o o o 2 4 o o o 2 4 o - o 2 4 + o o 2 3 o o o " + }, + { + "local_env": "I4/mmm\nMg (1a) [H].[H].[H].[H].[MgH2]\nH (2c) [H].[MgH2].[MgH2]\nCs (2e) [H].[H].[H].[H].[H].[H].[H].[H].[CsH]\nH (2e) [MgH]", + "composition": "Cs2H4Mg", + "cif_symmetrized": "data_Cs2MgH4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 14.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs2MgH4\n_chemical_formula_sum 'Cs4 Mg2 H8'\n_cell_volume 279.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.36 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n H H2 4 0.0 0.0 0.13 1.0\n H H3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Cs2MgH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 8.09\n_cell_angle_alpha 105.51\n_cell_angle_beta 105.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2MgH4\n_chemical_formula_sum 'Cs2 Mg1 H4'\n_cell_volume 139.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs5 1 0.64 0.64 0.29 1.0\n Cs Cs6 1 0.36 0.36 0.71 1.0\n Mg Mg4 1 0.0 0.0 0.0 1.0\n H H0 1 0.0 0.5 0.0 1.0\n H H1 1 0.5 0.0 0.0 1.0\n H H2 1 0.87 0.87 0.74 1.0\n H H3 1 0.13 0.13 0.26 1.0\n", + "zmatrix": "Cs\nCs 1 4.4\nMg 1 3.7 2 81\nH 3 2.2 1 55 2 120\nH 3 2.2 4 90 1 -45\nH 2 3.1 1 50 5 150\nH 3 2.0 5 90 4 -90", + "mbid": "mb-log-kvrh-07541", + "atom_sequences": "Cs Cs Mg H H H H", + "atom_sequences_plusplus": "Cs Cs Mg H H H H 4.32 4.32 8.09 105 105 90", + "crystal_text_llm": "4.3 4.3 8.1\n105 105 89\nCs\n0.64 0.64 0.29\nCs\n0.36 0.36 0.71\nMg\n0.00 0.00 0.00\nH\n0.00 0.50 0.00\nH\n0.50 0.00 0.00\nH\n0.87 0.87 0.74\nH\n0.13 0.13 0.26", + "slices": "Cs Cs Mg H H H H 0 4 o o o 0 4 o + o 0 3 o o o 0 3 + o o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 o o o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 o o + 1 3 + o + 1 4 o o + 1 4 o + + 2 5 - - - 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 6 o o o " + }, + { + "local_env": "C2/c\nAg (2a) [O][Ag]([O])([O])[O]\nRb (2e) [O][Rb].[O].[O].[O].[O].[O]\nO (4f) [Ag]O[Ag]", + "composition": "Ag2O4Rb2", + "cif_symmetrized": "data_RbAgO2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.07\n_cell_length_b 9.38\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb4 Ag4 O8'\n_cell_volume 373.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.35 0.25 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n O O2 8 0.2 0.05 0.33 1.0\n", + "cif_p1": "data_RbAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 5.94\n_cell_angle_alpha 101.04\n_cell_angle_beta 101.04\n_cell_angle_gamma 106.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb2 Ag2 O4'\n_cell_volume 186.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.65 0.35 0.25 1.0\n Rb Rb1 1 0.35 0.65 0.75 1.0\n Ag Ag2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.0 0.0 0.5 1.0\n O O4 1 0.15 0.25 0.33 1.0\n O O5 1 0.25 0.15 0.83 1.0\n O O6 1 0.85 0.75 0.67 1.0\n O O7 1 0.75 0.85 0.17 1.0\n", + "zmatrix": "Rb\nRb 1 4.0\nAg 1 3.6 2 79\nAg 3 3.0 2 47 1 120\nO 4 2.0 3 43 2 -4\nO 4 2.0 2 53 5 143\nO 1 2.9 2 46 5 -180\nO 1 2.9 7 64 5 105", + "mbid": "mb-log-kvrh-07542", + "atom_sequences": "Rb Rb Ag Ag O O O O", + "atom_sequences_plusplus": "Rb Rb Ag Ag O O O O 5.87 5.87 5.94 101 101 106", + "crystal_text_llm": "5.9 5.9 5.9\n101 101 105\nRb\n0.65 0.35 0.25\nRb\n0.35 0.65 0.75\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nO\n0.15 0.25 0.33\nO\n0.25 0.15 0.83\nO\n0.85 0.75 0.67\nO\n0.75 0.85 0.17", + "slices": "Rb Rb Ag Ag O O O O 0 5 o o - 0 4 o o o 0 4 + o o 0 7 o o o 0 7 o - o 0 6 o o o 1 4 o o o 1 6 - o o 1 6 o o o 1 5 o + o 1 5 o o o 1 7 o o + 2 6 - - - 2 7 - - o 2 5 o o - 2 4 o o o 3 7 - - o 3 6 - - o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "P-3m1\nSe (1a) [Pb][Se][Pb].[Pb].[Pb].[Pb].[Pb]\nBi (2c) [Se][Bi]([Se])[Se].[Se].[Se].[Se]\nSe (2d) [Bi][Se][Bi].[Se].[Se].[Se].[Bi]\nSe (2d) [Pb][Se][Pb].[Pb].[Bi].[Bi].[Bi]\nPb (2d) [Se][Pb]([Se])([Se])[Se].[Se].[Se]", + "composition": "Bi2Pb2Se5", + "cif_symmetrized": "data_Bi2Pb2Se5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Bi2Pb2Se5\n_chemical_formula_sum 'Bi2 Pb2 Se5'\n_cell_volume 267.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.0 0.0 0.33 1.0\n Pb Pb1 2 0.33 0.67 0.11 1.0\n Se Se2 2 0.33 0.67 0.78 1.0\n Se Se3 2 0.33 0.67 0.42 1.0\n Se Se4 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Bi2Pb2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2Pb2Se5\n_chemical_formula_sum 'Bi2 Pb2 Se5'\n_cell_volume 267.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.67 1.0\n Bi Bi1 1 0.0 0.0 0.33 1.0\n Pb Pb2 1 0.33 0.67 0.11 1.0\n Pb Pb3 1 0.67 0.33 0.89 1.0\n Se Se4 1 0.67 0.33 0.58 1.0\n Se Se5 1 0.33 0.67 0.78 1.0\n Se Se6 1 0.67 0.33 0.22 1.0\n Se Se7 1 0.0 0.0 0.0 1.0\n Se Se8 1 0.33 0.67 0.42 1.0\n", + "zmatrix": "Bi\nBi 1 5.6\nPb 2 4.5 1 147\nPb 1 4.5 2 147 3 -60\nSe 1 2.9 2 59 4 0\nSe 4 3.1 1 44 5 90\nSe 3 3.1 2 44 5 57\nSe 3 3.1 7 93 2 -93\nSe 2 2.9 5 48 7 -83", + "mbid": "mb-log-kvrh-07546", + "atom_sequences": "Bi Bi Pb Pb Se Se Se Se Se", + "atom_sequences_plusplus": "Bi Bi Pb Pb Se Se Se Se Se 4.28 4.28 16.87 90 90 120", + "crystal_text_llm": "4.3 4.3 16.9\n90 90 120\nBi\n0.00 0.00 0.67\nBi\n0.00 0.00 0.33\nPb\n0.33 0.67 0.11\nPb\n0.67 0.33 0.89\nSe\n0.67 0.33 0.58\nSe\n0.33 0.67 0.78\nSe\n0.67 0.33 0.22\nSe\n0.00 0.00 0.00\nSe\n0.33 0.67 0.42", + "slices": "Bi Bi Pb Pb Se Se Se Se Se 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 8 - - o 1 8 o - o 1 8 o o o 1 6 - o o 1 6 - - o 1 6 o o o 2 6 - o o 2 6 o o o 2 6 o + o 2 7 o + o 2 7 o o o 2 7 + + o 3 7 o o + 3 7 + o + 3 7 + + + 3 5 o o o 3 5 o - o 3 5 + o o " + }, + { + "local_env": "C2/m\nSi (2i) [Sc]1234[Sc@]56[Sc]782[Si]29%101[Si]135[Sc]359[Ru]472[Sc]2%103[Sc@]68[Sc@]152\nSc (2i) [Sc]12[Ru]3456[Si@]72[Sc]2896[Si]6%104[Sc]3[Si@@]34[Sc]%11%1256[Si@@]51[Sc@]13[Ru@@]35[Si]72%11[Ru]293[Si]8%10%12[Ru@@]412\nSc (2i) [Sc]12[Sc@]34[Si]562[Sc]2789[Si@]%101[Sc]1%11%12[Si]%137%10[Ru@@]73[Si]342[Sc@@]26[Sc]5[Si@]8%11[Si]49%12[Sc]1%137[Ru@]324\nRu (2i) [Sc]12[Si]3[Sc]4[Si]562[Sc@@]21[Si@]17[Ru]8935[Sc]3521[Sc@]46[Si@@]95[Sc@@]783\nSi (2i) [Si]1234[Sc@]56[Sc@@]72[Ru]286[Si]69%104[Sc]4%113[Sc@]31[Sc]526[Ru]943[Ru]78%10%11", + "composition": "Ru2Sc4Si4", + "cif_symmetrized": "data_Sc2Si2Ru\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.1\n_cell_length_b 4.09\n_cell_length_c 9.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Sc2Si2Ru\n_chemical_formula_sum 'Sc8 Si8 Ru4'\n_cell_volume 346.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.0 0.0 0.68 1.0\n Sc Sc1 4 0.18 0.0 0.11 1.0\n Si Si2 4 0.01 0.5 0.88 1.0\n Si Si3 4 0.14 0.5 0.56 1.0\n Ru Ru4 4 0.23 0.5 0.37 1.0\n", + "cif_p1": "data_Sc2Si2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 5.45\n_cell_length_c 8.66\n_cell_angle_alpha 81.37\n_cell_angle_beta 76.35\n_cell_angle_gamma 67.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Si2Ru\n_chemical_formula_sum 'Sc4 Si4 Ru2'\n_cell_volume 173.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.82 0.26 0.11 1.0\n Sc Sc5 1 0.0 0.67 0.32 1.0\n Sc Sc6 1 0.18 0.74 0.89 1.0\n Sc Sc7 1 1.0 0.33 0.68 1.0\n Si Si0 1 0.49 0.15 0.88 1.0\n Si Si1 1 0.36 0.71 0.56 1.0\n Si Si2 1 0.51 0.85 0.12 1.0\n Si Si3 1 0.64 0.29 0.44 1.0\n Ru Ru8 1 0.73 0.91 0.63 1.0\n Ru Ru9 1 0.27 0.09 0.37 1.0\n", + "zmatrix": "Sc\nSc 1 3.5\nSc 2 5.2 1 109\nSc 3 3.5 1 44 2 180\nSi 4 2.8 3 56 2 -93\nSi 3 2.8 2 23 4 39\nSi 2 2.8 1 56 6 80\nSi 6 2.5 1 30 4 -45\nRu 6 2.4 4 66 3 78\nRu 8 2.4 2 66 1 -78", + "mbid": "mb-log-kvrh-07547", + "atom_sequences": "Sc Sc Sc Sc Si Si Si Si Ru Ru", + "atom_sequences_plusplus": "Sc Sc Sc Sc Si Si Si Si Ru Ru 4.09 5.45 8.66 81 76 67", + "crystal_text_llm": "4.1 5.4 8.7\n81 76 67\nSc\n0.82 0.26 0.11\nSc\n0.00 0.67 0.32\nSc\n0.18 0.74 0.89\nSc\n1.00 0.33 0.68\nSi\n0.49 0.15 0.88\nSi\n0.36 0.71 0.56\nSi\n0.51 0.85 0.12\nSi\n0.64 0.29 0.44\nRu\n0.73 0.91 0.63\nRu\n0.27 0.09 0.37", + "slices": "Sc Sc Sc Sc Si Si Si Si Ru Ru 0 4 o o - 0 4 + o - 0 6 o - o 0 6 o o o 0 6 + - o 0 1 + - o 0 1 o o o 0 1 + o o 0 9 o o o 0 9 + o o 0 7 o o o 0 2 + - - 1 9 o o o 1 9 - + o 1 9 o + o 1 7 - o o 1 7 - + o 1 7 o o o 1 3 - o o 1 6 - o o 1 6 o o o 1 8 - o o 1 5 - o o 1 5 o o o 2 3 - o o 2 3 o o o 2 3 - + o 2 4 - + o 2 4 o o o 2 4 o + o 2 8 - o o 2 8 o o o 2 6 - o + 2 6 o o + 2 5 o o o 3 7 o o o 3 7 + o o 3 8 o - o 3 8 + - o 3 8 o o o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 + - o 3 5 + o o 3 9 + o o 4 6 o - + 4 8 o - o 5 8 - o o 5 8 o o o 5 7 o o o 5 9 o + o 6 9 o + o 7 9 o o o 7 9 + o o 7 8 o - o " + }, + { + "local_env": "Pa-3\nMg (4a) [Te][Mg][Te].[Te].[Te].[Te].[Te]\nTe (8c) [Mg][Te][Te].[Mg].[Mg]", + "composition": "Mg4Te8", + "cif_symmetrized": "data_MgTe2\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural MgTe2\n_chemical_formula_sum 'Mg4 Te8'\n_cell_volume 359.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Te Te1 8 0.11 0.61 0.89 1.0\n", + "cif_p1": "data_MgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2\n_chemical_formula_sum 'Mg4 Te8'\n_cell_volume 359.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.5 0.5 0.0 1.0\n Mg Mg3 1 0.0 0.5 0.5 1.0\n Te Te4 1 0.39 0.39 0.39 1.0\n Te Te5 1 0.11 0.61 0.89 1.0\n Te Te6 1 0.89 0.11 0.61 1.0\n Te Te7 1 0.61 0.89 0.11 1.0\n Te Te8 1 0.61 0.61 0.61 1.0\n Te Te9 1 0.89 0.39 0.11 1.0\n Te Te10 1 0.11 0.89 0.39 1.0\n Te Te11 1 0.39 0.11 0.89 1.0\n", + "zmatrix": "Mg\nMg 1 5.0\nMg 2 5.0 1 60\nMg 3 5.0 1 60 2 -71\nTe 2 3.0 4 32 3 24\nTe 4 3.0 5 94 2 83\nTe 2 3.0 5 94 3 83\nTe 3 3.0 5 94 4 83\nTe 5 2.8 8 65 6 -54\nTe 3 3.0 5 86 8 85\nTe 4 3.0 6 86 5 -85\nTe 2 3.0 5 86 7 85", + "mbid": "mb-log-kvrh-07564", + "atom_sequences": "Mg Mg Mg Mg Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "Mg Mg Mg Mg Te Te Te Te Te Te Te Te 7.11 7.11 7.11 90 90 90", + "crystal_text_llm": "7.1 7.1 7.1\n90 90 90\nMg\n0.00 0.00 0.00\nMg\n0.50 0.00 0.50\nMg\n0.50 0.50 0.00\nMg\n0.00 0.50 0.50\nTe\n0.39 0.39 0.39\nTe\n0.11 0.61 0.89\nTe\n0.89 0.11 0.61\nTe\n0.61 0.89 0.11\nTe\n0.61 0.61 0.61\nTe\n0.89 0.39 0.11\nTe\n0.11 0.89 0.39\nTe\n0.39 0.11 0.89", + "slices": "Mg Mg Mg Mg Te Te Te Te Te Te Te Te 0 7 - - o 0 6 - o - 0 9 - o o 0 5 o - - 0 10 o - o 0 11 o o - 1 10 o - o 1 4 o o o 1 11 o o o 1 7 o - o 1 8 o - o 1 6 o o o 2 11 o o - 2 4 o o o 2 5 o o - 2 9 o o o 2 8 o o - 2 7 o o o 3 9 - o o 3 6 - o o 3 8 - o o 3 4 o o o 3 10 o o o 3 5 o o o 4 8 o o o 5 9 - o + 6 10 + - o 7 11 o + - " + }, + { + "local_env": "P6/mmm\nPr (1a) [Ni]1234[Al]567[Al]891[Pr]1%10%116[Al]6%127[Ni]7%135[Al]5%143[Al]3%152[Ni]2%168[Pr]8%1747[Ni]47%18[Al]%19%20%10[Al]912[Ni]18%19[Al]2%15%16[Pr]8953[Al]3%13%14[Ni]6%17([Al]%11%124%20)[Al]783[Al]%18129\nNi (2c) [Ni]123[Pr]4567[Al]89%102[Pr]2%11%121[Al]1%1334[Al]34%146[Ni]65[Al]5%1578[Al]789%12[Ni]92[Al]%1113([Ni]%10%13457)[Pr]%146%1589\nAl (3g) [Al]1234[Pr]567[Pr]891[Ni]1%103[Al]3%11%122[Ni]245[Pr]453[Ni]3%137[Al]7%1468[Ni]69([Pr]1%114[Al]5%13%146)[Al]%10%12237", + "composition": "Al3Ni2Pr", + "cif_symmetrized": "data_PrAl3Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PrAl3Ni2\n_chemical_formula_sum 'Pr1 Al3 Ni2'\n_cell_volume 100.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Ni Ni2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_PrAl3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrAl3Ni2\n_chemical_formula_sum 'Pr1 Al3 Ni2'\n_cell_volume 100.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Pr\nAl 1 3.4\nAl 2 2.7 1 66\nAl 3 2.7 1 66 2 -142\nNi 2 2.5 3 58 1 70\nNi 3 2.5 4 58 1 70", + "mbid": "mb-log-kvrh-07565", + "atom_sequences": "Pr Al Al Al Ni Ni", + "atom_sequences_plusplus": "Pr Al Al Al Ni Ni 5.37 5.37 4.02 90 90 120", + "crystal_text_llm": "5.4 5.4 4.0\n90 90 120\nPr\n0.00 0.00 0.00\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.50\nAl\n0.00 0.50 0.50\nNi\n0.67 0.33 0.00\nNi\n0.33 0.67 0.00", + "slices": "Pr Al Al Al Ni Ni 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 3 o - o 1 3 + o o 1 2 o o o 1 2 o - o 1 5 o - o 1 5 o - + 1 4 o o o 1 4 o o + 2 5 o o o 2 5 o o + 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + " + }, + { + "local_env": "P6_3mc\nO (2b) [Cd]O[Cd].[Cd].[Cd]\nCd (2b) [O][Cd]([O])([O])[O]", + "composition": "Cd2O2", + "cif_symmetrized": "data_CdO\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural CdO\n_chemical_formula_sum 'Cd2 O2'\n_cell_volume 68.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.33 0.67 1.0 1.0\n O O1 2 0.33 0.67 0.39 1.0\n", + "cif_p1": "data_CdO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdO\n_chemical_formula_sum 'Cd2 O2'\n_cell_volume 68.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd2 1 0.67 0.33 0.5 1.0\n Cd Cd3 1 0.33 0.67 1.0 1.0\n O O0 1 0.67 0.33 0.89 1.0\n O O1 1 0.33 0.67 0.39 1.0\n", + "zmatrix": "Cd\nCd 1 3.6\nO 2 2.2 1 36\nO 1 2.2 2 71 3 -180", + "mbid": "mb-log-kvrh-07570", + "atom_sequences": "Cd Cd O O", + "atom_sequences_plusplus": "Cd Cd O O 3.68 3.68 5.83 90 90 120", + "crystal_text_llm": "3.7 3.7 5.8\n90 90 120\nCd\n0.67 0.33 0.50\nCd\n0.33 0.67 1.00\nO\n0.67 0.33 0.89\nO\n0.33 0.67 0.39", + "slices": "Cd Cd O O 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o o + " + }, + { + "local_env": "C2\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nO (1b) [C]=O\nC (1b) [O]C(=O)[O]\nO (2c) [C]=O\nO (2c) [C]=O\nO (2c) [C]=O\nO (2c) [C]=O\nC (2c) [O]C(=O)[O]\nCa (2c) [O][Ca][O].[O].[O].[O].[O]", + "composition": "C3Ca3O9", + "cif_symmetrized": "data_CaCO3\n_symmetry_space_group_name_H-M C2\n_cell_length_a 8.75\n_cell_length_b 5.01\n_cell_length_c 8.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca6 C6 O18'\n_cell_volume 383.26\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.17 0.49 0.33 1.0\n Ca Ca1 2 0.0 0.98 0.0 1.0\n C C2 4 0.17 0.48 0.83 1.0\n C C3 2 0.0 0.99 0.5 1.0\n O O4 4 0.04 0.61 0.83 1.0\n O O5 4 0.13 0.86 0.5 1.0\n O O6 4 0.17 0.22 0.83 1.0\n O O7 4 0.2 0.11 0.17 1.0\n O O8 2 0.0 0.25 0.5 1.0\n", + "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.04\n_cell_length_c 8.74\n_cell_angle_alpha 90.65\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca3 C3 O9'\n_cell_volume 191.63\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.68 0.33 0.33 1.0\n Ca Ca1 1 0.02 0.0 0.0 1.0\n Ca Ca2 1 0.35 0.67 0.67 1.0\n C C3 1 0.35 0.66 0.17 1.0\n C C4 1 0.69 0.34 0.83 1.0\n C C5 1 0.01 0.0 0.5 1.0\n O O6 1 0.95 0.34 0.83 1.0\n O O7 1 0.69 0.6 0.83 1.0\n O O8 1 0.43 0.08 0.83 1.0\n O O9 1 0.35 0.92 0.17 1.0\n O O10 1 0.27 0.26 0.5 1.0\n O O11 1 0.01 0.74 0.5 1.0\n O O12 1 0.09 0.4 0.17 1.0\n O O13 1 0.61 0.66 0.17 1.0\n O O14 1 0.75 0.0 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.1 2 105\nC 1 3.2 2 51 3 -51\nC 3 3.3 1 71 4 -179\nC 3 3.3 1 51 4 91\nO 5 1.3 3 142 1 54\nO 5 1.3 7 120 3 -42\nO 5 1.3 7 120 8 -180\nO 4 1.3 2 140 1 180\nO 6 1.3 3 39 1 0\nO 3 2.4 10 44 11 -108\nO 4 1.3 10 120 2 -48\nO 4 1.3 13 120 10 -180\nO 1 2.4 11 86 7 41", + "mbid": "mb-log-kvrh-07582", + "atom_sequences": "Ca Ca Ca C C C O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca C C C O O O O O O O O O 5.01 5.04 8.74 90 90 119", + "crystal_text_llm": "5.0 5.0 8.7\n90 90 119\nCa\n0.68 0.33 0.33\nCa\n0.02 0.00 0.00\nCa\n0.35 0.67 0.67\nC\n0.35 0.66 0.17\nC\n0.69 0.34 0.83\nC\n0.01 0.00 0.50\nO\n0.95 0.34 0.83\nO\n0.69 0.60 0.83\nO\n0.43 0.08 0.83\nO\n0.35 0.92 0.17\nO\n0.27 0.26 0.50\nO\n0.01 0.74 0.50\nO\n0.09 0.40 0.17\nO\n0.61 0.66 0.17\nO\n0.75 0.00 0.50", + "slices": "Ca Ca Ca C C C O O O O O O O O O 0 9 o - o 0 10 o o o 0 13 o o o 0 14 o o o 0 12 + o o 0 11 + o o 1 7 - - - 1 13 - - o 1 6 - o - 1 12 o o o 1 9 o - o 1 8 o o - 2 6 - o o 2 11 o o o 2 8 o + o 2 10 o o o 2 7 o o o 2 14 o + o 3 12 o o o 3 9 o o o 3 13 o o o 4 8 o o o 4 7 o o o 4 6 o o o 5 14 - o o 5 11 o - o 5 10 o o o " + }, + { + "local_env": "Pnma\nSr (4c) [Sr]1[Si]2[Sr][Si@]34[Sr][Si@]52[Sr][Si@]2([Si@]63[Sr][Si@]1([Sr][Si]5[Sr]2)[Sr]6)[Sr]4\nSi (4c) [Sr][Si]1([Sr])([Sr])([Sr])[Si]2[Sr][Si]1[Sr]2.[Sr]", + "composition": "Si4Sr4", + "cif_symmetrized": "data_SrSi\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.91\n_cell_length_b 4.05\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr4 Si4'\n_cell_volume 221.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.18 0.25 0.11 1.0\n Si Si1 4 0.03 0.25 0.61 1.0\n", + "cif_p1": "data_SrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.14\n_cell_length_c 8.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr4 Si4'\n_cell_volume 221.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.25 0.39 0.68 1.0\n Sr Sr5 1 0.75 0.61 0.32 1.0\n Sr Sr6 1 0.75 0.89 0.82 1.0\n Sr Sr7 1 0.25 0.11 0.18 1.0\n Si Si0 1 0.25 0.89 0.53 1.0\n Si Si1 1 0.75 0.11 0.47 1.0\n Si Si2 1 0.75 0.39 0.97 1.0\n Si Si3 1 0.25 0.61 0.03 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nSr 1 3.9 2 74\nSr 2 3.9 1 74 3 180\nSi 3 3.3 2 43 1 -75\nSi 4 3.3 1 43 2 75\nSi 1 3.3 3 55 6 83\nSi 2 3.3 4 55 5 -83", + "mbid": "mb-log-kvrh-07591", + "atom_sequences": "Sr Sr Sr Sr Si Si Si Si", + "atom_sequences_plusplus": "Sr Sr Sr Sr Si Si Si Si 4.05 6.14 8.91 90 90 90", + "crystal_text_llm": "4.1 6.1 8.9\n90 90 90\nSr\n0.25 0.39 0.68\nSr\n0.75 0.61 0.32\nSr\n0.75 0.89 0.82\nSr\n0.25 0.11 0.18\nSi\n0.25 0.89 0.53\nSi\n0.75 0.11 0.47\nSi\n0.75 0.39 0.97\nSi\n0.25 0.61 0.03", + "slices": "Sr Sr Sr Sr Si Si Si Si 0 5 - o o 0 5 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o o 0 1 o o o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 7 o o o 1 7 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 7 o o + 2 7 + o + 2 4 o o o 2 4 + o o 2 3 o + + 2 3 + + + 2 6 o o o 2 6 o + o 2 5 o + o 3 5 - o o 3 5 o o o 3 6 - o - 3 6 o o - 3 7 o - o 3 7 o o o 3 4 o - o 4 5 - + o 4 5 o + o 6 7 o o + 6 7 + o + " + }, + { + "local_env": "I4/mmm\nHg (1a) [Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]", + "composition": "Hg", + "cif_symmetrized": "data_Hg\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg2\n_cell_volume 61.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 74.04\n_cell_angle_beta 58.38\n_cell_angle_gamma 58.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg1\n_cell_volume 30.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hg", + "mbid": "mb-log-kvrh-07599", + "atom_sequences": "Hg", + "atom_sequences_plusplus": "Hg 3.6 3.44 3.44 74 58 58", + "crystal_text_llm": "3.6 3.4 3.4\n74 58 58\nHg\n0.00 0.00 0.00", + "slices": "Hg 0 0 o + o 0 0 + - o 0 0 + o o 0 0 + o - 0 0 o o + " + }, + { + "local_env": "Pm-3m\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCd (1b) Cl[Cd](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Cd].[Cd]", + "composition": "CdCl3Cs", + "cif_symmetrized": "data_CsCdCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CsCdCl3\n_chemical_formula_sum 'Cs1 Cd1 Cl3'\n_cell_volume 151.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_CsCdCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdCl3\n_chemical_formula_sum 'Cs1 Cd1 Cl3'\n_cell_volume 151.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Cs\nCd 1 4.6\nCl 2 2.7 1 55\nCl 2 2.7 3 90 1 45\nCl 2 2.7 4 90 1 45", + "mbid": "mb-log-kvrh-07601", + "atom_sequences": "Cs Cd Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cd Cl Cl Cl 5.33 5.33 5.33 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", + "slices": "Cs Cd Cl Cl Cl 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]1C12[Nb]2[Nb]1[Nb]2\nAl (2c) [Al]1[Nb]234[Al][Nb]561[Al]1784[Nb]492[Nb]231[Al][Nb]57([Nb]68([Al]4)[Al]9)[Al]2\nNb (4e) [C][Nb]([Al])([Al])([Al])([C])[C]\nNb (4f) [C][Nb]([C])([C])([C])([C])[C]\nC (4f) [Nb]C12[Nb][Nb]3[Nb]2[Nb]3[Nb]1", + "composition": "C6Al2Nb8", + "cif_symmetrized": "data_Nb4AlC3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 24.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nb4AlC3\n_chemical_formula_sum 'Nb8 Al2 C6'\n_cell_volume 210.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.16 1.0\n Nb Nb1 4 0.33 0.67 0.44 1.0\n Al Al2 2 0.33 0.67 0.25 1.0\n C C3 4 0.33 0.67 0.89 1.0\n C C4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Nb4AlC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 24.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4AlC3\n_chemical_formula_sum 'Nb8 Al2 C6'\n_cell_volume 210.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb8 1 0.0 0.0 0.34 1.0\n Nb Nb9 1 0.0 0.0 0.84 1.0\n Nb Nb10 1 0.0 0.0 0.66 1.0\n Nb Nb11 1 0.0 0.0 0.16 1.0\n Nb Nb12 1 0.33 0.67 0.44 1.0\n Nb Nb13 1 0.67 0.33 0.94 1.0\n Nb Nb14 1 0.67 0.33 0.56 1.0\n Nb Nb15 1 0.33 0.67 0.06 1.0\n Al Al6 1 0.67 0.33 0.75 1.0\n Al Al7 1 0.33 0.67 0.25 1.0\n C C0 1 0.67 0.33 0.39 1.0\n C C1 1 0.33 0.67 0.89 1.0\n C C2 1 0.33 0.67 0.61 1.0\n C C3 1 0.0 0.0 0.0 1.0\n C C4 1 0.67 0.33 0.11 1.0\n C C5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Nb\nNb 1 12.2\nNb 2 4.5 1 0\nNb 1 4.5 3 180 2 0\nNb 1 3.1 3 36 4 0\nNb 2 3.1 3 144 5 -60\nNb 3 3.1 5 31 1 91\nNb 4 3.1 1 144 5 0\nAl 2 2.9 3 39 7 0\nAl 4 2.9 1 39 8 0\nC 1 2.2 5 47 10 89\nC 2 2.2 6 47 9 -89\nC 3 2.2 7 47 9 89\nC 8 2.3 4 90 10 180\nC 4 2.2 8 47 14 91\nC 7 2.3 5 44 11 -90", + "mbid": "mb-log-kvrh-07604", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Al Al C C C C C C", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Al Al C C C C C C 3.16 3.16 24.37 90 90 120", + "crystal_text_llm": "3.2 3.2 24.4\n90 90 120\nNb\n0.00 0.00 0.34\nNb\n0.00 0.00 0.84\nNb\n0.00 0.00 0.66\nNb\n0.00 0.00 0.16\nNb\n0.33 0.67 0.44\nNb\n0.67 0.33 0.94\nNb\n0.67 0.33 0.56\nNb\n0.33 0.67 0.06\nAl\n0.67 0.33 0.75\nAl\n0.33 0.67 0.25\nC\n0.67 0.33 0.39\nC\n0.33 0.67 0.89\nC\n0.33 0.67 0.61\nC\n0.00 0.00 0.00\nC\n0.67 0.33 0.11\nC\n0.00 0.00 0.50", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Al Al C C C C C C 0 10 - o o 0 10 - - o 0 10 o o o 0 9 o - o 0 9 o o o 0 9 - - o 1 11 - - o 1 11 o - o 1 11 o o o 1 8 o o o 1 8 - o o 1 8 - - o 2 12 - - o 2 12 o - o 2 12 o o o 2 8 o o o 2 8 - o o 2 8 - - o 3 14 - o o 3 14 - - o 3 14 o o o 3 9 o - o 3 9 o o o 3 9 - - o 4 10 - o o 4 10 o o o 4 10 o + o 4 15 o + o 4 15 o o o 4 15 + + o 5 13 o o + 5 13 + o + 5 13 + + + 5 11 o o o 5 11 o - o 5 11 + o o 6 15 o o o 6 15 + o o 6 15 + + o 6 12 o o o 6 12 o - o 6 12 + o o 7 14 - o o 7 14 o o o 7 14 o + o 7 13 o + o 7 13 o o o 7 13 + + o 8 8 + + o 8 8 o + o 8 8 + o o 9 9 + + o 9 9 o + o 9 9 + o o " + }, + { + "local_env": "Cmcm\nV (2c) [Ir]12[Ir]3[Ir]456[Ir]782[V]29%104[Ir]4%111[Ir]132[V]24[Ir]79%11[V]58[Ir]6%1012\nV (2c) [V]12345[Ir]6789[Ir]%10%11%121[V]1%136[V]6%14%153[Ir]34([V]4%16%172[Ir]56([Ir@@]81%14)[Ir@@]9%16[V]7%104[Ir@]%123%17)[Ir@]%11%13%15\nIr (4g) [Ir]12345[V]6789[V]%10%11%124[V]4%13%141[V]156([Ir@]57[V]67%153[V]3%162([Ir@@]%131[V@@]5%15%16)[Ir@@]%12%14[V@]73[Ir@@]8%106)[Ir@]9%114", + "composition": "Ir4V4", + "cif_symmetrized": "data_VIr\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 7.04\n_cell_length_b 7.8\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural VIr\n_chemical_formula_sum 'V8 Ir8'\n_cell_volume 223.29\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.17 0.25 1.0\n V V1 4 0.0 0.41 0.75 1.0\n Ir Ir2 8 0.22 0.12 0.75 1.0\n", + "cif_p1": "data_VIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 5.26\n_cell_length_c 5.26\n_cell_angle_alpha 84.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIr\n_chemical_formula_sum 'V4 Ir4'\n_cell_volume 111.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.03 0.03 1.0\n V V1 1 0.0 0.45 0.45 1.0\n V V2 1 0.5 0.21 0.21 1.0\n V V3 1 0.5 0.79 0.79 1.0\n Ir Ir4 1 0.0 0.96 0.52 1.0\n Ir Ir5 1 0.0 0.52 0.96 1.0\n Ir Ir6 1 0.5 0.28 0.71 1.0\n Ir Ir7 1 0.5 0.71 0.28 1.0\n", + "zmatrix": "V\nV 1 3.3\nV 1 2.5 2 54\nV 2 3.3 3 95 1 180\nIr 4 2.6 2 54 3 132\nIr 4 2.6 2 54 5 96\nIr 2 2.6 3 61 4 -44\nIr 2 2.6 3 61 4 44", + "mbid": "mb-log-kvrh-07613", + "atom_sequences": "V V V V Ir Ir Ir Ir", + "atom_sequences_plusplus": "V V V V Ir Ir Ir Ir 4.06 5.26 5.26 84 90 90", + "crystal_text_llm": "4.1 5.3 5.3\n84 90 90\nV\n0.00 0.03 0.03\nV\n0.00 0.45 0.45\nV\n0.50 0.21 0.21\nV\n0.50 0.79 0.79\nIr\n0.00 0.96 0.52\nIr\n0.00 0.52 0.96\nIr\n0.50 0.28 0.71\nIr\n0.50 0.71 0.28", + "slices": "V V V V Ir Ir Ir Ir 0 3 - - - 0 3 o - - 0 7 - - o 0 7 o - o 0 6 - o - 0 6 o o - 0 2 - o o 0 2 o o o 0 5 o - - 0 5 o o - 0 4 o - - 0 4 o - o 1 2 - o o 1 2 o o o 1 6 - o o 1 6 o o o 1 7 - o o 1 7 o o o 1 4 o - o 1 4 o o o 1 5 o o - 1 5 o o o 2 4 o - o 2 4 + - o 2 5 o o - 2 5 + o - 2 7 o - o 2 7 o o o 2 6 o o - 2 6 o o o 3 5 o o o 3 5 + o o 3 4 o o o 3 4 + o o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 o + o 4 7 - o o 4 7 o o o 4 6 - + o 4 6 o + o 4 5 o o o 5 6 - o o 5 6 o o o 5 7 - o + 5 7 o o + 6 7 o o o " + }, + { + "local_env": "Pm-3m\nV (1a) [Rh]1234[Rh]567[Rh]891[V]1%1045[Rh]45%11[Rh@@]%122[Rh@]23[Rh@@]37[Rh@]76[Rh@]8([Rh@@]94%12)[Rh]%10%117[Rh]1523\nRh (3c) [Rh@]123[V@]45[Rh@]62[Rh]278[Rh@@]91[V]1%103[Rh]3%115[Rh@@]54[V]467[Rh]68%10%11[Rh]713[V@]29[Rh]5467", + "composition": "Rh3V", + "cif_symmetrized": "data_VRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V1 Rh3'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V1 Rh3'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "V\nRh 1 2.7\nRh 1 2.7 2 60\nRh 1 2.7 2 60 3 71", + "mbid": "mb-log-kvrh-07616", + "atom_sequences": "V Rh Rh Rh", + "atom_sequences_plusplus": "V Rh Rh Rh 3.82 3.82 3.82 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nV\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "V Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "R-3m\nSn (2c) [P][Sn]([P])[P].[P].[P].[P]\nP (6h) [P]P([Sn])[P].[Sn]", + "composition": "P6Sn2", + "cif_symmetrized": "data_SnP3\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural SnP3\n_chemical_formula_sum 'Sn6 P18'\n_cell_volume 520.3\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 6 0.0 0.0 0.26 1.0\n P P1 18 0.03 0.52 0.72 1.0\n", + "cif_p1": "data_SnP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.61\n_cell_angle_alpha 83.85\n_cell_angle_beta 83.85\n_cell_angle_gamma 83.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnP3\n_chemical_formula_sum 'Sn2 P6'\n_cell_volume 173.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.74 0.74 0.74 1.0\n Sn Sn1 1 0.26 0.26 0.26 1.0\n P P2 1 0.75 0.2 0.2 1.0\n P P3 1 0.2 0.2 0.75 1.0\n P P4 1 0.2 0.75 0.2 1.0\n P P5 1 0.25 0.8 0.8 1.0\n P P6 1 0.8 0.8 0.25 1.0\n P P7 1 0.8 0.25 0.8 1.0\n", + "zmatrix": "Sn\nSn 1 5.2\nP 2 2.7 1 60\nP 2 2.7 3 98 1 -49\nP 2 2.7 3 98 4 99\nP 1 2.7 5 50 4 -64\nP 1 2.7 3 50 5 -64\nP 1 2.7 3 50 4 64", + "mbid": "mb-log-kvrh-07626", + "atom_sequences": "Sn Sn P P P P P P", + "atom_sequences_plusplus": "Sn Sn P P P P P P 5.61 5.61 5.61 83 83 83", + "crystal_text_llm": "5.6 5.6 5.6\n83 83 83\nSn\n0.74 0.74 0.74\nSn\n0.26 0.26 0.26\nP\n0.75 0.20 0.20\nP\n0.20 0.20 0.75\nP\n0.20 0.75 0.20\nP\n0.25 0.80 0.80\nP\n0.80 0.80 0.25\nP\n0.80 0.25 0.80", + "slices": "Sn Sn P P P P P P 0 5 o o o 0 5 + o o 0 7 o o o 0 7 o + o 0 6 o o o 0 6 o o + 1 3 o o - 1 3 o o o 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 2 6 o - o 2 7 o o - 3 7 - o o 3 5 o - o 4 6 - o o 4 5 o o - " + }, + { + "local_env": "P4_2/nmc\nMn (2b) [S][Mn]([S])([S])[S]\nLi (4d) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li][S].[S]\nLi (8f) [Li]S[Mn]S[Li].[Li]S[Li].[Li][S]\nS (8g) [Li]S([Mn])([Li])([Li])([Li])[Li].[Li]", + "composition": "Li12Mn2S8", + "cif_symmetrized": "data_Li6MnS4\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 8.05\n_cell_length_b 8.05\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural Li6MnS4\n_chemical_formula_sum 'Li12 Mn2 S8'\n_cell_volume 375.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 8 0.23 0.23 0.0 1.0\n Li Li1 4 0.0 0.5 0.04 1.0\n Mn Mn2 2 0.0 0.0 0.5 1.0\n S S3 8 0.0 0.26 0.28 1.0\n", + "cif_p1": "data_Li6MnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.05\n_cell_length_b 8.05\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MnS4\n_chemical_formula_sum 'Li12 Mn2 S8'\n_cell_volume 375.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.02 0.52 0.75 1.0\n Li Li1 1 0.02 0.98 0.75 1.0\n Li Li2 1 0.25 0.25 0.71 1.0\n Li Li3 1 0.25 0.25 0.21 1.0\n Li Li4 1 0.48 0.52 0.75 1.0\n Li Li5 1 0.48 0.98 0.75 1.0\n Li Li6 1 0.52 0.02 0.25 1.0\n Li Li7 1 0.52 0.48 0.25 1.0\n Li Li8 1 0.75 0.75 0.29 1.0\n Li Li9 1 0.75 0.75 0.79 1.0\n Li Li10 1 0.98 0.02 0.25 1.0\n Li Li11 1 0.98 0.48 0.25 1.0\n Mn Mn12 1 0.25 0.75 0.25 1.0\n Mn Mn13 1 0.75 0.25 0.75 1.0\n S S14 1 0.01 0.25 0.97 1.0\n S S15 1 0.25 0.01 0.47 1.0\n S S16 1 0.25 0.49 0.47 1.0\n S S17 1 0.49 0.25 0.97 1.0\n S S18 1 0.51 0.75 0.03 1.0\n S S19 1 0.75 0.99 0.53 1.0\n S S20 1 0.75 0.51 0.53 1.0\n S S21 1 0.99 0.75 0.03 1.0\n", + "zmatrix": "Li\nLi 1 3.6\nLi 1 2.9 2 140\nLi 3 2.9 1 94 2 -85\nLi 3 2.9 1 79 4 94\nLi 2 3.6 5 45 1 -180\nLi 4 2.9 3 86 5 90\nLi 4 2.9 5 44 7 -77\nLi 8 2.9 5 85 6 40\nLi 5 2.9 6 51 9 56\nLi 7 3.6 8 90 4 174\nLi 9 2.9 11 22 8 -170\nMn 8 3.1 5 79 6 -46\nMn 5 3.1 12 51 8 116\nS 3 2.4 1 56 5 134\nS 3 2.4 4 54 7 -51\nS 13 2.4 3 3 4 0\nS 14 2.4 3 34 5 87\nS 13 2.4 9 34 8 -87\nS 9 2.4 10 54 6 51\nS 14 2.4 9 3 10 0\nS 9 2.4 12 56 19 -92", + "mbid": "mb-log-kvrh-07646", + "atom_sequences": "Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn S S S S S S S S", + "atom_sequences_plusplus": "Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn S S S S S S S S 8.05 8.05 5.8 90 90 90", + "crystal_text_llm": "8.0 8.0 5.8\n89 90 89\nLi\n0.02 0.52 0.75\nLi\n0.02 0.98 0.75\nLi\n0.25 0.25 0.71\nLi\n0.25 0.25 0.21\nLi\n0.48 0.52 0.75\nLi\n0.48 0.98 0.75\nLi\n0.52 0.02 0.25\nLi\n0.52 0.48 0.25\nLi\n0.75 0.75 0.29\nLi\n0.75 0.75 0.79\nLi\n0.98 0.02 0.25\nLi\n0.98 0.48 0.25\nMn\n0.25 0.75 0.25\nMn\n0.75 0.25 0.75\nS\n0.01 0.25 0.97\nS\n0.25 0.01 0.47\nS\n0.25 0.49 0.47\nS\n0.49 0.25 0.97\nS\n0.51 0.75 0.03\nS\n0.75 0.99 0.53\nS\n0.75 0.51 0.53\nS\n0.99 0.75 0.03", + "slices": "Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn S S S S S S S S 0 20 - o o 0 11 - o o 0 11 - o + 0 14 o o o 0 21 - o + 0 9 - o o 0 16 o o o 0 2 o o o 1 21 - o + 1 9 - o o 1 10 - + o 1 10 - + + 1 19 - o o 1 14 o + o 1 15 o + o 1 2 o + o 2 15 o o o 2 14 o o o 2 16 o o o 2 5 o - o 2 3 o o o 2 3 o o + 2 17 o o o 2 4 o o o 3 14 o o - 3 15 o o o 3 10 - o o 3 16 o o o 3 11 - o o 3 6 o o o 3 17 o o - 3 7 o o o 4 16 o o o 4 20 o o o 4 7 o o o 4 7 o o + 4 17 o o o 4 18 o o + 4 9 o o o 5 15 o + o 5 18 o o + 5 9 o o o 5 6 o + o 5 6 o + + 5 19 o o o 5 17 o + o 6 18 o - o 6 15 o o o 6 17 o o - 6 19 o - o 6 8 o - o 7 17 o o - 7 18 o o o 7 16 o o o 7 20 o o o 7 8 o o o 8 18 o o o 8 21 o o o 8 11 o o o 8 20 o o o 8 10 o + o 8 9 o o - 8 9 o o o 8 19 o o o 9 20 o o o 9 18 o o + 9 21 o o + 9 19 o o o 10 19 o - o 10 21 o - o 10 15 + o o 10 14 + o - 11 20 o o o 11 14 + o - 11 21 o o o 11 16 + o o 12 21 - o o 12 16 o o o 12 15 o + o 12 18 o o o 13 17 o o o 13 19 o - o 13 14 + o o 13 20 o o o " + }, + { + "local_env": "P6_3/mmc\nTm (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Tm]\nMg (6h) [Tm]1[Mg][Tm][Mg]1.[Tm][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Tm]", + "composition": "Mg6Tm2", + "cif_symmetrized": "data_TmMg3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TmMg3\n_chemical_formula_sum 'Tm2 Mg6'\n_cell_volume 196.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 2 0.33 0.67 0.75 1.0\n Mg Mg1 6 0.16 0.33 0.25 1.0\n", + "cif_p1": "data_TmMg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMg3\n_chemical_formula_sum 'Tm2 Mg6'\n_cell_volume 196.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.25 1.0\n Tm Tm1 1 0.33 0.67 0.75 1.0\n Mg Mg2 1 0.16 0.33 0.25 1.0\n Mg Mg3 1 0.16 0.84 0.25 1.0\n Mg Mg4 1 0.67 0.84 0.25 1.0\n Mg Mg5 1 0.33 0.16 0.75 1.0\n Mg Mg6 1 0.84 0.16 0.75 1.0\n Mg Mg7 1 0.84 0.67 0.75 1.0\n", + "zmatrix": "Tm\nTm 1 4.6\nMg 2 3.2 1 46\nMg 2 3.2 3 63 1 125\nMg 2 3.2 1 46 4 -46\nMg 3 3.2 1 60 2 -57\nMg 1 3.2 6 63 3 -179\nMg 5 3.2 1 60 2 57", + "mbid": "mb-log-kvrh-07648", + "atom_sequences": "Tm Tm Mg Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Tm Tm Mg Mg Mg Mg Mg Mg 6.63 6.63 5.17 90 90 120", + "crystal_text_llm": "6.6 6.6 5.2\n90 90 120\nTm\n0.67 0.33 0.25\nTm\n0.33 0.67 0.75\nMg\n0.16 0.33 0.25\nMg\n0.16 0.84 0.25\nMg\n0.67 0.84 0.25\nMg\n0.33 0.16 0.75\nMg\n0.84 0.16 0.75\nMg\n0.84 0.67 0.75", + "slices": "Tm Tm Mg Mg Mg Mg Mg Mg 0 5 o o - 0 5 o o o 0 2 o o o 0 2 + o o 0 3 o - o 0 3 + o o 0 4 o o o 0 4 o - o 0 6 o o - 0 6 o o o 0 7 o o - 0 7 o o o 1 6 - o o 1 6 o + o 1 3 o o o 1 3 o o + 1 5 o + o 1 5 o o o 1 7 - o o 1 7 o o o 1 2 o o o 1 2 o o + 1 4 o o o 1 4 o o + 2 6 - o - 2 6 - o o 2 4 - - o 2 4 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 7 - o - 3 7 - o o 3 4 - o o 3 4 o o o 3 5 o + - 3 5 o + o 4 6 o + - 4 6 o + o 4 7 o o - 4 7 o o o 5 7 - - o 5 7 o o o 5 6 - o o 5 6 o o o 6 7 o o o 6 7 o - o " + }, + { + "local_env": "I4/mmm\nPd (1a) [Li][Pd]([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nLi (1b) [Li][Pd]([Li])[Li].[Li][Pd][Li].[Li][Pd][Li].[Li][Li].[Pd]\nLi (2d) [Li][Pd][Li].[Li][Li].[Li][Li].[Li][Pd].[Li].[Li].[Pd].[Pd]", + "composition": "Li3Pd", + "cif_symmetrized": "data_Li3Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3Pd\n_chemical_formula_sum 'Li6 Pd2'\n_cell_volume 118.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Pd Pd2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 130.28\n_cell_angle_beta 130.28\n_cell_angle_gamma 72.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Pd\n_chemical_formula_sum 'Li3 Pd1'\n_cell_volume 59.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 2 2.7 1 59\nPd 1 2.7 2 59 3 -107", + "mbid": "mb-log-kvrh-07663", + "atom_sequences": "Li Li Li Pd", + "atom_sequences_plusplus": "Li Li Li Pd 4.71 4.71 4.71 130 130 72", + "crystal_text_llm": "4.7 4.7 4.7\n130 130 72\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", + "slices": "Li Li Li Pd 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "I4_1/amd\nY (2a) [S][Y]([S])([S])([S])([S])[S]\nLi (2b) [Li][S].[S].[S].[S].[S].[S]\nS (4e) [Li][S]([Y])([Y])([Y])[Li].[Li]", + "composition": "Li2S4Y2", + "cif_symmetrized": "data_LiYS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 11.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiYS2\n_chemical_formula_sum 'Li4 Y4 S8'\n_cell_volume 330.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Y Y1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiYS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.71\n_cell_length_b 10.26\n_cell_length_c 6.77\n_cell_angle_alpha 29.09\n_cell_angle_beta 55.3\n_cell_angle_gamma 41.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYS2\n_chemical_formula_sum 'Li2 Y2 S4'\n_cell_volume 165.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 1.0 1.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Y Y6 1 1.0 0.0 1.0 1.0\n Y Y7 1 0.75 0.5 0.0 1.0\n S S2 1 0.25 1.0 0.51 1.0\n S S3 1 1.0 0.5 0.51 1.0\n S S4 1 0.75 0.0 0.49 1.0\n S S5 1 0.5 0.5 0.49 1.0\n", + "zmatrix": "Li\nLi 1 12.9\nY 2 6.7 1 29\nY 2 3.9 3 30 1 91\nS 1 4.7 3 35 4 36\nS 3 2.7 5 55 4 90\nS 2 2.7 4 45 3 -57\nS 3 2.7 4 45 6 89", + "mbid": "mb-log-kvrh-07665", + "atom_sequences": "Li Li Y Y S S S S", + "atom_sequences_plusplus": "Li Li Y Y S S S S 7.71 10.26 6.77 29 55 41", + "crystal_text_llm": "7.7 10.3 6.8\n29 55 41\nLi\n0.50 1.00 1.00\nLi\n0.25 0.50 0.00\nY\n1.00 0.00 1.00\nY\n0.75 0.50 0.00\nS\n0.25 1.00 0.51\nS\n1.00 0.50 0.51\nS\n0.75 0.00 0.49\nS\n0.50 0.50 0.49", + "slices": "Li Li Y Y S S S S 0 7 o o + 0 7 o + o 0 4 o o + 0 5 - + o 0 5 o o + 0 6 o + o 1 4 o - o 1 4 o o - 1 5 - o o 1 6 - + - 1 6 o o o 1 7 o o - 2 5 o - + 2 5 o o o 2 7 o o o 2 7 + - + 2 6 o o + 2 4 + - o 3 6 o o o 3 6 o + - 3 4 o o - 3 4 + - o 3 7 o o o 3 5 o o - " + }, + { + "local_env": "Cmcm\nSi (2c) [Si]1[Co]234[Si][Co]567[Si]84[Co]1([Si][Co]8([Tm]2)([Tm]3)[Si]7)([Tm]5)[Tm]6\nTm (2c) [Si]1[Co]2[Si][Co]3[Si][Co]4[Si][Co]1[Si]1[Tm@@]5([Si]2[Si][Si]35)[Si]4[Si]1\nSi (2c) [Si][Si]1([Tm])([Tm])([Tm])[Si][Tm][Co]1\nCo (2c) [Tm][Si]123[Tm@]45[Tm]673[Tm@]31[Si][Co]2([Si]4)([Si]56)[Si]73", + "composition": "Co2Si4Tm2", + "cif_symmetrized": "data_TmCoSi2\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.96\n_cell_length_b 16.18\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TmCoSi2\n_chemical_formula_sum 'Tm4 Co4 Si8'\n_cell_volume 254.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 4 0.0 0.39 0.75 1.0\n Co Co1 4 0.0 0.18 0.75 1.0\n Si Si2 4 0.0 0.04 0.75 1.0\n Si Si3 4 0.0 0.25 0.25 1.0\n", + "cif_p1": "data_TmCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.96\n_cell_length_c 8.33\n_cell_angle_alpha 103.75\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCoSi2\n_chemical_formula_sum 'Tm2 Co2 Si4'\n_cell_volume 127.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.25 0.39 0.79 1.0\n Tm Tm1 1 0.75 0.61 0.21 1.0\n Co Co2 1 0.25 0.18 0.36 1.0\n Co Co3 1 0.75 0.82 0.64 1.0\n Si Si4 1 0.25 0.04 0.08 1.0\n Si Si5 1 0.75 0.96 0.92 1.0\n Si Si6 1 0.25 0.75 0.5 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Tm\nTm 1 5.4\nCo 2 3.0 1 36\nCo 1 3.0 2 36 3 180\nSi 3 2.2 2 68 4 -180\nSi 4 2.2 1 68 3 180\nSi 4 2.3 3 38 1 -89\nSi 3 2.3 4 38 7 -180", + "mbid": "mb-log-kvrh-07668", + "atom_sequences": "Tm Tm Co Co Si Si Si Si", + "atom_sequences_plusplus": "Tm Tm Co Co Si Si Si Si 3.98 3.96 8.33 103 90 90", + "crystal_text_llm": "4.0 4.0 8.3\n103 90 90\nTm\n0.25 0.39 0.79\nTm\n0.75 0.61 0.21\nCo\n0.25 0.18 0.36\nCo\n0.75 0.82 0.64\nSi\n0.25 0.04 0.08\nSi\n0.75 0.96 0.92\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50", + "slices": "Tm Tm Co Co Si Si Si Si 0 7 - o o 0 7 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 o o o 0 6 o - o 0 6 o o o 0 4 o o + 0 4 o + + 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 6 o o o 1 6 + o o 1 5 o - - 1 5 o o - 1 7 o o o 1 7 o + o 1 3 o o o 2 7 - o o 2 7 o o o 2 4 o o o 2 6 o - o 2 6 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o + o 3 5 o o o 4 5 - - - 4 5 o - - " + }, + { + "local_env": "P4/nmm\nF (2a) F[Ca]F.F[Ca]Cl.F[Ca].F[Ca].[Cl].[Cl].[Cl]\nCl (2c) F[Ca]F.Cl[Ca]Cl.F[Ca].F[Ca].[Cl].[Cl].[Cl].[Ca]\nCa (2c) F[Ca]F.[F].[F].[Cl].[Cl].[Cl].[Cl].[Cl]", + "composition": "Ca2Cl2F2", + "cif_symmetrized": "data_CaClF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CaClF\n_chemical_formula_sum 'Ca2 Cl2 F2'\n_cell_volume 106.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.5 0.81 1.0\n Cl Cl1 2 0.0 0.5 0.36 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CaClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaClF\n_chemical_formula_sum 'Ca2 Cl2 F2'\n_cell_volume 106.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.75 0.75 0.81 1.0\n Ca Ca5 1 0.25 0.25 0.19 1.0\n Cl Cl2 1 0.25 0.25 0.64 1.0\n Cl Cl3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 5.1\nCl 1 3.0 2 35\nCl 2 3.0 1 35 3 -180\nF 2 2.4 4 71 3 142\nF 2 2.4 5 71 4 -76", + "mbid": "mb-log-kvrh-07669", + "atom_sequences": "Ca Ca Cl Cl F F", + "atom_sequences_plusplus": "Ca Ca Cl Cl F F 3.91 3.91 6.93 90 90 90", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 90\nCa\n0.75 0.75 0.81\nCa\n0.25 0.25 0.19\nCl\n0.25 0.25 0.64\nCl\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Ca Ca Cl Cl F F 0 4 o o + 0 4 + o + 0 5 o o + 0 5 o + + 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 5 - o + 2 5 o o + 2 4 o - + 2 4 o o + 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I-42m\nZn (1b) [S][Zn]([S])([S])[S]\nGa (2d) [S][Ga]([S])[S].[S]\nS (4i) [Zn][S]([Ga])[Ga]", + "composition": "Ga2S4Zn", + "cif_symmetrized": "data_Zn(GaS2)2\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 10.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Zn(GaS2)2\n_chemical_formula_sum 'Zn2 Ga4 S8'\n_cell_volume 298.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.5 1.0\n Ga Ga1 4 0.0 0.5 0.25 1.0\n S S2 8 0.24 0.24 0.88 1.0\n", + "cif_p1": "data_Zn(GaS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 6.58\n_cell_angle_alpha 113.46\n_cell_angle_beta 113.46\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(GaS2)2\n_chemical_formula_sum 'Zn1 Ga2 S4'\n_cell_volume 149.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 1.0 1.0 1.0 1.0\n Ga Ga0 1 0.25 0.75 0.5 1.0\n Ga Ga1 1 0.75 0.25 0.5 1.0\n S S2 1 0.14 0.61 0.76 1.0\n S S3 1 0.38 0.38 0.24 1.0\n S S4 1 0.61 0.14 0.76 1.0\n S S5 1 0.86 0.86 0.25 1.0\n", + "zmatrix": "Zn\nGa 1 3.8\nGa 2 3.7 1 61\nS 2 2.3 3 88 1 -87\nS 3 2.3 2 37 4 131\nS 3 2.3 4 55 5 -149\nS 5 3.5 2 92 3 -93", + "mbid": "mb-log-kvrh-07676", + "atom_sequences": "Zn Ga Ga S S S S", + "atom_sequences_plusplus": "Zn Ga Ga S S S S 5.24 5.24 6.58 113 113 90", + "crystal_text_llm": "5.2 5.2 6.6\n113 113 90\nZn\n1.00 1.00 1.00\nGa\n0.25 0.75 0.50\nGa\n0.75 0.25 0.50\nS\n0.14 0.61 0.76\nS\n0.38 0.38 0.24\nS\n0.61 0.14 0.76\nS\n0.86 0.86 0.25", + "slices": "Zn Ga Ga S S S S 0 6 o o + 0 5 o + o 0 3 + o o 0 4 + + + 1 3 o o o 1 6 - o o 1 4 o o o 1 5 o + o 2 5 o o o 2 4 o o o 2 6 o - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nMo (2c) B12B3[Mo]4562B1[Mo@@]12[Mo@@]73[B@]31[Mo@@]17B6B4B5[Mo@@]231\nB (2c) [Mo]1234[B@]56[Mo]782[B@]21[Mo]19%103[Mo]345([B@@]621)[Mo@@]17[Mo@@]89[Mo@]%1031", + "composition": "B2Mo2", + "cif_symmetrized": "data_BMo\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.16\n_cell_length_b 8.54\n_cell_length_c 3.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B4 Mo4'\n_cell_volume 83.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.44 0.75 1.0\n Mo Mo1 4 0.0 0.14 0.75 1.0\n", + "cif_p1": "data_BMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.16\n_cell_length_c 4.55\n_cell_angle_alpha 110.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B2 Mo2'\n_cell_volume 41.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.44 0.88 1.0\n B B1 1 0.25 0.56 0.12 1.0\n Mo Mo2 1 0.75 0.14 0.29 1.0\n Mo Mo3 1 0.25 0.86 0.71 1.0\n", + "zmatrix": "B\nB 1 3.9\nMo 2 2.3 1 38\nMo 1 2.3 2 38 3 180", + "mbid": "mb-log-kvrh-07685", + "atom_sequences": "B B Mo Mo", + "atom_sequences_plusplus": "B B Mo Mo 3.1 3.16 4.55 110 90 90", + "crystal_text_llm": "3.1 3.2 4.6\n110 90 90\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12\nMo\n0.75 0.14 0.29\nMo\n0.25 0.86 0.71", + "slices": "B B Mo Mo 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o o + 0 1 + o + 0 2 o o + 0 2 o + + 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o - - 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nRu (2d) [Re]1234[Re]567[Re]891[Ru]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@]45[Ru@]61[Re]178[Ru@]95[Re]5%10%11[Ru@@]24[Re]245[Ru@]53[Re]361[Re]125[Re]79%10[Re]8%11431", + "composition": "Re6Ru2", + "cif_symmetrized": "data_Re3Ru\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Re3Ru\n_chemical_formula_sum 'Re6 Ru2'\n_cell_volume 118.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 6 0.16 0.33 0.25 1.0\n Ru Ru1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Re3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.01\n_cell_angle_beta 89.99\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Ru\n_chemical_formula_sum 'Re6 Ru2'\n_cell_volume 118.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.33 0.25 1.0\n Re Re1 1 0.67 0.84 0.25 1.0\n Re Re2 1 0.16 0.84 0.25 1.0\n Re Re3 1 0.84 0.67 0.75 1.0\n Re Re4 1 0.33 0.16 0.75 1.0\n Re Re5 1 0.84 0.16 0.75 1.0\n Ru Ru6 1 0.33 0.67 0.75 1.0\n Ru Ru7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Re\nRe 1 2.8\nRe 2 2.8 1 60\nRe 2 2.7 1 90 3 126\nRe 1 2.7 4 46 2 -180\nRe 5 2.8 4 60 1 126\nRu 3 2.7 1 59 2 -70\nRu 4 2.7 5 59 6 70", + "mbid": "mb-log-kvrh-07689", + "atom_sequences": "Re Re Re Re Re Re Ru Ru", + "atom_sequences_plusplus": "Re Re Re Re Re Re Ru Ru 5.55 5.55 4.43 90 89 120", + "crystal_text_llm": "5.6 5.6 4.4\n90 89 120\nRe\n0.16 0.33 0.25\nRe\n0.67 0.84 0.25\nRe\n0.16 0.84 0.25\nRe\n0.84 0.67 0.75\nRe\n0.33 0.16 0.75\nRe\n0.84 0.16 0.75\nRu\n0.33 0.67 0.75\nRu\n0.67 0.33 0.25", + "slices": "Re Re Re Re Re Re Ru Ru 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 6 o o - 0 6 o o o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 1 2 o o o 1 2 + o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 5 o + - 1 5 o + o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "Pm-3m\nZr (1a) [Pt@@]123[Pt@]45[Pt@]63[Pt]378[Pt@]92[Pt@]21[Pt@@]14[Pt]4%105[Pt]567[Zr]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@]45[Zr@]63[Pt]378[Zr@@]92[Pt@@]21[Pt@]15[Zr]5%104[Pt]467[Pt]6785[Zr]521[Pt]396[Pt]%10475", + "composition": "Pt3Zr", + "cif_symmetrized": "data_ZrPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural ZrPt3\n_chemical_formula_sum 'Zr1 Pt3'\n_cell_volume 66.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_ZrPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPt3\n_chemical_formula_sum 'Zr1 Pt3'\n_cell_volume 66.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Zr\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", + "mbid": "mb-log-kvrh-07703", + "atom_sequences": "Zr Pt Pt Pt", + "atom_sequences_plusplus": "Zr Pt Pt Pt 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nZr\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Zr Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "P3_221\nAl (3a) [O][Al]([O])([O])[O]\nP (3b) [O]P(=O)([O])[O]\nO (6c) [Al]O[P]\nO (6c) [Al]O[P]", + "composition": "Al3O12P3", + "cif_symmetrized": "data_AlPO4\n_symmetry_space_group_name_H-M P3_221\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 154\n_chemical_formula_structural AlPO4\n_chemical_formula_sum 'Al3 P3 O12'\n_cell_volume 247.06\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+2/3'\n 3 '-x+y, -x, z+1/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+1/3'\n 6 '-x, -x+y, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 3 0.0 0.47 0.33 1.0\n P P1 3 0.0 0.47 0.83 1.0\n O O2 6 0.14 0.72 0.74 1.0\n O O3 6 0.17 0.75 0.22 1.0\n", + "cif_p1": "data_AlPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPO4\n_chemical_formula_sum 'Al3 P3 O12'\n_cell_volume 247.06\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al12 1 0.47 0.0 0.67 1.0\n Al Al13 1 0.0 0.47 0.33 1.0\n Al Al14 1 0.53 0.53 0.0 1.0\n P P15 1 0.47 0.0 0.17 1.0\n P P16 1 0.0 0.47 0.83 1.0\n P P17 1 0.53 0.53 0.5 1.0\n O O0 1 0.17 0.75 0.22 1.0\n O O1 1 0.25 0.42 0.89 1.0\n O O2 1 0.58 0.83 0.56 1.0\n O O3 1 0.42 0.25 0.11 1.0\n O O4 1 0.83 0.58 0.44 1.0\n O O5 1 0.75 0.17 0.78 1.0\n O O6 1 0.72 0.14 0.26 1.0\n O O7 1 0.86 0.58 0.93 1.0\n O O8 1 0.42 0.28 0.6 1.0\n O O9 1 0.58 0.86 0.07 1.0\n O O10 1 0.28 0.42 0.4 1.0\n O O11 1 0.14 0.72 0.74 1.0\n", + "zmatrix": "Al\nAl 1 5.6\nAl 2 4.5 1 102\nP 3 3.1 2 70 1 28\nP 1 4.5 2 66 4 180\nP 1 3.1 2 28 4 90\nO 2 1.8 3 48 6 112\nO 5 1.5 1 52 6 -127\nO 6 1.5 2 93 5 -63\nO 4 1.5 3 18 7 21\nO 6 1.5 9 108 1 -104\nO 1 1.8 8 70 6 112\nO 4 1.5 10 111 11 -20\nO 12 2.5 8 52 1 165\nO 6 1.5 1 18 9 -58\nO 3 1.8 7 41 10 -139\nO 6 1.5 2 18 15 76\nO 5 1.5 8 111 9 -20", + "mbid": "mb-log-kvrh-07704", + "atom_sequences": "Al Al Al P P P O O O O O O O O O O O O", + "atom_sequences_plusplus": "Al Al Al P P P O O O O O O O O O O O O 5.05 5.05 11.16 90 90 120", + "crystal_text_llm": "5.1 5.1 11.2\n90 90 119\nAl\n0.47 0.00 0.67\nAl\n0.00 0.47 0.33\nAl\n0.53 0.53 0.00\nP\n0.47 0.00 0.17\nP\n0.00 0.47 0.83\nP\n0.53 0.53 0.50\nO\n0.17 0.75 0.22\nO\n0.25 0.42 0.89\nO\n0.58 0.83 0.56\nO\n0.42 0.25 0.11\nO\n0.83 0.58 0.44\nO\n0.75 0.17 0.78\nO\n0.72 0.14 0.26\nO\n0.86 0.58 0.93\nO\n0.42 0.28 0.60\nO\n0.58 0.86 0.07\nO\n0.28 0.42 0.40\nO\n0.14 0.72 0.74", + "slices": "Al Al Al P P P O O O O O O O O O O O O 0 17 o - o 0 14 o o o 0 8 o - o 0 11 o o o 1 12 - o o 1 10 - o o 1 16 o o o 1 6 o o o 2 7 o o - 2 15 o o o 2 9 o o o 2 13 o o - 3 6 o - o 3 9 o o o 3 15 o - o 3 12 o o o 4 11 - o o 4 13 - o o 4 7 o o o 4 17 o o o 5 16 o o o 5 8 o o o 5 14 o o o 5 10 o o o " + }, + { + "local_env": "C2\nRb (1a) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (1a) [Cu]Br.[Cu]\nCu (1b) Br[Cu](Br)(Br)(Br)(Br)Br\nBr (2c) [Cu]Br.[Cu]", + "composition": "Br3CuRb", + "cif_symmetrized": "data_RbCuBr3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbCuBr3\n_chemical_formula_sum 'Rb1 Cu1 Br3'\n_cell_volume 139.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Br Br2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbCuBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.07\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCuBr3\n_chemical_formula_sum 'Rb1 Cu1 Br3'\n_cell_volume 139.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.99 0.99 0.99 1.0\n Cu Cu1 1 0.49 0.49 0.49 1.0\n Br Br2 1 0.5 0.49 0.99 1.0\n Br Br3 1 0.49 0.99 0.49 1.0\n Br Br4 1 0.99 0.49 0.49 1.0\n", + "zmatrix": "Rb\nCu 1 4.5\nBr 2 2.6 1 54\nBr 2 2.6 3 89 1 -45\nBr 2 2.6 3 90 1 45", + "mbid": "mb-log-kvrh-07721", + "atom_sequences": "Rb Cu Br Br Br", + "atom_sequences_plusplus": "Rb Cu Br Br Br 5.18 5.19 5.19 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nRb\n0.99 0.99 0.99\nCu\n0.49 0.49 0.49\nBr\n0.50 0.49 0.99\nBr\n0.49 0.99 0.49\nBr\n0.99 0.49 0.49", + "slices": "Rb Cu Br Br Br 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "P4/mbm\nLi (2b) [Li][Pd]123[Sn]=[Sn][Pd@]([Sn]=[Sn]1)([Sn]=[Sn]2)[Sn]=[Sn]3\nPd (4e) [Sn][Pd]([Sn][Pd]([Sn])([Sn])([Sn])([Sn])[Li])([Sn])[Sn]\nSn (4g) [Sn]1[Sn][Pd]2345[Sn][Pd]6781[Sn][Pd]19%108[Sn]6[Sn]4[Pd]5([Sn@@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]\nSn (8k) [Li][Pd]123([Sn])[Sn][Sn][Pd]([Sn]2)([Sn]3)([Sn][Sn]1)([Li])[Sn].[Sn].[Sn]", + "composition": "Li2Pd4Sn12", + "cif_symmetrized": "data_Li(Sn3Pd)2\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Li(Sn3Pd)2\n_chemical_formula_sum 'Li2 Sn12 Pd4'\n_cell_volume 400.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Sn Sn1 8 0.16 0.34 0.32 1.0\n Sn Sn2 4 0.16 0.66 0.0 1.0\n Pd Pd3 4 0.0 0.0 0.18 1.0\n", + "cif_p1": "data_Li(Sn3Pd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(Sn3Pd)2\n_chemical_formula_sum 'Li2 Sn12 Pd4'\n_cell_volume 400.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n Sn Sn2 1 0.84 0.34 0.0 1.0\n Sn Sn3 1 0.66 0.16 0.32 1.0\n Sn Sn4 1 0.34 0.84 0.32 1.0\n Sn Sn5 1 0.16 0.34 0.68 1.0\n Sn Sn6 1 0.16 0.34 0.32 1.0\n Sn Sn7 1 0.34 0.84 0.68 1.0\n Sn Sn8 1 0.66 0.84 0.0 1.0\n Sn Sn9 1 0.16 0.66 0.0 1.0\n Sn Sn10 1 0.34 0.16 0.0 1.0\n Sn Sn11 1 0.66 0.16 0.68 1.0\n Sn Sn12 1 0.84 0.66 0.32 1.0\n Sn Sn13 1 0.84 0.66 0.68 1.0\n Pd Pd14 1 0.5 0.5 0.18 1.0\n Pd Pd15 1 0.5 0.5 0.82 1.0\n Pd Pd16 1 0.0 0.0 0.18 1.0\n Pd Pd17 1 0.0 0.0 0.82 1.0\n", + "zmatrix": "Li\nLi 1 4.8\nSn 2 5.1 1 99\nSn 2 3.0 3 38 1 47\nSn 2 3.0 4 116 3 30\nSn 1 3.0 2 37 4 152\nSn 1 3.0 2 37 6 123\nSn 2 3.0 5 64 6 -62\nSn 3 3.6 5 39 2 -155\nSn 5 3.3 9 62 7 -50\nSn 7 3.3 10 62 3 -45\nSn 2 3.0 4 64 6 62\nSn 2 3.0 9 38 4 78\nSn 2 3.0 13 64 8 -62\nPd 4 2.8 7 51 5 -35\nPd 6 2.8 12 51 14 -35\nPd 7 2.8 1 59 11 30\nPd 6 2.8 1 59 12 -93", + "mbid": "mb-log-kvrh-07722", + "atom_sequences": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd", + "atom_sequences_plusplus": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd 6.72 6.72 8.87 90 90 90", + "crystal_text_llm": "6.7 6.7 8.9\n90 90 90\nLi\n0.00 0.00 0.50\nLi\n0.50 0.50 0.50\nSn\n0.84 0.34 0.00\nSn\n0.66 0.16 0.32\nSn\n0.34 0.84 0.32\nSn\n0.16 0.34 0.68\nSn\n0.16 0.34 0.32\nSn\n0.34 0.84 0.68\nSn\n0.66 0.84 0.00\nSn\n0.16 0.66 0.00\nSn\n0.34 0.16 0.00\nSn\n0.66 0.16 0.68\nSn\n0.84 0.66 0.32\nSn\n0.84 0.66 0.68\nPd\n0.50 0.50 0.18\nPd\n0.50 0.50 0.82\nPd\n0.00 0.00 0.18\nPd\n0.00 0.00 0.82", + "slices": "Li Li Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Pd Pd Pd Pd 0 12 - - o 0 13 - - o 0 3 - o o 0 11 - o o 0 4 o - o 0 7 o - o 0 16 o o o 0 6 o o o 0 17 o o o 0 5 o o o 1 6 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 3 o o o 1 11 o o o 1 14 o o o 1 12 o o o 1 15 o o o 1 13 o o o 2 11 o o - 2 3 o o o 2 10 o o o 2 10 + o o 2 8 o - o 2 8 o o o 2 15 o o - 2 14 o o o 2 17 + o - 2 16 + o o 2 5 + o - 2 13 o o - 2 9 + o o 2 6 + o o 2 12 o o o 3 4 o - o 3 14 o o o 3 10 o o o 3 6 o o o 3 6 + o o 3 16 + o o 3 8 o - o 3 12 o - o 3 12 o o o 3 11 o o o 4 9 o o o 4 6 o o o 4 6 o + o 4 12 - o o 4 12 o o o 4 16 o + o 4 10 o + o 4 14 o o o 4 8 o o o 4 7 o o o 5 17 o o o 5 11 - o o 5 11 o o o 5 13 - o o 5 10 o o + 5 7 o - o 5 7 o o o 5 6 o o o 5 9 o o + 5 15 o o o 6 16 o o o 6 12 - o o 6 10 o o o 6 14 o o o 6 9 o o o 7 9 o o + 7 13 - o o 7 13 o o o 7 17 o + o 7 10 o + + 7 8 o o + 7 15 o o o 7 11 o + o 8 15 o o - 8 14 o o o 8 9 o o o 8 9 + o o 8 11 o + - 8 10 o + o 8 13 o o - 8 12 o o o 8 17 + + - 8 16 + + o 9 13 - o - 9 12 - o o 9 17 o + - 9 16 o + o 9 15 o o - 9 14 o o o 9 10 o o o 9 10 o + o 10 17 o o - 10 16 o o o 10 11 o o - 10 15 o o - 10 14 o o o 11 15 o o o 11 17 + o o 11 13 o - o 11 13 o o o 12 14 o o o 12 16 + + o 12 13 o o o 13 15 o o o 13 17 + + o 14 15 o o - 16 17 o o - " + }, + { + "local_env": "C2/m\nV (1a) [Te][V]([Te])([Te])([Te])([Te])[Te]\nTi (2i) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ti][Ti]1([Ti])[Te][V]1.[Te]\nTe (2i) [Ti][V][Te][V][Ti].[Ti]", + "composition": "Te4Ti2V", + "cif_symmetrized": "data_Ti2VTe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.4\n_cell_length_b 3.86\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2VTe4\n_chemical_formula_sum 'Ti4 V2 Te8'\n_cell_volume 341.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.7 1.0\n V V1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.11 0.0 0.45 1.0\n Te Te3 4 0.13 0.5 0.97 1.0\n", + "cif_p1": "data_Ti2VTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.94\n_cell_length_c 7.45\n_cell_angle_alpha 116.77\n_cell_angle_beta 104.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2VTe4\n_chemical_formula_sum 'Ti2 V1 Te4'\n_cell_volume 170.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.3 0.5 1.0\n Ti Ti1 1 0.75 0.7 0.5 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.21 1.0\n Te Te4 1 0.89 0.55 0.79 1.0\n Te Te5 1 0.37 0.03 0.73 1.0\n Te Te6 1 0.63 0.97 0.27 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nV 1 3.2 2 95\nTe 1 2.7 3 54 2 34\nTe 2 2.7 1 52 4 -180\nTe 1 3.0 5 87 3 119\nTe 2 3.0 4 87 5 -171", + "mbid": "mb-log-kvrh-07730", + "atom_sequences": "Ti Ti V Te Te Te Te", + "atom_sequences_plusplus": "Ti Ti V Te Te Te Te 3.86 6.94 7.45 116 104 90", + "crystal_text_llm": "3.9 6.9 7.5\n116 104 90\nTi\n0.25 0.30 0.50\nTi\n0.75 0.70 0.50\nV\n0.00 0.00 0.00\nTe\n0.11 0.45 0.21\nTe\n0.89 0.55 0.79\nTe\n0.37 0.03 0.73\nTe\n0.63 0.97 0.27", + "slices": "Ti Ti V Te Te Te Te 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Y]O[Y](F)F.F[Y]O[Y]F\nO (2b) F[Y]1O[Y]2O[Y]O[Y@@](O1)(O2)F\nY (2c) [O][Y](F)(F)([O])([O])[O].[F].[F]", + "composition": "F2O2Y2", + "cif_symmetrized": "data_YOF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural YOF\n_chemical_formula_sum 'Y2 O2 F2'\n_cell_volume 82.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.5 0.29 1.0\n O O1 2 0.0 0.0 0.5 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_YOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOF\n_chemical_formula_sum 'Y2 O2 F2'\n_cell_volume 82.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.25 0.25 0.71 1.0\n Y Y5 1 0.75 0.75 0.29 1.0\n O O0 1 0.75 0.25 0.5 1.0\n O O1 1 0.25 0.75 0.5 1.0\n F F2 1 0.25 0.75 0.0 1.0\n F F3 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.6\nO 1 2.3 2 37\nO 1 2.3 2 37 3 180\nF 2 2.5 4 70 3 117\nF 2 2.5 5 66 3 57", + "mbid": "mb-log-kvrh-07731", + "atom_sequences": "Y Y O O F F", + "atom_sequences_plusplus": "Y Y O O F F 3.88 3.88 5.52 90 90 90", + "crystal_text_llm": "3.9 3.9 5.5\n90 90 90\nY\n0.25 0.25 0.71\nY\n0.75 0.75 0.29\nO\n0.75 0.25 0.50\nO\n0.25 0.75 0.50\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", + "slices": "Y Y O O F F 0 2 - o o 0 2 o o o 0 5 - o + 0 5 o o + 0 3 o - o 0 3 o o o 0 4 o - + 0 4 o o + 1 4 o o o 1 4 + o o 1 3 o o o 1 3 + o o 1 5 o o o 1 5 o + o 1 2 o o o 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 o o + 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "I4/mmm\nBa (1a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]\nS (1b) [Zr]S([Ba])([Ba])([Ba])([Ba])[Zr]\nBa (2e) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nZr (2e) [S][Zr]([S])([S])([S])([S])[S]\nS (2e) [Zr]S[Ba]\nS (4g) [Zr]S([Ba])([Ba])[Zr]", + "composition": "Ba3S7Zr2", + "cif_symmetrized": "data_Ba3Zr2S7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 25.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba3Zr2S7\n_chemical_formula_sum 'Ba6 Zr4 S14'\n_cell_volume 656.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.18 1.0\n Ba Ba1 2 0.0 0.0 0.0 1.0\n Zr Zr2 4 0.0 0.0 0.4 1.0\n S S3 8 0.0 0.5 0.1 1.0\n S S4 4 0.0 0.0 0.3 1.0\n S S5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ba3Zr2S7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 13.41\n_cell_angle_alpha 100.84\n_cell_angle_beta 100.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Zr2S7\n_chemical_formula_sum 'Ba3 Zr2 S7'\n_cell_volume 328.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.82 0.82 0.64 1.0\n Ba Ba10 1 0.18 0.18 0.36 1.0\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Zr Zr7 1 0.6 0.6 0.2 1.0\n Zr Zr8 1 0.4 0.4 0.8 1.0\n S S0 1 0.5 0.5 0.0 1.0\n S S1 1 0.7 0.7 0.4 1.0\n S S2 1 0.3 0.3 0.6 1.0\n S S3 1 0.6 0.1 0.19 1.0\n S S4 1 0.1 0.6 0.19 1.0\n S S5 1 0.9 0.4 0.81 1.0\n S S6 1 0.4 0.9 0.81 1.0\n", + "zmatrix": "Ba\nBa 1 5.0\nBa 2 4.7 1 135\nZr 2 4.1 3 60 1 0\nZr 1 4.1 2 75 4 180\nS 4 2.6 3 54 2 180\nS 4 2.5 1 0 2 0\nS 5 2.5 2 0 1 0\nS 4 2.5 2 54 6 -61\nS 4 2.5 2 54 6 61\nS 5 2.5 1 54 8 119\nS 5 2.5 1 54 11 122", + "mbid": "mb-log-kvrh-07747", + "atom_sequences": "Ba Ba Ba Zr Zr S S S S S S S", + "atom_sequences_plusplus": "Ba Ba Ba Zr Zr S S S S S S S 5.04 5.04 13.41 100 100 90", + "crystal_text_llm": "5.0 5.0 13.4\n100 100 89\nBa\n0.82 0.82 0.64\nBa\n0.18 0.18 0.36\nBa\n0.00 0.00 0.00\nZr\n0.60 0.60 0.20\nZr\n0.40 0.40 0.80\nS\n0.50 0.50 0.00\nS\n0.70 0.70 0.40\nS\n0.30 0.30 0.60\nS\n0.60 0.10 0.19\nS\n0.10 0.60 0.19\nS\n0.90 0.40 0.81\nS\n0.40 0.90 0.81", + "slices": "Ba Ba Ba Zr Zr S S S S S S S 0 6 o o o 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 11 o o o 0 11 + o o 0 10 o o o 0 10 o + o 1 9 o - o 1 9 o o o 1 8 - o o 1 8 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 7 o o o 2 11 - - - 2 11 o - - 2 10 - - - 2 10 - o - 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 8 - o o 2 8 o o o 2 9 o - o 2 9 o o o 3 5 o o o 3 9 o o o 3 9 + o o 3 8 o + o 3 8 o o o 3 6 o o o 4 7 o o o 4 11 o o o 4 11 o - o 4 10 - o o 4 10 o o o 4 5 o o + " + }, + { + "local_env": "Immm\nO (1a) O1[Ni]2[Ho][Ni]1[Ho]2\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nBa (1d) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nHo (2i) [O][Ho]([O])([O])([O])([O])[O].[O]\nO (4l) [Ho]O[Ni]123[Ba][Ho]3[Ho]2[Ba]1", + "composition": "BaHo2NiO5", + "cif_symmetrized": "data_BaHo2NiO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.79\n_cell_length_b 5.79\n_cell_length_c 11.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaHo2NiO5\n_chemical_formula_sum 'Ba2 Ho4 Ni2 O10'\n_cell_volume 249.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.0 1.0\n Ho Ho1 4 0.0 0.0 0.2 1.0\n Ni Ni2 2 0.0 0.5 0.5 1.0\n O O3 8 0.0 0.26 0.35 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_BaHo2NiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.79\n_cell_length_c 6.66\n_cell_angle_alpha 115.75\n_cell_angle_beta 106.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHo2NiO5\n_chemical_formula_sum 'Ba1 Ho2 Ni1 O5'\n_cell_volume 124.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.5 0.5 0.0 1.0\n Ho Ho7 1 0.3 0.8 0.59 1.0\n Ho Ho8 1 0.7 0.2 0.41 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.15 0.91 0.3 1.0\n O O2 1 0.85 0.09 0.7 1.0\n O O3 1 0.85 0.61 0.7 1.0\n O O4 1 0.15 0.39 0.3 1.0\n", + "zmatrix": "Ba\nHo 1 3.9\nHo 2 3.6 1 59\nNi 3 3.0 1 61 2 98\nO 4 1.9 3 51 1 63\nO 2 2.2 1 50 4 -122\nO 3 2.2 5 138 4 90\nO 3 2.2 2 41 7 -57\nO 4 2.2 2 2 3 52", + "mbid": "mb-log-kvrh-07758", + "atom_sequences": "Ba Ho Ho Ni O O O O O", + "atom_sequences_plusplus": "Ba Ho Ho Ni O O O O O 3.79 5.79 6.66 115 106 90", + "crystal_text_llm": "3.8 5.8 6.7\n115 106 90\nBa\n0.50 0.50 0.00\nHo\n0.30 0.80 0.59\nHo\n0.70 0.20 0.41\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.15 0.91 0.30\nO\n0.85 0.09 0.70\nO\n0.85 0.61 0.70\nO\n0.15 0.39 0.30", + "slices": "Ba Ho Ho Ni O O O O O 0 6 - o - 0 6 o o - 0 8 o o o 0 8 + o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o + o 0 4 o o o 0 7 - o - 0 7 o o - 0 5 o o o 0 5 + o o 1 8 o o o 1 7 - o o 1 7 o o o 1 5 o o o 1 6 - + o 1 6 o + o 1 4 o + + 2 4 o o o 2 5 o - o 2 5 + - o 2 8 o o o 2 8 + o o 2 6 o o o 2 7 o o o 3 7 - - - 3 6 - o - 3 4 - o o 3 4 o o o 3 5 o - o 3 8 o o o 5 8 o + o 6 7 o - o " + }, + { + "local_env": "P6_3/mmc\nCu (2d) [Zn]1234[Zn]567[Zn]891[Cu]1%1045[Zn]45%11[Zn@@]%122[Zn@@]34[Zn@]27[Zn@]36[Zn@]48[Zn@]9%12[Zn]154[Zn]%10%1123\nZn (6h) [Cu@@]123[Zn@@]45[Zn@@]61[Zn@@]17[Zn@]85[Zn]59%10[Zn]%1134[Zn]34%125[Zn]5%132[Cu]613[Zn]%12%13([Cu]9%1145)[Cu@]78%10", + "composition": "Cu2Zn6", + "cif_symmetrized": "data_Zn3Cu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Zn3Cu\n_chemical_formula_sum 'Zn6 Cu2'\n_cell_volume 109.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 6 0.17 0.34 0.25 1.0\n Cu Cu1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Zn3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Cu\n_chemical_formula_sum 'Zn6 Cu2'\n_cell_volume 109.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.17 0.34 0.25 1.0\n Zn Zn1 1 0.66 0.83 0.25 1.0\n Zn Zn2 1 0.17 0.83 0.25 1.0\n Zn Zn3 1 0.83 0.66 0.75 1.0\n Zn Zn4 1 0.34 0.17 0.75 1.0\n Zn Zn5 1 0.83 0.17 0.75 1.0\n Cu Cu6 1 0.33 0.67 0.75 1.0\n Cu Cu7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Zn\nZn 1 2.7\nZn 1 2.7 2 60\nZn 2 2.7 1 90 3 126\nZn 4 2.7 1 45 2 -180\nZn 4 2.7 5 60 2 -126\nCu 3 2.7 2 60 1 70\nCu 6 2.7 5 60 4 -70", + "mbid": "mb-log-kvrh-07765", + "atom_sequences": "Zn Zn Zn Zn Zn Zn Cu Cu", + "atom_sequences_plusplus": "Zn Zn Zn Zn Zn Zn Cu Cu 5.42 5.42 4.32 90 90 120", + "crystal_text_llm": "5.4 5.4 4.3\n90 90 119\nZn\n0.17 0.34 0.25\nZn\n0.66 0.83 0.25\nZn\n0.17 0.83 0.25\nZn\n0.83 0.66 0.75\nZn\n0.34 0.17 0.75\nZn\n0.83 0.17 0.75\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25", + "slices": "Zn Zn Zn Zn Zn Zn Cu Cu 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "R-3\nCu (1a) F[Cu](F)(F)(F)(F)F\nZr (1b) F[Zr](F)(F)(F)(F)F\nF (6f) F[Cu].[Zr]", + "composition": "CuF6Zr", + "cif_symmetrized": "data_ZrCuF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 14.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr3 Cu3 F18'\n_cell_volume 390.33\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 -0.0 0.0 0.5 1.0\n Cu Cu1 3 0.0 0.0 0.0 1.0\n F F2 18 0.0 0.45 0.75 1.0\n", + "cif_p1": "data_ZrCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.73\n_cell_angle_alpha 59.01\n_cell_angle_beta 59.01\n_cell_angle_gamma 59.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 130.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.81 0.7 0.25 1.0\n F F3 1 0.75 0.19 0.3 1.0\n F F4 1 0.7 0.25 0.81 1.0\n F F5 1 0.19 0.3 0.75 1.0\n F F6 1 0.3 0.75 0.19 1.0\n F F7 1 0.25 0.81 0.7 1.0\n", + "zmatrix": "Zr\nCu 1 7.1\nF 1 2.0 2 125\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 4 90 5 -90\nF 1 2.0 6 90 4 90\nF 1 2.0 5 90 3 -90", + "mbid": "mb-log-kvrh-07767", + "atom_sequences": "Zr Cu F F F F F F", + "atom_sequences_plusplus": "Zr Cu F F F F F F 5.73 5.73 5.73 59 59 59", + "crystal_text_llm": "5.7 5.7 5.7\n59 59 59\nZr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nF\n0.81 0.70 0.25\nF\n0.75 0.19 0.30\nF\n0.70 0.25 0.81\nF\n0.19 0.30 0.75\nF\n0.30 0.75 0.19\nF\n0.25 0.81 0.70", + "slices": "Zr Cu F F F F F F 0 5 o o o 0 6 o o o 0 7 o o o 0 3 o o o 0 4 o o o 0 2 o o o 1 2 - - o 1 4 - o - 1 3 - o o 1 7 o - - 1 6 o - o 1 5 o o - " + }, + { + "local_env": "Pm-3m\nZn (1a) [Ti@@]123[Ti@]45[Ti@]63[Ti]378[Ti@]92[Ti@]21[Ti@@]14[Ti]4%105[Ti]567[Zn]6784[Ti]421[Ti]396[Ti]%10574\nTi (3c) [Zn]1234[Ti@@]56[Ti]783[Ti]39%104[Ti]4%112[Ti@]21[Zn@]15[Ti@]56[Ti]689[Zn]734[Ti@]3%11[Ti@]21[Zn]%10563", + "composition": "Ti3Zn", + "cif_symmetrized": "data_Ti3Zn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3Zn\n_chemical_formula_sum 'Ti3 Zn1'\n_cell_volume 64.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Zn\n_chemical_formula_sum 'Ti3 Zn1'\n_cell_volume 64.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Zn Zn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.8 2 60\nZn 1 2.8 2 60 3 71", + "mbid": "mb-log-kvrh-07771", + "atom_sequences": "Ti Ti Ti Zn", + "atom_sequences_plusplus": "Ti Ti Ti Zn 4.02 4.02 4.02 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Zn 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "I4/mcm\nK (2a) [K][K].[K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nAl (2b) [Te][Al]([Te])([Te])[Te]\nTe (4h) [Al][Te][Al].[K][K].[K][K]", + "composition": "Al2K2Te4", + "cif_symmetrized": "data_KAlTe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.75\n_cell_length_b 8.75\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural KAlTe2\n_chemical_formula_sum 'K4 Al4 Te8'\n_cell_volume 537.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.25 1.0\n Al Al1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.16 0.34 0.5 1.0\n", + "cif_p1": "data_KAlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02\n_cell_length_b 7.12\n_cell_length_c 7.12\n_cell_angle_alpha 75.92\n_cell_angle_beta 60.45\n_cell_angle_gamma 60.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlTe2\n_chemical_formula_sum 'K2 Al2 Te4'\n_cell_volume 268.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.0 0.0 1.0\n K K3 1 0.25 0.0 0.0 1.0\n Al Al0 1 0.75 0.5 0.5 1.0\n Al Al1 1 0.25 0.5 0.5 1.0\n Te Te4 1 0.16 0.5 0.17 1.0\n Te Te5 1 0.34 0.83 0.5 1.0\n Te Te6 1 0.66 0.17 0.5 1.0\n Te Te7 1 0.84 0.5 0.83 1.0\n", + "zmatrix": "K\nK 1 3.5\nAl 1 5.6 2 129\nAl 3 3.5 1 51 2 0\nTe 4 2.7 2 34 1 109\nTe 4 2.7 3 49 5 -90\nTe 3 2.7 4 49 1 -45\nTe 3 2.7 7 116 6 123", + "mbid": "mb-log-kvrh-07789", + "atom_sequences": "K K Al Al Te Te Te Te", + "atom_sequences_plusplus": "K K Al Al Te Te Te Te 7.02 7.12 7.12 75 60 60", + "crystal_text_llm": "7.0 7.1 7.1\n75 60 60\nK\n0.75 0.00 0.00\nK\n0.25 0.00 0.00\nAl\n0.75 0.50 0.50\nAl\n0.25 0.50 0.50\nTe\n0.16 0.50 0.17\nTe\n0.34 0.83 0.50\nTe\n0.66 0.17 0.50\nTe\n0.84 0.50 0.83", + "slices": "K K Al Al Te Te Te Te 0 7 o - - 0 7 o o - 0 5 o - o 0 5 + - - 0 1 o o o 0 1 + o o 0 4 o o o 0 4 + - o 0 6 o o - 0 6 o o o 1 4 o - o 1 4 o o o 1 7 - o - 1 7 o - - 1 6 - o o 1 6 o o - 1 5 o - - 1 5 o - o 2 6 o o o 2 5 o o o 2 4 + o o 2 7 o o o 3 4 o o o 3 7 - o o 3 6 o o o 3 5 o o o " + }, + { + "local_env": "P4/mmm\nFe (2a) [Fe@]123[Pd@@]45[Pd]673[Fe@]38[Pd@@]91[Pd]1%102[Fe@@]24[Pd]4%115[Fe]5%1261[Pd]139[Pd]%1025[Fe@]%111[Pd]784%12\nPd (2d) [Fe]1234[Fe]567[Pd@@]83[Fe]39%10[Pd@@]%112[Fe@@]21[Fe@@]16[Pd@]67[Fe]78%10[Pd]8453[Fe]39%11[Pd@]21[Fe]6783", + "composition": "Fe2Pd2", + "cif_symmetrized": "data_FePd\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 2.72\n_cell_length_b 2.72\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural FePd\n_chemical_formula_sum 'Fe1 Pd1'\n_cell_volume 27.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_FePd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePd\n_chemical_formula_sum 'Fe2 Pd2'\n_cell_volume 55.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nPd 1 2.7 2 60\nPd 1 2.7 2 60 3 -71", + "mbid": "mb-log-kvrh-07790", + "atom_sequences": "Fe Fe Pd Pd", + "atom_sequences_plusplus": "Fe Fe Pd Pd 3.78 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", + "slices": "Fe Pd 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Tl]12[Ti]345[Ti]671[Ti@]15[Ti@@]58[Ti@]94[Ti]423[Ti@]26[Ti@@]37[Ti@@]18[Ti@@]13[Ti@@]42[Ti@@]591\nC (1b) [C@@]123[Ti]456[Ti]781[Ti]124[Ti@@]26[Ti]357[Ti@@]812\nTi (3c) [C][Ti][C]", + "composition": "CTi3Tl", + "cif_symmetrized": "data_Ti3TlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3TlC\n_chemical_formula_sum 'Ti3 Tl1 C1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ti3TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3TlC\n_chemical_formula_sum 'Ti3 Tl1 C1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Ti Ti3 1 0.5 0.0 0.5 1.0\n Tl Tl4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 2 3.0 1 60\nTl 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-07791", + "atom_sequences": "Ti Ti Ti Tl C", + "atom_sequences_plusplus": "Ti Ti Ti Tl C 4.26 4.26 4.26 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Ti Ti Ti Tl C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "P6/mmm\nZr (1a) [Co]1234[Co]567[B]83[Co]39%10[B]%112[Co]2%121[Zr]1%1345[Co]456[B]67[Co]789[Co]896[B]65[Co]5%134[Co]421[B]1%12[Co]23%11[Co]3%111[B]54[Co]96%11[Zr]%107823.[Zr]\nB (2c) [Co@]123[Zr@@]45[Co]673[Co]382[Zr@]21[Co@@]14[Co]495[Co]21([B]634)[Zr]789\nCo (3g) [Zr][B@]12[Co]3[Co@]41[Co]152([B@]34[Zr])[Co@]23[B@@]1([Co]3[B@@]52[Zr])[Zr]", + "composition": "B2Co3Zr", + "cif_symmetrized": "data_ZrCo3B2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural ZrCo3B2\n_chemical_formula_sum 'Zr1 Co3 B2'\n_cell_volume 62.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n B B2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_ZrCo3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCo3B2\n_chemical_formula_sum 'Zr1 Co3 B2'\n_cell_volume 62.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr5 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.5 0.5 0.5 1.0\n Co Co3 1 0.5 0.0 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Zr\nCo 1 2.9\nCo 2 2.4 1 65\nCo 2 2.4 1 65 3 -146\nB 3 2.1 2 54 1 79\nB 2 2.1 4 54 1 79", + "mbid": "mb-log-kvrh-07799", + "atom_sequences": "Zr Co Co Co B B", + "atom_sequences_plusplus": "Zr Co Co Co B B 4.87 4.87 3.03 90 90 120", + "crystal_text_llm": "4.9 4.9 3.0\n90 90 119\nZr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00", + "slices": "Zr Co Co Co B B 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 0 o o + 1 5 o o o 1 5 o o + 1 2 o + o 1 2 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o o + 2 3 o - o 2 3 + o o 2 5 o - o 2 5 o - + 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + " + }, + { + "local_env": "Cmcm\nSi (2c) [Al]12[Al]3[Fe]452[Si]2678[Fe@]91[Fe@]32[Si]169[Fe@@]27[Al]5[Al]4[Fe@@]812\nSi (2c) [Si]1[Fe@]23[Fe]456[Fe]783[Si]392[Fe]2%101[Si]1473[Fe]32([Fe]9%101[Si]8)[Al]5[Al]63\nFe (2c) [Si][Fe]123([Si])[Si]4[Al]5[Si]672[Al@@]3([Si]1[Al]57)[Al]46\nFe (4f) [Al]12[Al]3[Si]4[Fe]5678[Si]3[Si@@]37[Fe]79%105[Si]1[Si@@]9([Si]27)[Fe@]83[Si@@]46%10\nSi (4f) [Si]1[Fe@]23[Al][Fe@]45[Si]6783[Fe@]1([Al]4)[Si]7[Fe@]58[Si]26\nAl (4f) [Si]1[Fe]234[Si]5[Al@]63[Fe]371[Al]1894[Si]2[Fe]([Si]71)[Al]9[Fe@]58[Si]63", + "composition": "Al4Fe6Si8", + "cif_symmetrized": "data_Al2Fe3Si4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.65\n_cell_length_b 12.22\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Al2Fe3Si4\n_chemical_formula_sum 'Al8 Fe12 Si16'\n_cell_volume 449.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 8 0.0 0.06 0.61 1.0\n Fe Fe1 8 0.0 0.15 0.13 1.0\n Fe Fe2 4 0.0 0.35 0.25 1.0\n Si Si3 8 0.0 0.32 0.01 1.0\n Si Si4 4 0.0 0.26 0.75 1.0\n Si Si5 4 0.0 0.45 0.75 1.0\n", + "cif_p1": "data_Al2Fe3Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 6.37\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Fe3Si4\n_chemical_formula_sum 'Al4 Fe6 Si8'\n_cell_volume 224.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.06 0.12 0.89 1.0\n Al Al1 1 0.94 0.88 0.11 1.0\n Al Al2 1 0.06 0.12 0.61 1.0\n Al Al3 1 0.94 0.88 0.39 1.0\n Fe Fe4 1 0.15 0.3 0.37 1.0\n Fe Fe5 1 0.85 0.7 0.63 1.0\n Fe Fe6 1 0.15 0.3 0.13 1.0\n Fe Fe7 1 0.85 0.7 0.87 1.0\n Fe Fe8 1 0.35 0.7 0.25 1.0\n Fe Fe9 1 0.65 0.3 0.75 1.0\n Si Si10 1 0.32 0.64 0.49 1.0\n Si Si11 1 0.68 0.36 0.51 1.0\n Si Si12 1 0.32 0.64 0.01 1.0\n Si Si13 1 0.68 0.36 0.99 1.0\n Si Si14 1 0.55 0.09 0.25 1.0\n Si Si15 1 0.45 0.91 0.75 1.0\n Si Si16 1 0.74 0.48 0.25 1.0\n Si Si17 1 0.26 0.52 0.75 1.0\n", + "zmatrix": "Al\nAl 1 9.4\nAl 1 2.8 2 33\nAl 2 2.8 3 45 1 0\nFe 3 2.6 4 43 2 -13\nFe 4 2.6 5 70 3 0\nFe 5 2.5 2 56 4 180\nFe 6 2.5 1 56 3 180\nFe 2 2.6 4 56 5 32\nFe 1 2.6 3 56 6 -32\nSi 6 2.3 5 33 9 48\nSi 5 2.3 6 33 10 -48\nSi 7 2.4 9 55 2 -46\nSi 8 2.4 10 55 1 46\nSi 7 2.6 5 61 12 47\nSi 6 2.6 8 61 11 47\nSi 9 2.3 15 27 5 131\nSi 10 2.3 16 27 6 -131", + "mbid": "mb-log-kvrh-07801", + "atom_sequences": "Al Al Al Al Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si", + "atom_sequences_plusplus": "Al Al Al Al Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 3.65 6.37 10.08 90 90 106", + "crystal_text_llm": "3.6 6.4 10.1\n90 90 106\nAl\n0.06 0.12 0.89\nAl\n0.94 0.88 0.11\nAl\n0.06 0.12 0.61\nAl\n0.94 0.88 0.39\nFe\n0.15 0.30 0.37\nFe\n0.85 0.70 0.63\nFe\n0.15 0.30 0.13\nFe\n0.85 0.70 0.87\nFe\n0.35 0.70 0.25\nFe\n0.65 0.30 0.75\nSi\n0.32 0.64 0.49\nSi\n0.68 0.36 0.51\nSi\n0.32 0.64 0.01\nSi\n0.68 0.36 0.99\nSi\n0.55 0.09 0.25\nSi\n0.45 0.91 0.75\nSi\n0.74 0.48 0.25\nSi\n0.26 0.52 0.75", + "slices": "Al Al Al Al Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si Si Si 0 15 - - o 0 15 o - o 0 9 - o o 0 9 o o o 0 13 - o o 0 13 o o o 0 7 - - o 0 1 - - + 0 17 o o o 0 2 o o o 0 6 o o + 1 12 o o o 1 12 + o o 1 16 o o o 1 8 o o o 1 8 + o o 1 14 o + o 1 14 + + o 1 7 o o - 1 6 + + o 1 3 o o o 2 15 - - o 2 15 o - o 2 11 - o o 2 11 o o o 2 9 - o o 2 9 o o o 2 3 - - o 2 5 - - o 2 4 o o o 2 17 o o o 3 16 o o o 3 8 o o o 3 8 + o o 3 10 o o o 3 10 + o o 3 14 o + o 3 14 + + o 3 5 o o o 3 4 + + o 4 14 - o o 4 14 o o o 4 16 - o o 4 16 o o o 4 11 - o o 4 11 o o o 4 8 o o o 4 6 o o o 4 10 o o o 5 11 o o o 5 10 o o o 5 10 + o o 5 17 o o o 5 17 + o o 5 15 o o o 5 15 + o o 5 9 o o o 5 7 o o o 6 14 - o o 6 14 o o o 6 13 - o - 6 13 o o - 6 16 - o o 6 16 o o o 6 12 o o o 6 8 o o o 7 17 o o o 7 17 + o o 7 12 o o + 7 12 + o + 7 13 o o o 7 15 o o o 7 15 + o o 7 9 o o o 8 16 - o o 8 16 o o o 8 12 o o o 8 10 o o o 8 14 o + o 9 15 o - o 9 17 o o o 9 17 + o o 9 11 o o o 9 13 o o o 10 11 - o o 10 11 o o o 10 17 o o o 11 16 o o o 12 13 - o - 12 13 o o - 12 17 o o - 13 16 o o + 14 16 o o o 15 17 o o o " + }, + { + "local_env": "P4/nbm\nK (2a) [K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nPr (2b) [Te][Pr]([Te])([Te])([Te])([Te])[Te].[Te].[Te]\nTe (8m) [K][Te][Pr][Te][Te][Pr]([Te][Te])[Te][K]", + "composition": "K2Pr2Te8", + "cif_symmetrized": "data_KPrTe4\n_symmetry_space_group_name_H-M P4/nbm\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 9.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 125\n_chemical_formula_structural KPrTe4\n_chemical_formula_sum 'K2 Pr2 Te8'\n_cell_volume 438.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x, z'\n 3 '-x, -y, z'\n 4 'y, -x, z'\n 5 'x, -y, -z'\n 6 '-y, -x, -z'\n 7 '-x, y, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y+1/2, -x+1/2, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y+1/2, x+1/2, -z'\n 13 '-x+1/2, y+1/2, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x+1/2, -y+1/2, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.0 0.0 0.0 1.0\n Pr Pr1 2 0.0 0.0 0.5 1.0\n Te Te2 8 0.14 0.36 0.28 1.0\n", + "cif_p1": "data_KPrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 9.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPrTe4\n_chemical_formula_sum 'K2 Pr2 Te8'\n_cell_volume 438.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.0 1.0\n K K1 1 0.25 0.25 0.0 1.0\n Pr Pr10 1 0.75 0.75 0.5 1.0\n Pr Pr11 1 0.25 0.25 0.5 1.0\n Te Te2 1 0.61 0.11 0.28 1.0\n Te Te3 1 0.39 0.61 0.28 1.0\n Te Te4 1 0.11 0.89 0.28 1.0\n Te Te5 1 0.61 0.39 0.72 1.0\n Te Te6 1 0.89 0.11 0.72 1.0\n Te Te7 1 0.89 0.39 0.28 1.0\n Te Te8 1 0.11 0.61 0.72 1.0\n Te Te9 1 0.39 0.89 0.72 1.0\n", + "zmatrix": "K\nK 1 4.9\nPr 1 4.5 2 90\nPr 2 4.5 3 48 1 180\nTe 4 3.3 2 54 3 -67\nTe 4 3.3 3 42 2 -28\nTe 6 2.8 4 108 3 -112\nTe 3 3.3 4 42 5 -100\nTe 8 2.8 5 71 3 -114\nTe 5 2.8 3 39 1 59\nTe 4 3.3 8 70 6 -84\nTe 11 2.8 3 39 8 120", + "mbid": "mb-log-kvrh-07807", + "atom_sequences": "K K Pr Pr Te Te Te Te Te Te Te Te", + "atom_sequences_plusplus": "K K Pr Pr Te Te Te Te Te Te Te Te 6.97 6.97 9.03 90 90 90", + "crystal_text_llm": "7.0 7.0 9.0\n90 90 90\nK\n0.75 0.75 0.00\nK\n0.25 0.25 0.00\nPr\n0.75 0.75 0.50\nPr\n0.25 0.25 0.50\nTe\n0.61 0.11 0.28\nTe\n0.39 0.61 0.28\nTe\n0.11 0.89 0.28\nTe\n0.61 0.39 0.72\nTe\n0.89 0.11 0.72\nTe\n0.89 0.39 0.28\nTe\n0.11 0.61 0.72\nTe\n0.39 0.89 0.72", + "slices": "K K Pr Pr Te Te Te Te Te Te Te Te 0 7 o o - 0 5 o o o 0 11 o o - 0 4 o + o 0 10 + o - 0 9 o o o 0 8 o + - 0 6 + o o 1 8 - o - 1 6 o - o 1 10 o o - 1 9 - o o 1 11 o - - 1 4 o o o 1 7 o o - 1 5 o o o 2 5 o o o 2 7 o o o 2 4 o + o 2 11 o o o 2 9 o o o 2 10 + o o 2 6 + o o 2 8 o + o 3 6 o - o 3 8 - o o 3 9 - o o 3 10 o o o 3 4 o o o 3 11 o - o 3 5 o o o 3 7 o o o 4 6 o - o 4 6 + - o 4 5 o - o 4 5 o o o 4 9 o o o 5 9 - o o 5 9 o o o 5 6 o o o 6 9 - o o 6 9 - + o 7 11 o - o 7 11 o o o 7 10 o o o 7 10 + o o 7 8 o o o 8 11 o - o 8 11 + - o 8 10 + - o 8 10 + o o 10 11 o o o " + }, + { + "local_env": "Pm-3m\nNd (1a) [Sn][Nd]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Nd]234[Sn][Nd]561[Sn]14[Nd]4([Sn]2)([Sn]3)[Sn][Nd]1([Sn]5)([Sn]6)[Sn]4", + "composition": "NdSn3", + "cif_symmetrized": "data_NdSn3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdSn3\n_chemical_formula_sum 'Nd1 Sn3'\n_cell_volume 109.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Sn Sn1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NdSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSn3\n_chemical_formula_sum 'Nd1 Sn3'\n_cell_volume 109.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Nd\nSn 1 3.4\nSn 1 3.4 2 60\nSn 2 3.4 3 60 1 71", + "mbid": "mb-log-kvrh-07816", + "atom_sequences": "Nd Sn Sn Sn", + "atom_sequences_plusplus": "Nd Sn Sn Sn 4.78 4.78 4.78 90 90 90", + "crystal_text_llm": "4.8 4.8 4.8\n90 90 90\nNd\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", + "slices": "Nd Sn Sn Sn 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P-1\nCu (1a) F[Cu](F)(F)(F)(F)F\nZr (1e) F[Zr](F)(F)(F)(F)F\nF (2i) F[Cu].[Zr]\nF (2i) F[Cu].[Zr]\nF (2i) F[Zr].[Cu]", + "composition": "CuF6Zr", + "cif_symmetrized": "data_ZrCuF6\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.68\n_cell_angle_alpha 119.25\n_cell_angle_beta 118.16\n_cell_angle_gamma 90.52\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 129.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 2 0.21 0.72 0.01 1.0\n F F3 2 0.24 0.17 0.92 1.0\n F F4 2 0.29 0.3 0.52 1.0\n", + "cif_p1": "data_ZrCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 90.52\n_cell_angle_beta 118.69\n_cell_angle_gamma 119.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 129.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.99 0.2 0.71 1.0\n F F3 1 0.52 0.23 0.22 1.0\n F F4 1 0.01 0.8 0.29 1.0\n F F5 1 0.48 0.77 0.78 1.0\n F F6 1 0.08 0.32 0.25 1.0\n F F7 1 0.92 0.68 0.75 1.0\n", + "zmatrix": "Zr\nCu 1 3.9\nF 2 4.6 1 94\nF 2 2.2 3 27 1 101\nF 1 2.1 2 98 4 88\nF 1 2.0 5 89 4 71\nF 2 2.0 1 13 6 -43\nF 4 2.9 3 61 6 25", + "mbid": "mb-log-kvrh-07819", + "atom_sequences": "Zr Cu F F F F F F", + "atom_sequences_plusplus": "Zr Cu F F F F F F 5.76 5.59 5.59 90 118 119", + "crystal_text_llm": "5.8 5.6 5.6\n90 118 119\nZr\n0.00 0.50 0.50\nCu\n0.00 0.00 0.00\nF\n0.99 0.20 0.71\nF\n0.52 0.23 0.22\nF\n0.01 0.80 0.29\nF\n0.48 0.77 0.78\nF\n0.08 0.32 0.25\nF\n0.92 0.68 0.75", + "slices": "Zr Cu F F F F F F 0 3 - o o 0 4 o o o 0 7 - o o 0 6 o o o 0 2 - o o 0 5 o o o 1 5 - - - 1 2 - o - 1 6 o o o 1 7 - - - 1 4 o - o 1 3 o o o " + }, + { + "local_env": "Pmn2_1\nS (2a) [Co]S([Sb])([Co])[Co]\nSb (2a) [Co][Sb]([Co])[Co].[S]\nCo (2a) [S][Co]([Sb])([Sb])([Sb])([S])[S]", + "composition": "Co2S2Sb2", + "cif_symmetrized": "data_CoSbS\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.64\n_cell_length_b 4.85\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co2 Sb2 S2'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.28 1.0 1.0\n Sb Sb1 2 0.0 0.04 0.37 1.0\n S S2 2 0.0 0.46 0.64 1.0\n", + "cif_p1": "data_CoSbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 4.85\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co2 Sb2 S2'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co2 1 0.0 0.28 1.0 1.0\n Co Co3 1 0.5 0.72 0.5 1.0\n Sb Sb4 1 0.0 0.04 0.37 1.0\n Sb Sb5 1 0.5 0.96 0.87 1.0\n S S0 1 0.5 0.54 0.14 1.0\n S S1 1 0.0 0.46 0.64 1.0\n", + "zmatrix": "Co\nCo 1 4.0\nSb 2 3.9 1 58\nSb 2 2.5 1 68 3 174\nS 2 2.3 3 60 4 -175\nS 1 2.3 2 30 3 -43", + "mbid": "mb-log-kvrh-07821", + "atom_sequences": "Co Co Sb Sb S S", + "atom_sequences_plusplus": "Co Co Sb Sb S S 3.64 4.85 5.84 90 90 90", + "crystal_text_llm": "3.6 4.9 5.8\n90 90 90\nCo\n0.00 0.28 1.00\nCo\n0.50 0.72 0.50\nSb\n0.00 0.04 0.37\nSb\n0.50 0.96 0.87\nS\n0.50 0.54 0.14\nS\n0.00 0.46 0.64", + "slices": "Co Co Sb Sb S S 0 3 - - o 0 3 o - o 0 4 - o + 0 4 o o + 0 2 o o + 0 5 o o o 1 5 o o o 1 5 + o o 1 2 o + o 1 2 + + o 1 4 o o o 1 3 o o o 2 5 o o o 3 4 o o + " + }, + { + "local_env": "Pmn2_1\nO (2a) [Mn]O[Co].[Mn][Mn]\nO (2a) [Mn]O[Mn].[Co]\nO (2a) [Mn]O[Mn].[Co]\nO (2a) [Mn]O[Mn].[Mn].[Co]\nCo (2a) [O][Co]([O])([O])([O])([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nO (4b) [Mn]O[Co].[Mn].[Co]\nO (4b) [Mn]O[Mn].[Co]\nMn (4b) [O][Mn]([O])([O])([O])([O])[O]", + "composition": "Co4Mn6O16", + "cif_symmetrized": "data_Mn3(CoO4)2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 5.87\n_cell_length_b 5.02\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural Mn3(CoO4)2\n_chemical_formula_sum 'Mn6 Co4 O16'\n_cell_volume 277.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.24 0.16 0.0 1.0\n Mn Mn1 2 0.0 0.33 0.5 1.0\n Co Co2 2 0.0 0.66 0.82 1.0\n Co Co3 2 0.0 0.67 0.21 1.0\n O O4 4 0.22 0.52 0.38 1.0\n O O5 4 0.24 0.16 0.6 1.0\n O O6 2 0.0 0.03 0.89 1.0\n O O7 2 0.0 0.32 0.11 1.0\n O O8 2 0.0 0.66 0.61 1.0\n O O9 2 0.0 1.0 0.39 1.0\n", + "cif_p1": "data_Mn3(CoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.87\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(CoO4)2\n_chemical_formula_sum 'Mn6 Co4 O16'\n_cell_volume 277.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.16 0.76 1.0 1.0\n Mn Mn1 1 0.84 0.74 0.5 1.0\n Mn Mn2 1 0.84 0.26 0.5 1.0\n Mn Mn3 1 0.16 0.24 1.0 1.0\n Mn Mn4 1 0.67 0.5 0.0 1.0\n Mn Mn5 1 0.33 0.0 0.5 1.0\n Co Co6 1 0.67 0.0 0.79 1.0\n Co Co7 1 0.33 0.5 0.29 1.0\n Co Co8 1 0.34 0.5 0.68 1.0\n Co Co9 1 0.66 0.0 0.18 1.0\n O O10 1 0.84 0.26 0.9 1.0\n O O11 1 0.16 0.24 0.4 1.0\n O O12 1 0.16 0.76 0.4 1.0\n O O13 1 0.84 0.74 0.9 1.0\n O O14 1 0.52 0.22 0.62 1.0\n O O15 1 0.48 0.28 0.12 1.0\n O O16 1 0.48 0.72 0.12 1.0\n O O17 1 0.52 0.78 0.62 1.0\n O O18 1 0.32 0.0 0.89 1.0\n O O19 1 0.68 0.5 0.39 1.0\n O O20 1 0.34 0.5 0.89 1.0\n O O21 1 0.66 0.0 0.39 1.0\n O O22 1 1.0 0.0 0.61 1.0\n O O23 1 0.0 0.5 0.11 1.0\n O O24 1 0.97 0.5 0.61 1.0\n O O25 1 0.03 0.0 0.11 1.0\n", + "zmatrix": "Mn\nMn 1 5.8\nMn 2 2.8 1 91\nMn 1 3.0 3 63 2 -180\nMn 2 5.0 3 73 1 -134\nMn 3 3.0 4 59 2 -126\nCo 6 3.2 3 62 4 -38\nCo 5 3.2 3 45 2 -73\nCo 2 3.4 3 65 6 34\nCo 5 3.4 6 32 3 92\nO 7 2.0 9 73 4 -80\nO 6 1.9 8 26 9 92\nO 8 2.0 12 98 9 -48\nO 11 2.8 9 66 1 -57\nO 9 2.0 3 32 6 36\nO 10 2.0 5 31 8 34\nO 5 2.0 8 41 16 163\nO 9 2.0 2 32 13 -73\nO 4 1.9 7 27 11 -157\nO 3 1.9 2 42 8 14\nO 9 2.0 1 30 4 -34\nO 6 2.0 10 29 3 -34\nO 3 2.0 7 47 22 -81\nO 8 2.3 17 74 16 -78\nO 3 1.9 2 42 20 -173\nO 16 2.8 24 65 12 70", + "mbid": "mb-log-kvrh-07842", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 5.02 5.87 9.4 90 90 90", + "crystal_text_llm": "5.0 5.9 9.4\n90 90 90\nMn\n0.16 0.76 1.00\nMn\n0.84 0.74 0.50\nMn\n0.84 0.26 0.50\nMn\n0.16 0.24 1.00\nMn\n0.67 0.50 0.00\nMn\n0.33 0.00 0.50\nCo\n0.67 0.00 0.79\nCo\n0.33 0.50 0.29\nCo\n0.34 0.50 0.68\nCo\n0.66 0.00 0.18\nO\n0.84 0.26 0.90\nO\n0.16 0.24 0.40\nO\n0.16 0.76 0.40\nO\n0.84 0.74 0.90\nO\n0.52 0.22 0.62\nO\n0.48 0.28 0.12\nO\n0.48 0.72 0.12\nO\n0.52 0.78 0.62\nO\n0.32 0.00 0.89\nO\n0.68 0.50 0.39\nO\n0.34 0.50 0.89\nO\n0.66 0.00 0.39\nO\n1.00 0.00 0.61\nO\n0.00 0.50 0.11\nO\n0.97 0.50 0.61\nO\n0.03 0.00 0.11", + "slices": "Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 0 13 - o o 0 23 o o + 0 25 o + + 0 20 o o o 0 16 o o + 0 18 o + o 1 19 o o o 1 21 o + o 1 17 o o o 1 24 o o o 1 12 + o o 1 22 o + o 2 21 o o o 2 14 o o o 2 19 o o o 2 11 + o o 2 22 o o o 2 24 o o o 3 25 o o + 3 10 - o o 3 23 o o + 3 18 o o o 3 20 o o o 3 15 o o + 4 15 o o o 4 20 o o - 4 16 o o o 4 10 o o - 4 13 o o - 4 23 + o o 5 12 o - o 5 11 o o o 5 22 - o o 5 17 o - o 5 21 o o o 5 14 o o o 6 17 o - o 6 14 o o o 6 18 o o o 6 13 o - o 6 22 o o o 6 10 o o o 7 11 o o o 7 23 o o o 7 12 o o o 7 15 o o o 7 16 o o o 7 19 o o o 8 24 - o o 8 14 o o o 8 17 o o o 8 20 o o o 9 16 o - o 9 15 o o o 9 21 o o o 9 25 + o o " + }, + { + "local_env": "Pm-3m\nSb (1a) [Sb]12[Rh]345[Rh]671[Rh]123[Rh@]23[Rh@]87[Rh@]76[Rh@]65[Rh@]54[Rh@@]12[Rh@]15[Rh@]76[Rh@]381\nRh (3c) [Rh]1[Rh]2[Rh]3[Rh]1[Rh]1456[Rh]789[Sb]2[Rh@]27[Sb]3[Rh]362[Sb]4[Rh]593[Sb]18", + "composition": "Rh3Sb", + "cif_symmetrized": "data_SbRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SbRh3\n_chemical_formula_sum 'Sb1 Rh3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SbRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRh3\n_chemical_formula_sum 'Sb1 Rh3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sb\nRh 1 2.8\nRh 2 2.8 1 60\nRh 2 2.8 1 60 3 -71", + "mbid": "mb-log-kvrh-07850", + "atom_sequences": "Sb Rh Rh Rh", + "atom_sequences_plusplus": "Sb Rh Rh Rh 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", + "slices": "Sb Rh Rh Rh 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "C2/m\nN (2i) N#[Tc]\nN (2i) [N][N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N]\nTc (2i) [N][Tc]([N])([N])([N])[N]\nN (2i) [Sr][N]12[Tc][N][Tc]2[N][Tc]1", + "composition": "N6Sr2Tc2", + "cif_symmetrized": "data_SrTcN3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.55\n_cell_length_b 3.77\n_cell_length_c 6.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural SrTcN3\n_chemical_formula_sum 'Sr4 Tc4 N12'\n_cell_volume 306.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.12 0.5 0.33 1.0\n Tc Tc1 4 0.16 0.0 0.86 1.0\n N N2 4 0.01 0.0 0.91 1.0\n N N3 4 0.16 0.0 0.6 1.0\n N N4 4 0.18 0.5 0.99 1.0\n", + "cif_p1": "data_SrTcN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.55\n_cell_length_c 6.71\n_cell_angle_alpha 104.36\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTcN3\n_chemical_formula_sum 'Sr2 Tc2 N6'\n_cell_volume 153.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.38 0.77 0.67 1.0\n Sr Sr1 1 0.62 0.23 0.33 1.0\n Tc Tc2 1 0.84 0.69 0.14 1.0\n Tc Tc3 1 0.16 0.31 0.86 1.0\n N N4 1 0.68 0.36 0.99 1.0\n N N5 1 0.99 0.99 0.09 1.0\n N N6 1 0.01 0.01 0.91 1.0\n N N7 1 0.84 0.69 0.4 1.0\n N N8 1 0.32 0.64 0.01 1.0\n N N9 1 0.16 0.31 0.6 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTc 2 3.4 1 64\nTc 1 3.4 2 64 3 -180\nN 4 2.1 1 96 2 81\nN 3 2.0 1 104 2 -174\nN 4 2.0 5 89 2 104\nN 3 1.8 1 30 2 -60\nN 3 2.1 6 89 8 114\nN 4 1.8 2 30 1 60", + "mbid": "mb-log-kvrh-07851", + "atom_sequences": "Sr Sr Tc Tc N N N N N N", + "atom_sequences_plusplus": "Sr Sr Tc Tc N N N N N N 3.77 6.55 6.71 104 90 106", + "crystal_text_llm": "3.8 6.6 6.7\n104 90 106\nSr\n0.38 0.77 0.67\nSr\n0.62 0.23 0.33\nTc\n0.84 0.69 0.14\nTc\n0.16 0.31 0.86\nN\n0.68 0.36 0.99\nN\n0.99 0.99 0.09\nN\n0.01 0.01 0.91\nN\n0.84 0.69 0.40\nN\n0.32 0.64 0.01\nN\n0.16 0.31 0.60", + "slices": "Sr Sr Tc Tc N N N N N N 0 7 - o o 0 7 o o o 0 8 o o + 0 9 o o o 0 6 o + o 0 6 + + o 1 5 - - o 1 5 o - o 1 9 o o o 1 9 + o o 1 7 o o o 1 4 o o - 2 8 o o o 2 8 + o o 2 4 o o - 2 5 o o o 2 7 o o o 3 6 o o o 3 4 - o o 3 4 o o o 3 9 o o o 3 8 o o + 5 6 + + - " + }, + { + "local_env": "R3c\nNa (2a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (6b) [Nb]O[Nb]([Na])[Na]", + "composition": "Na2Nb2O6", + "cif_symmetrized": "data_NaNbO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 14.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na6 Nb6 O18'\n_cell_volume 377.7\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.0 0.0 0.23 1.0\n Nb Nb1 6 0.0 0.0 0.49 1.0\n O O2 18 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 5.68\n_cell_angle_alpha 58.78\n_cell_angle_beta 58.78\n_cell_angle_gamma 58.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.27 0.27 0.27 1.0\n Na Na7 1 0.77 0.77 0.77 1.0\n Nb Nb8 1 0.01 0.01 0.01 1.0\n Nb Nb9 1 0.51 0.51 0.51 1.0\n O O0 1 0.24 0.82 0.68 1.0\n O O1 1 0.82 0.68 0.24 1.0\n O O2 1 0.68 0.24 0.82 1.0\n O O3 1 0.18 0.32 0.74 1.0\n O O4 1 0.74 0.18 0.32 1.0\n O O5 1 0.32 0.74 0.18 1.0\n", + "zmatrix": "Na\nNa 1 7.0\nNb 1 3.7 2 180\nNb 1 3.4 2 0 3 90\nO 4 1.9 2 61 1 -179\nO 4 1.9 5 98 2 -50\nO 4 1.9 5 98 6 100\nO 4 2.2 1 49 5 60\nO 4 2.2 1 49 8 120\nO 4 2.2 1 49 9 120", + "mbid": "mb-log-kvrh-07853", + "atom_sequences": "Na Na Nb Nb O O O O O O", + "atom_sequences_plusplus": "Na Na Nb Nb O O O O O O 5.68 5.68 5.68 58 58 58", + "crystal_text_llm": "5.7 5.7 5.7\n58 58 58\nNa\n0.27 0.27 0.27\nNa\n0.77 0.77 0.77\nNb\n0.01 0.01 0.01\nNb\n0.51 0.51 0.51\nO\n0.24 0.82 0.68\nO\n0.82 0.68 0.24\nO\n0.68 0.24 0.82\nO\n0.18 0.32 0.74\nO\n0.74 0.18 0.32\nO\n0.32 0.74 0.18", + "slices": "Na Na Nb Nb O O O O O O 0 4 o - o 0 5 - o o 0 7 o o o 0 6 o o - 0 8 o o o 0 9 o o o 1 9 o o + 1 7 + o o 1 5 o o + 1 8 o + o 1 4 + o o 1 6 o + o 2 5 - - o 2 6 - o - 2 8 - o o 2 4 o - - 2 9 o - o 2 7 o o - 3 7 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 6 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nTi (2a) I[Ti](I)(I)(I)(I)I\nCs (2d) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I]\nI (6h) [Ti][Ti]I", + "composition": "Cs2I6Ti2", + "cif_symmetrized": "data_CsTiI3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 8.34\n_cell_length_b 8.34\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CsTiI3\n_chemical_formula_sum 'Cs2 Ti2 I6'\n_cell_volume 421.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.75 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n I I2 6 0.16 0.32 0.25 1.0\n", + "cif_p1": "data_CsTiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.34\n_cell_length_b 8.34\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTiI3\n_chemical_formula_sum 'Cs2 Ti2 I6'\n_cell_volume 421.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.67 0.33 0.25 1.0\n Cs Cs1 1 0.33 0.67 0.75 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n I I4 1 0.84 0.16 0.75 1.0\n I I5 1 0.68 0.84 0.25 1.0\n I I6 1 0.16 0.84 0.25 1.0\n I I7 1 0.32 0.16 0.75 1.0\n I I8 1 0.84 0.68 0.75 1.0\n I I9 1 0.16 0.32 0.25 1.0\n", + "zmatrix": "Cs\nCs 1 6.0\nTi 1 5.1 2 80\nTi 3 3.5 2 43 1 98\nI 1 4.3 4 90 2 90\nI 1 4.2 2 46 4 136\nI 2 4.3 6 61 4 -90\nI 4 2.9 2 55 1 63\nI 2 4.2 6 59 1 58\nI 3 2.9 4 53 1 -60", + "mbid": "mb-log-kvrh-07862", + "atom_sequences": "Cs Cs Ti Ti I I I I I I", + "atom_sequences_plusplus": "Cs Cs Ti Ti I I I I I I 8.34 8.34 7.0 90 90 120", + "crystal_text_llm": "8.3 8.3 7.0\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nI\n0.84 0.16 0.75\nI\n0.68 0.84 0.25\nI\n0.16 0.84 0.25\nI\n0.32 0.16 0.75\nI\n0.84 0.68 0.75\nI\n0.16 0.32 0.25", + "slices": "Cs Cs Ti Ti I I I I I I 0 7 o o - 0 7 o o o 0 9 o o o 0 9 + o o 0 6 o - o 0 6 + o o 0 5 o o o 0 5 o - o 0 4 o o - 0 4 o o o 0 8 o o - 0 8 o o o 1 9 o o o 1 9 o o + 1 4 - o o 1 4 o + o 1 6 o o o 1 6 o o + 1 7 o + o 1 7 o o o 1 8 - o o 1 8 o o o 1 5 o o o 1 5 o o + 2 8 - - - 2 5 - - o 2 4 - o - 2 6 o - o 2 7 o o - 2 9 o o o 3 5 - - o 3 8 - - o 3 4 - o o 3 6 o - o 3 9 o o o 3 7 o o o " + }, + { + "local_env": "C2\nO (2c) [Mn]O[Mn]([Na])[Na].[Na][Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O][Na].[O].[O].[O].[O]\nNa (2c) [O][Na].[O][Na].[O].[O].[O].[O]", + "composition": "Mn4Na8O12", + "cif_symmetrized": "data_Na2MnO3\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 6.42\n_cell_length_b 8.85\n_cell_length_c 18.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural Na2MnO3\n_chemical_formula_sum 'Na32 Mn16 O48'\n_cell_volume 1037.95\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 16 0.0 0.0 0.26 1.0\n Na Na1 16 0.0 0.0 0.42 1.0\n Mn Mn2 16 0.0 0.0 0.08 1.0\n O O3 32 0.02 0.23 0.09 1.0\n O O4 16 0.05 0.25 0.25 1.0\n", + "cif_p1": "data_Na2MnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 9.68\n_cell_length_c 5.47\n_cell_angle_alpha 101.25\n_cell_angle_beta 71.94\n_cell_angle_gamma 78.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnO3\n_chemical_formula_sum 'Na8 Mn4 O12'\n_cell_volume 259.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.99 0.5 1.0\n Na Na1 1 0.58 0.84 0.42 1.0\n Na Na2 1 0.17 0.66 0.33 1.0\n Na Na3 1 0.74 0.51 0.26 1.0\n Na Na4 1 0.26 0.49 0.75 1.0\n Na Na5 1 0.33 0.34 0.17 1.0\n Na Na6 1 0.42 0.16 0.58 1.0\n Na Na7 1 0.5 0.01 0.0 1.0\n Mn Mn8 1 0.08 0.83 0.92 1.0\n Mn Mn9 1 0.67 0.67 0.83 1.0\n Mn Mn10 1 0.83 0.33 0.67 1.0\n Mn Mn11 1 0.92 0.17 0.08 1.0\n O O12 1 0.34 0.81 0.11 1.0\n O O13 1 0.85 0.81 0.7 1.0\n O O14 1 0.41 0.69 0.64 1.0\n O O15 1 0.9 0.69 0.05 1.0\n O O16 1 0.55 0.5 0.95 1.0\n O O17 1 0.95 0.5 0.55 1.0\n O O18 1 0.05 0.31 0.9 1.0\n O O19 1 0.64 0.31 0.41 1.0\n O O20 1 0.7 0.19 0.85 1.0\n O O21 1 0.11 0.19 0.34 1.0\n O O22 1 0.2 1.0 0.8 1.0\n O O23 1 0.81 1.0 0.2 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 64\nNa 3 3.0 2 58 1 -180\nNa 3 3.1 4 63 2 -111\nNa 3 2.8 5 61 4 74\nNa 5 3.0 6 64 4 -111\nNa 7 3.0 6 58 5 -180\nMn 1 3.1 5 31 3 -180\nMn 4 3.1 9 46 2 91\nMn 10 3.1 5 59 7 0\nMn 8 3.1 11 31 4 59\nO 3 2.3 1 51 2 -61\nO 10 2.0 2 51 4 121\nO 9 2.0 10 39 2 53\nO 2 2.3 4 51 13 -80\nO 11 2.0 10 39 5 -54\nO 11 2.0 10 39 4 54\nO 7 2.3 5 51 17 106\nO 12 2.0 11 39 7 53\nO 11 2.0 7 51 17 90\nO 6 2.3 8 51 7 -61\nO 9 2.0 1 46 2 62\nO 2 2.4 16 75 13 -95", + "mbid": "mb-log-kvrh-07870", + "atom_sequences": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn O O O O O O O O O O O O 5.47 9.68 5.47 101 71 78", + "crystal_text_llm": "5.5 9.7 5.5\n101 71 78\nNa\n0.01 0.99 0.50\nNa\n0.58 0.84 0.42\nNa\n0.17 0.66 0.33\nNa\n0.74 0.51 0.26\nNa\n0.26 0.49 0.75\nNa\n0.33 0.34 0.17\nNa\n0.42 0.16 0.58\nNa\n0.50 0.01 0.00\nMn\n0.08 0.83 0.92\nMn\n0.67 0.67 0.83\nMn\n0.83 0.33 0.67\nMn\n0.92 0.17 0.08\nO\n0.34 0.81 0.11\nO\n0.85 0.81 0.70\nO\n0.41 0.69 0.64\nO\n0.90 0.69 0.05\nO\n0.55 0.50 0.95\nO\n0.95 0.50 0.55\nO\n0.05 0.31 0.90\nO\n0.64 0.31 0.41\nO\n0.70 0.19 0.85\nO\n0.11 0.19 0.34\nO\n0.20 1.00 0.80\nO\n0.81 1.00 0.20", + "slices": "Na Na Na Na Na Na Na Na Mn Mn Mn Mn O O O O O O O O O O O O 0 13 - o o 0 23 - o o 0 20 - + o 0 12 o o o 0 21 o + o 0 22 o o o 1 12 o o o 1 14 o o o 1 22 o o o 1 15 o o o 1 13 o o o 1 23 o o o 2 17 - o o 2 15 - o o 2 13 - o o 2 16 o o - 2 12 o o o 2 14 o o o 3 16 o o - 3 19 o o o 3 14 o o o 3 18 + o - 3 17 o o o 3 15 o o o 4 18 o o o 4 17 - o o 4 15 - o + 4 19 o o o 4 14 o o o 4 16 o o o 5 18 o o - 5 21 o o o 5 17 - o o 5 20 o o - 5 19 o o o 5 16 o o - 6 22 o - o 6 21 o o o 6 18 o o o 6 23 o - o 6 19 o o o 6 20 o o o 7 22 o - - 7 12 o - o 7 21 o o o 7 13 o - - 7 23 o - o 7 20 o o - 8 13 - o o 8 15 - o + 8 23 - o + 8 14 o o o 8 12 o o + 8 22 o o o 9 16 o o o 9 14 o o o 9 12 o o + 9 17 o o o 9 13 o o o 9 15 o o + 10 19 o o o 10 20 o o o 10 16 o o o 10 21 + o o 10 18 + o o 10 17 o o o 11 23 o - o 11 20 o o - 11 19 o o o 11 22 + - - 11 18 + o - 11 21 + o o 12 14 o o - 13 15 o o + 18 20 - o o 19 21 + o o " + }, + { + "local_env": "P2_1/c\nCd (2a) [P][Cd]([P])([P])[P].[P].[P]\nP (4e) [P]P([P])[P].[Cd]\nP (4e) [P][P]([Cd])([Cd])[P]", + "composition": "Cd2P8", + "cif_symmetrized": "data_CdP4\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.33\n_cell_length_b 5.2\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 99.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CdP4\n_chemical_formula_sum 'Cd2 P8'\n_cell_volume 211.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.0 0.0 0.0 1.0\n P P1 4 0.26 0.21 0.75 1.0\n P P2 4 0.4 0.6 0.1 1.0\n", + "cif_p1": "data_CdP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.33\n_cell_length_c 7.71\n_cell_angle_alpha 99.12\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdP4\n_chemical_formula_sum 'Cd2 P8'\n_cell_volume 211.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd8 1 0.5 0.0 0.5 1.0\n Cd Cd9 1 0.0 0.0 0.0 1.0\n P P0 1 0.6 0.6 0.9 1.0\n P P1 1 0.1 0.4 0.6 1.0\n P P2 1 0.29 0.74 0.75 1.0\n P P3 1 0.79 0.26 0.75 1.0\n P P4 1 0.71 0.26 0.25 1.0\n P P5 1 0.21 0.74 0.25 1.0\n P P6 1 0.9 0.6 0.4 1.0\n P P7 1 0.4 0.4 0.1 1.0\n", + "zmatrix": "Cd\nCd 1 4.7\nP 1 4.1 2 126\nP 1 3.0 3 57 2 -30\nP 4 2.2 3 37 1 -147\nP 3 2.2 1 36 5 -159\nP 1 2.8 6 91 4 92\nP 4 3.5 7 56 5 78\nP 7 2.2 6 65 8 72\nP 8 2.2 7 34 2 -37", + "mbid": "mb-log-kvrh-07871", + "atom_sequences": "Cd Cd P P P P P P P P", + "atom_sequences_plusplus": "Cd Cd P P P P P P P P 5.2 5.33 7.71 99 90 90", + "crystal_text_llm": "5.2 5.3 7.7\n99 90 90\nCd\n0.50 0.00 0.50\nCd\n0.00 0.00 0.00\nP\n0.60 0.60 0.90\nP\n0.10 0.40 0.60\nP\n0.29 0.74 0.75\nP\n0.79 0.26 0.75\nP\n0.71 0.26 0.25\nP\n0.21 0.74 0.25\nP\n0.90 0.60 0.40\nP\n0.40 0.40 0.10", + "slices": "Cd Cd P P P P P P P P 0 7 o - o 0 4 o - o 0 3 o o o 0 8 o - o 0 6 o o o 0 5 o o o 1 2 - - - 1 5 - o - 1 6 - o o 1 4 o - - 1 7 o - o 1 9 o o o 2 9 o o + 2 4 o o o 2 5 o o o 3 5 - o o 3 8 - o o 3 4 o o o 6 9 o o o 6 8 o o o 7 8 - o o 7 9 o o o " + }, + { + "local_env": "C2/c\nO (2c) [Li][Ti](O[Ti]([Li])[Li])[Li]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (4f) [Li][Ti]O[Ti].[Li][Li].[Li]", + "composition": "Li4O6Ti2", + "cif_symmetrized": "data_Li2TiO3\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.22\n_cell_length_b 8.67\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural Li2TiO3\n_chemical_formula_sum 'Li8 Ti4 O12'\n_cell_volume 213.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.08 0.75 1.0\n Li Li1 4 0.0 0.24 0.25 1.0\n Ti Ti2 4 0.0 0.41 0.75 1.0\n O O3 8 0.22 0.43 0.51 1.0\n O O4 4 0.25 0.25 0.0 1.0\n", + "cif_p1": "data_Li2TiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 8.95\n_cell_length_c 5.22\n_cell_angle_alpha 28.97\n_cell_angle_beta 54.95\n_cell_angle_gamma 59.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiO3\n_chemical_formula_sum 'Li4 Ti2 O6'\n_cell_volume 106.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.99 1.0\n Li Li1 1 0.0 0.66 0.02 1.0\n Li Li2 1 0.5 0.33 0.01 1.0\n Li Li3 1 0.5 0.68 0.98 1.0\n Ti Ti10 1 0.0 0.34 0.98 1.0\n Ti Ti11 1 0.5 0.99 0.02 1.0\n O O4 1 0.26 0.02 0.43 1.0\n O O5 1 0.24 0.31 0.57 1.0\n O O6 1 0.74 0.02 0.51 1.0\n O O7 1 0.25 0.67 0.5 1.0\n O O8 1 0.76 0.31 0.49 1.0\n O O9 1 0.75 0.67 0.5 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 1 2.9 2 61\nLi 2 7.3 1 91 3 -93\nTi 2 2.9 1 63 3 -112\nTi 4 2.9 5 52 2 0\nO 3 2.0 1 52 2 -122\nO 5 2.0 1 42 2 -59\nO 3 2.0 8 82 7 -96\nO 6 2.0 5 0 8 -177\nO 9 2.6 8 62 10 3\nO 6 2.0 4 47 10 -90", + "mbid": "mb-log-kvrh-07874", + "atom_sequences": "Li Li Li Li Ti Ti O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Ti Ti O O O O O O 5.76 8.95 5.22 28 54 59", + "crystal_text_llm": "5.8 8.9 5.2\n28 54 59\nLi\n0.00 0.00 0.99\nLi\n0.00 0.66 0.02\nLi\n0.50 0.33 0.01\nLi\n0.50 0.68 0.98\nTi\n0.00 0.34 0.98\nTi\n0.50 0.99 0.02\nO\n0.26 0.02 0.43\nO\n0.24 0.31 0.57\nO\n0.74 0.02 0.51\nO\n0.25 0.67 0.50\nO\n0.76 0.31 0.49\nO\n0.75 0.67 0.50", + "slices": "Li Li Li Li Ti Ti O O O O O O 0 11 - - + 0 10 - o o 0 8 - o + 0 9 o - + 0 6 o o o 0 7 o o o 1 10 - o o 1 8 - + - 1 11 - o o 1 7 o o o 1 9 o o - 1 6 o + - 2 6 o o o 2 7 o o o 2 9 o o - 2 10 o o - 2 8 o o o 2 11 o o - 3 7 o o + 3 9 o o + 3 6 o + o 3 11 o o o 3 10 o o + 3 8 o + o 4 8 - o + 4 10 - o + 4 11 - o o 4 7 o o o 4 6 o o + 4 9 o o o 5 9 o o o 5 7 o + - 5 6 o + o 5 11 o o o 5 8 o + - 5 10 o + - " + }, + { + "local_env": "P3_221\nSi (3a) [O][Si]([O])([O])[O]\nO (6c) [Si]O[Si]", + "composition": "O6Si3", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M P3_221\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 154\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 120.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+2/3'\n 3 '-x+y, -x, z+1/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+1/3'\n 6 '-x, -x+y, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 3 0.0 0.48 0.33 1.0\n O O1 6 0.16 0.74 0.54 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 120.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si6 1 0.52 0.52 0.0 1.0\n Si Si7 1 0.0 0.48 0.33 1.0\n Si Si8 1 0.48 0.0 0.67 1.0\n O O0 1 0.26 0.41 0.21 1.0\n O O1 1 0.59 0.84 0.87 1.0\n O O2 1 0.16 0.74 0.54 1.0\n O O3 1 0.41 0.26 0.79 1.0\n O O4 1 0.74 0.16 0.46 1.0\n O O5 1 0.84 0.59 0.13 1.0\n", + "zmatrix": "Si\nSi 1 3.1\nSi 1 4.5 2 71\nO 2 1.6 1 17 3 -21\nO 2 3.9 3 58 4 -112\nO 2 1.6 4 111 5 20\nO 3 1.6 5 19 4 -102\nO 3 1.6 7 111 4 57\nO 1 1.6 4 109 8 -28", + "mbid": "mb-log-kvrh-07882", + "atom_sequences": "Si Si Si O O O O O O", + "atom_sequences_plusplus": "Si Si Si O O O O O O 5.02 5.02 5.51 90 90 120", + "crystal_text_llm": "5.0 5.0 5.5\n90 90 119\nSi\n0.52 0.52 0.00\nSi\n0.00 0.48 0.33\nSi\n0.48 0.00 0.67\nO\n0.26 0.41 0.21\nO\n0.59 0.84 0.87\nO\n0.16 0.74 0.54\nO\n0.41 0.26 0.79\nO\n0.74 0.16 0.46\nO\n0.84 0.59 0.13", + "slices": "Si Si Si O O O O O O 0 3 o o o 0 4 o o - 0 6 o o - 0 8 o o o 1 7 - o o 1 8 - o o 1 3 o o o 1 5 o o o 2 5 o - o 2 6 o o o 2 4 o - o 2 7 o o o " + }, + { + "local_env": "I4/mmm\nZr (1a) [Ga][Zr]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nGa (1b) [Ga]12[Ga]3[Zr]1[Zr@]14[Ga]2[Ga]3[Zr@]23[Ga]4[Zr@@]43[Ga]3[Ga]1[Ga]2[Ga]43\nGa (2d) [Ga]1[Zr@]23[Ga][Zr@]4([Ga]2)[Ga]2[Zr]561[Ga][Zr]16([Ga]3[Ga]2[Ga]41)[Ga]5", + "composition": "Ga3Zr", + "cif_symmetrized": "data_ZrGa3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural ZrGa3\n_chemical_formula_sum 'Zr2 Ga6'\n_cell_volume 141.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 2 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.25 1.0\n Ga Ga2 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 5.36\n_cell_angle_alpha 111.45\n_cell_angle_beta 111.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa3\n_chemical_formula_sum 'Zr1 Ga3'\n_cell_volume 70.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.75 0.25 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Zr\nGa 1 3.0\nGa 1 2.8 2 63\nGa 2 2.8 3 63 1 -74", + "mbid": "mb-log-kvrh-07902", + "atom_sequences": "Zr Ga Ga Ga", + "atom_sequences_plusplus": "Zr Ga Ga Ga 3.92 3.92 5.36 111 111 90", + "crystal_text_llm": "3.9 3.9 5.4\n111 111 90\nZr\n0.00 0.00 0.00\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00\nGa\n0.25 0.75 0.50", + "slices": "Zr Ga Ga Ga 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 o - o 1 2 o o o 1 2 o o + 1 2 + o + 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 2 3 o - - 2 3 o o - 2 3 o o o 2 3 + o o " + }, + { + "local_env": "I4/mcm\nMn (2a) [Sn]1[Sn]2[Mn]345678[Mn]9%101[Sn]4[Sn][Mn]23([Sn]7[Sn]6%10)[Sn]8[Sn]59\nSn (4h) [Sn]1[Mn]2345[Sn]6[Sn@@]73[Mn]3895[Sn]2[Sn]2[Mn]5%10%111[Sn@]43[Mn]12%11([Sn@@]%10([Sn]65)[Sn]1[Sn]78)[Sn]9.[Sn]", + "composition": "Mn2Sn4", + "cif_symmetrized": "data_MnSn2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural MnSn2\n_chemical_formula_sum 'Mn4 Sn8'\n_cell_volume 237.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.25 1.0\n Sn Sn1 8 0.16 0.34 0.0 1.0\n", + "cif_p1": "data_MnSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 104.54\n_cell_angle_beta 104.54\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSn2\n_chemical_formula_sum 'Mn2 Sn4'\n_cell_volume 118.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.75 0.75 0.0 1.0\n Mn Mn1 1 0.25 0.25 0.0 1.0\n Sn Sn2 1 0.84 0.34 0.17 1.0\n Sn Sn3 1 0.16 0.66 0.83 1.0\n Sn Sn4 1 0.66 0.84 0.5 1.0\n Sn Sn5 1 0.34 0.16 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nSn 1 2.8 2 61\nSn 2 4.7 1 107 3 102\nSn 1 2.8 2 61 4 12\nSn 2 2.8 5 68 3 80", + "mbid": "mb-log-kvrh-07906", + "atom_sequences": "Mn Mn Sn Sn Sn Sn", + "atom_sequences_plusplus": "Mn Mn Sn Sn Sn Sn 5.41 5.41 5.41 104 104 119", + "crystal_text_llm": "5.4 5.4 5.4\n104 104 119\nMn\n0.75 0.75 0.00\nMn\n0.25 0.25 0.00\nSn\n0.84 0.34 0.17\nSn\n0.16 0.66 0.83\nSn\n0.66 0.84 0.50\nSn\n0.34 0.16 0.50", + "slices": "Mn Mn Sn Sn Sn Sn 0 5 o o - 0 5 + + o 0 3 o o - 0 3 + o - 0 1 o o o 0 1 + + o 0 4 o o - 0 4 o o o 0 2 o + o 0 2 o o o 1 4 - - - 1 4 o o o 1 3 o o - 1 3 o - - 1 2 - o o 1 2 o o o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 o o o 2 5 + o o 2 5 + + o 2 3 o - - 2 3 + o - 2 3 + o o 2 4 o o o 2 4 o - - 2 4 o - o 2 4 + o o 3 5 - o o 3 5 o + o 3 5 o + + 3 5 o o o 3 4 - - o 3 4 - o o 3 4 o o o 3 4 o o + 4 5 o + o 4 5 o o o 4 5 + + o " + }, + { + "local_env": null, + "composition": "MoS6Se2W3", + "cif_symmetrized": "data_MoW3(SeS3)2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 36.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural MoW3(SeS3)2\n_chemical_formula_sum 'Mo1 W3 Se2 S6'\n_cell_volume 326.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.28 1.0\n W W1 1 0.33 0.67 0.09 1.0\n W W2 1 0.33 0.67 0.47 1.0\n W W3 1 0.67 0.33 0.66 1.0\n Se Se4 1 0.33 0.67 0.23 1.0\n Se Se5 1 0.33 0.67 0.33 1.0\n S S6 1 0.33 0.67 0.61 1.0\n S S7 1 0.33 0.67 0.7 1.0\n S S8 1 0.67 0.33 0.05 1.0\n S S9 1 0.67 0.33 0.14 1.0\n S S10 1 0.67 0.33 0.43 1.0\n S S11 1 0.67 0.33 0.51 1.0\n", + "cif_p1": "data_MoW3(SeS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 36.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoW3(SeS3)2\n_chemical_formula_sum 'Mo1 W3 Se2 S6'\n_cell_volume 326.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.28 1.0\n W W1 1 0.33 0.67 0.09 1.0\n W W2 1 0.33 0.67 0.47 1.0\n W W3 1 0.67 0.33 0.66 1.0\n Se Se4 1 0.33 0.67 0.33 1.0\n Se Se5 1 0.33 0.67 0.23 1.0\n S S6 1 0.33 0.67 0.7 1.0\n S S7 1 0.67 0.33 0.05 1.0\n S S8 1 0.67 0.33 0.43 1.0\n S S9 1 0.67 0.33 0.14 1.0\n S S10 1 0.67 0.33 0.51 1.0\n S S11 1 0.33 0.67 0.61 1.0\n", + "zmatrix": "Mo\nW 1 7.1\nW 1 7.1 2 150\nW 3 7.1 1 150 2 -180\nSe 1 2.5 3 32 2 0\nSe 1 2.5 5 85 2 0\nS 4 2.4 3 115 5 180\nS 2 2.4 6 130 1 0\nS 3 2.4 5 50 1 0\nS 2 2.4 8 80 6 0\nS 3 2.4 9 80 4 0\nS 4 2.4 7 80 11 0", + "mbid": "mb-log-kvrh-07908", + "atom_sequences": "Mo W W W Se Se S S S S S S", + "atom_sequences_plusplus": "Mo W W W Se Se S S S S S S 3.22 3.22 36.41 90 90 120", + "crystal_text_llm": "3.2 3.2 36.4\n90 90 120\nMo\n0.67 0.33 0.28\nW\n0.33 0.67 0.09\nW\n0.33 0.67 0.47\nW\n0.67 0.33 0.66\nSe\n0.33 0.67 0.33\nSe\n0.33 0.67 0.23\nS\n0.33 0.67 0.70\nS\n0.67 0.33 0.05\nS\n0.67 0.33 0.43\nS\n0.67 0.33 0.14\nS\n0.67 0.33 0.51\nS\n0.33 0.67 0.61", + "slices": "Mo W W W Se Se S S S S S S 0 5 o o o 0 5 o - o 0 5 + o o 0 4 o o o 0 4 o - o 0 4 + o o 1 7 - o o 1 7 o o o 1 7 o + o 1 9 - o o 1 9 o o o 1 9 o + o 2 8 - o o 2 8 o o o 2 8 o + o 2 10 - o o 2 10 o o o 2 10 o + o 3 11 o o o 3 11 o - o 3 11 + o o 3 6 o o o 3 6 o - o 3 6 + o o " + }, + { + "local_env": "Cmcm\nSn (2c) [Se][Sn].[Se].[Se].[Se].[Se].[Sn].[Sn]\nSe (2c) [Se][Sn].[Sn].[Sn].[Sn].[Sn]", + "composition": "Se2Sn2", + "cif_symmetrized": "data_SnSe\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.29\n_cell_length_b 12.01\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn4 Se4'\n_cell_volume 221.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.0 0.13 0.25 1.0\n Se Se1 4 0.0 0.36 0.25 1.0\n", + "cif_p1": "data_SnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.3\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn2 Se2'\n_cell_volume 110.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.13 0.75 0.25 1.0\n Sn Sn3 1 0.87 0.25 0.75 1.0\n Se Se0 1 0.36 0.75 0.71 1.0\n Se Se1 1 0.64 0.25 0.29 1.0\n", + "zmatrix": "Sn\nSn 1 4.2\nSe 1 2.7 2 46\nSe 2 2.7 1 46 3 -180", + "mbid": "mb-log-kvrh-07920", + "atom_sequences": "Sn Sn Se Se", + "atom_sequences_plusplus": "Sn Sn Se Se 4.29 4.3 6.38 90 109 90", + "crystal_text_llm": "4.3 4.3 6.4\n90 109 90\nSn\n0.13 0.75 0.25\nSn\n0.87 0.25 0.75\nSe\n0.36 0.75 0.71\nSe\n0.64 0.25 0.29", + "slices": "Sn Sn Se Se 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o " + }, + { + "local_env": "C2/c\nB (2e) [As][B][As]\nK (2e) [K][As][B](=[As][K])[K].[K][As].[K][As].[K][As].[K][As]\nAs (4f) [B][As]\nK (4f) [K]B([As])[K].[K][As]B([As][K])[K].[K][As].[As]", + "composition": "As4B2K6", + "cif_symmetrized": "data_K3BAs2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 9.82\n_cell_length_b 9.18\n_cell_length_c 9.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural K3BAs2\n_chemical_formula_sum 'K12 B4 As8'\n_cell_volume 770.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.2 0.05 0.98 1.0\n K K1 4 0.0 0.36 0.25 1.0\n B B2 4 0.0 0.28 0.75 1.0\n As As3 8 0.14 0.28 0.65 1.0\n", + "cif_p1": "data_K3BAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 9.15\n_cell_angle_alpha 74.94\n_cell_angle_beta 74.94\n_cell_angle_gamma 86.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BAs2\n_chemical_formula_sum 'K6 B2 As4'\n_cell_volume 385.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.86 0.98 1.0\n K K3 1 0.86 0.75 0.48 1.0\n K K4 1 0.36 0.64 0.75 1.0\n K K5 1 0.64 0.36 0.25 1.0\n K K6 1 0.14 0.25 0.52 1.0\n K K7 1 0.25 0.14 0.02 1.0\n B B0 1 0.28 0.72 0.25 1.0\n B B1 1 0.72 0.28 0.75 1.0\n As As8 1 0.41 0.86 0.35 1.0\n As As9 1 0.14 0.59 0.15 1.0\n As As10 1 0.86 0.41 0.85 1.0\n As As11 1 0.59 0.14 0.65 1.0\n", + "zmatrix": "K\nK 1 4.7\nK 2 3.6 1 61\nK 2 4.3 3 84 1 160\nK 4 3.6 3 54 2 180\nK 4 4.3 5 72 2 -160\nB 4 3.3 5 60 3 -73\nB 3 3.3 2 60 4 73\nAs 7 1.9 2 32 3 69\nAs 7 1.9 6 32 5 -107\nAs 8 1.9 1 32 2 107\nAs 8 1.9 5 32 4 -69", + "mbid": "mb-log-kvrh-07928", + "atom_sequences": "K K K K K K B B As As As As", + "atom_sequences_plusplus": "K K K K K K B B As As As As 6.72 6.72 9.15 74 74 86", + "crystal_text_llm": "6.7 6.7 9.2\n74 74 86\nK\n0.75 0.86 0.98\nK\n0.86 0.75 0.48\nK\n0.36 0.64 0.75\nK\n0.64 0.36 0.25\nK\n0.14 0.25 0.52\nK\n0.25 0.14 0.02\nB\n0.28 0.72 0.25\nB\n0.72 0.28 0.75\nAs\n0.41 0.86 0.35\nAs\n0.14 0.59 0.15\nAs\n0.86 0.41 0.85\nAs\n0.59 0.14 0.65", + "slices": "K K K K K K B B As As As As 0 6 o o + 0 3 o o + 0 11 o + o 0 7 o + o 0 5 o + + 0 8 o o + 0 10 o o o 0 10 o + o 0 9 + o + 1 7 o o o 1 2 o o o 1 8 o o o 1 8 + o o 1 11 o + o 1 9 + o o 1 6 + o o 1 4 + o o 1 10 o o o 2 10 - o o 2 10 o o o 2 9 o o + 2 5 o o + 2 11 o o o 2 11 o + o 2 7 o o o 2 8 o o o 3 8 o - o 3 8 o o o 3 11 o o o 3 4 o o o 3 9 o o o 3 9 + o o 3 6 o o o 3 10 o o - 4 11 - o o 4 11 o o o 4 9 o o o 4 10 - o o 4 7 - o o 4 8 o - o 4 6 o o o 5 9 o - o 5 9 o o o 5 10 - o - 5 11 o o - 5 8 o - o 5 6 o - o 5 7 o o - 6 9 o o o 6 8 o o o 7 11 o o o 7 10 o o o " + }, + { + "local_env": "P4/nmm\nF (2a) F[Gd](O[Gd](F)F)F.F[Gd]O[Gd]\nO (2b) F[Gd]1O[Gd]2O[Gd]O[Gd@](O1)(O2)F\nGd (2c) [O][Gd](F)(F)([O])([O])[O].[F].[F]", + "composition": "F2Gd2O2", + "cif_symmetrized": "data_GdOF\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd2 O2 F2'\n_cell_volume 86.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.71 1.0\n O O1 2 0.0 0.0 0.5 1.0\n F F2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_GdOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd2 O2 F2'\n_cell_volume 86.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.5 0.71 1.0\n Gd Gd1 1 0.5 0.0 0.29 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.5 1.0\n F F4 1 0.0 0.0 0.0 1.0\n F F5 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Gd\nGd 1 3.7\nO 1 2.3 2 37\nO 2 2.3 1 37 3 -180\nF 2 2.5 3 71 4 -117\nF 1 2.5 4 71 3 117", + "mbid": "mb-log-kvrh-07929", + "atom_sequences": "Gd Gd O O F F", + "atom_sequences_plusplus": "Gd Gd O O F F 3.93 3.93 5.6 90 90 90", + "crystal_text_llm": "3.9 3.9 5.6\n90 90 90\nGd\n0.00 0.50 0.71\nGd\n0.50 0.00 0.29\nO\n0.00 0.00 0.50\nO\n0.50 0.50 0.50\nF\n0.00 0.00 0.00\nF\n0.50 0.50 1.00", + "slices": "Gd Gd O O F F 0 3 - o o 0 3 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o + o 0 4 o o + 0 4 o + + 1 4 o o o 1 4 + o o 1 2 o o o 1 2 + o o 1 5 o - - 1 5 o o - 1 3 o - o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 o o + 3 5 o o - 3 5 o o o 4 5 - - - 4 5 - o - 4 5 o - - 4 5 o o - " + }, + { + "local_env": "Cmcm\nW (2c) B12B3[W]4562B1[W@@]12[W@@]73[B@@]31[W@@]17B6B4B5[W@@]231\nB (2c) [W]1234[B@]56[W]782[B@]21[W]19%103[W]345([B@@]621)[W@@]17[W@@]89[W@@]%1031", + "composition": "B2W2", + "cif_symmetrized": "data_BW\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.18\n_cell_length_b 8.53\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BW\n_chemical_formula_sum 'B4 W4'\n_cell_volume 84.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.44 0.75 1.0\n W W1 4 0.0 0.14 0.75 1.0\n", + "cif_p1": "data_BW\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.18\n_cell_length_c 4.55\n_cell_angle_alpha 110.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BW\n_chemical_formula_sum 'B2 W2'\n_cell_volume 42.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.44 0.88 1.0\n B B1 1 0.25 0.56 0.12 1.0\n W W2 1 0.75 0.14 0.29 1.0\n W W3 1 0.25 0.86 0.71 1.0\n", + "zmatrix": "B\nB 1 3.9\nW 2 2.3 1 38\nW 1 2.3 2 38 3 180", + "mbid": "mb-log-kvrh-07947", + "atom_sequences": "B B W W", + "atom_sequences_plusplus": "B B W W 3.11 3.18 4.55 110 90 90", + "crystal_text_llm": "3.1 3.2 4.6\n110 90 90\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12\nW\n0.75 0.14 0.29\nW\n0.25 0.86 0.71", + "slices": "B B W W 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o o + 0 1 + o + 0 2 o o + 0 2 o + + 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o - - 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nV (1a) [Co@@]123[Co@]45[Co@]63[Co]378[Co@@]92[Co@]21[Co@@]14[Co]4%105[Co]567[V]6784[Co]421[Co]396[Co]%10574\nCo (3c) [Co@@]123[Co@]45[V@@]63[Co]378[V@@]92[Co@@]21[Co@]15[V]5%104[Co]467[Co]6785[V]521[Co]396[Co]%10475", + "composition": "Co3V", + "cif_symmetrized": "data_VCo3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VCo3\n_chemical_formula_sum 'V1 Co3'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_VCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCo3\n_chemical_formula_sum 'V1 Co3'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.0 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "V\nCo 1 2.5\nCo 2 2.5 1 60\nCo 2 2.5 1 60 3 -71", + "mbid": "mb-log-kvrh-07949", + "atom_sequences": "V Co Co Co", + "atom_sequences_plusplus": "V Co Co Co 3.52 3.52 3.52 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nV\n0.00 0.00 0.00\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50", + "slices": "V Co Co Co 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Cmcm\nGa (2c) [Ga][Ga][Ga]([Ga])[Ga].[Ga][Ga].[Ga][Ga].[Ga][Ga]", + "composition": "Ga2", + "cif_symmetrized": "data_Ga\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 2.75\n_cell_length_b 8.9\n_cell_length_c 3.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga4\n_cell_volume 76.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 4 0.0 0.13 0.25 1.0\n", + "cif_p1": "data_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75\n_cell_length_b 3.1\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga2\n_cell_volume 38.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.87 0.25 0.74 1.0\n Ga Ga1 1 0.13 0.75 0.26 1.0\n", + "zmatrix": "Ga\nGa 1 3.0", + "mbid": "mb-log-kvrh-07957", + "atom_sequences": "Ga Ga", + "atom_sequences_plusplus": "Ga Ga 2.75 3.1 4.66 90 107 90", + "crystal_text_llm": "2.8 3.1 4.7\n90 107 90\nGa\n0.87 0.25 0.74\nGa\n0.13 0.75 0.26", + "slices": "Ga Ga 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + - + 0 1 + o o 0 1 + o + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "I4_1/amd\nAg (2a) [S][Ag]([S])([S])[S].[S].[S]\nEr (2b) [S][Er]([S])([S])([S])([S])[S]\nS (4e) [Ag][S]([Er])([Er])([Er])[Ag].[Ag]", + "composition": "Ag2Er2S4", + "cif_symmetrized": "data_ErAgS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.39\n_cell_length_b 5.39\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ErAgS2\n_chemical_formula_sum 'Er4 Ag4 S8'\n_cell_volume 351.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.0 0.0 0.5 1.0\n Ag Ag1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.28 1.0\n", + "cif_p1": "data_ErAgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.62\n_cell_length_b 10.45\n_cell_length_c 7.16\n_cell_angle_alpha 28.52\n_cell_angle_beta 57.86\n_cell_angle_gamma 43.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgS2\n_chemical_formula_sum 'Er2 Ag2 S4'\n_cell_volume 175.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.25 0.0 0.5 1.0\n Er Er3 1 0.0 0.5 0.5 1.0\n Ag Ag0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.75 0.0 0.5 1.0\n S S4 1 0.03 1.0 0.95 1.0\n S S5 1 0.22 0.5 0.05 1.0\n S S6 1 0.78 0.5 0.95 1.0\n S S7 1 0.47 1.0 0.05 1.0\n", + "zmatrix": "Er\nEr 1 4.1\nAg 2 3.8 1 118\nAg 1 3.8 2 62 3 0\nS 3 6.4 2 107 4 -166\nS 4 2.7 1 45 2 -49\nS 5 4.1 3 47 2 163\nS 3 2.7 7 50 5 86", + "mbid": "mb-log-kvrh-07964", + "atom_sequences": "Er Er Ag Ag S S S S", + "atom_sequences_plusplus": "Er Er Ag Ag S S S S 7.62 10.45 7.16 28 57 43", + "crystal_text_llm": "7.6 10.5 7.2\n28 57 43\nEr\n0.25 0.00 0.50\nEr\n0.00 0.50 0.50\nAg\n0.50 0.50 0.50\nAg\n0.75 0.00 0.50\nS\n0.03 1.00 0.95\nS\n0.22 0.50 0.05\nS\n0.78 0.50 0.95\nS\n0.47 1.00 0.05", + "slices": "Er Er Ag Ag S S S S 0 5 o - + 0 5 o o o 0 4 o - o 0 6 - o - 0 6 o - o 0 7 o - o 1 4 o - o 1 4 o o - 1 7 - o o 1 7 o - + 1 6 - o o 1 5 o o o 2 7 o - + 2 7 o o o 2 4 o o - 2 4 + - o 3 6 o - o 3 6 o o - 3 5 o o o 3 5 + - + " + }, + { + "local_env": "Pm-3m\nLi (1a) [Li][Pd@@]12[Pd]3[Pd]4[Pd]1[Pd]1([Pd@@]2([Pd]3[Pd]41([Li])[Li])[Li])([Li])([Li])[Li]\nPd (1b) [Li][Pd]([Li])[Li].[Li][Pd][Li].[Li][Pd].[Li][Pd].[Li][Pd].[Pd].[Pd]", + "composition": "LiPd", + "cif_symmetrized": "data_LiPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 27.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_LiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 27.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Li\nPd 1 2.6", + "mbid": "mb-log-kvrh-07977", + "atom_sequences": "Li Pd", + "atom_sequences_plusplus": "Li Pd 3.0 3.0 3.0 90 90 90", + "crystal_text_llm": "3.0 3.0 3.0\n90 90 90\nLi\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", + "slices": "Li Pd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nCo (1a) [O][Co][O]\nNa (1b) [Na]O[Na].[Na]O[Na].[Na].[Na].[Na].[Na].[Na]\nS (1d) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][S].[Na].[Na].[Na]\nO (2g) [Na]O[Co]([Na])[Na].[Na].[Na]\nNa (4i) [Na]O[Co].[Na]O[Co].[Na].[S].[S]", + "composition": "CoNa5O2S", + "cif_symmetrized": "data_Na5CoSO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Na5CoSO2\n_chemical_formula_sum 'Na5 Co1 S1 O2'\n_cell_volume 172.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Co Co2 1 0.0 0.0 0.0 1.0\n S S3 1 0.5 0.5 0.5 1.0\n O O4 2 0.0 0.0 0.22 1.0\n", + "cif_p1": "data_Na5CoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5CoSO2\n_chemical_formula_sum 'Na5 Co1 S1 O2'\n_cell_volume 172.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.5 0.0 0.75 1.0\n Na Na4 1 0.0 0.5 0.25 1.0\n Na Na5 1 0.5 0.0 0.25 1.0\n Na Na6 1 0.0 0.5 0.75 1.0\n Co Co8 1 0.0 0.0 0.0 1.0\n S S7 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.22 1.0\n O O1 1 0.0 0.0 0.78 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 115\nNa 1 3.0 3 65 2 -66\nNa 1 3.0 2 65 3 -66\nCo 3 3.1 4 58 1 -102\nS 2 3.0 3 32 4 90\nO 6 1.8 1 0 3 0\nO 1 2.3 2 49 5 -57", + "mbid": "mb-log-kvrh-07983", + "atom_sequences": "Na Na Na Na Na Co S O O", + "atom_sequences_plusplus": "Na Na Na Na Na Co S O O 4.62 4.62 8.1 90 90 90", + "crystal_text_llm": "4.6 4.6 8.1\n90 90 90\nNa\n0.00 0.00 0.50\nNa\n0.50 0.00 0.75\nNa\n0.00 0.50 0.25\nNa\n0.50 0.00 0.25\nNa\n0.00 0.50 0.75\nCo\n0.00 0.00 0.00\nS\n0.50 0.50 0.50\nO\n0.00 0.00 0.22\nO\n0.00 0.00 0.78", + "slices": "Na Na Na Na Na Co S O O 0 7 o o o 0 8 o o o 0 6 o o o 0 6 o - o 0 6 - o o 0 6 - - o 1 8 o o o 1 8 + o o 1 6 o o o 1 6 o - o 2 7 o o o 2 7 o + o 2 6 o o o 2 6 - o o 3 7 o o o 3 7 + o o 3 6 o o o 3 6 o - o 4 8 o o o 4 8 o + o 4 6 o o o 4 6 - o o 5 8 o o - 5 7 o o o " + }, + { + "local_env": "P6/mmm\nAl (1a) B1=BB2[Al@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Al]B1[Al][B@]23[B@@]1([Al])B([Al]2)[Al]3.[Al]", + "composition": "AlB2", + "cif_symmetrized": "data_AlB2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural AlB2\n_chemical_formula_sum 'Al1 B2'\n_cell_volume 25.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_AlB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlB2\n_chemical_formula_sum 'Al1 B2'\n_cell_volume 25.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al2 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Al\nB 1 2.4\nB 2 1.7 1 69", + "mbid": "mb-log-kvrh-07988", + "atom_sequences": "Al B B", + "atom_sequences_plusplus": "Al B B 3.01 3.01 3.27 90 90 120", + "crystal_text_llm": "3.0 3.0 3.3\n90 90 120\nAl\n0.00 0.00 0.00\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50", + "slices": "Al B B 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "Cmmm\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nNi (2e) [O][Ni]([O])([O])([O])([O])[O]\nO (2g) [Ni]O[Ni].[Li][Li].[Ni].[Ni]\nO (2j) [Ni]1[Ni]O1.[Li][Ni][Ni].[Ni]", + "composition": "LiNi3O4", + "cif_symmetrized": "data_LiNi3O4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 5.89\n_cell_length_b 8.41\n_cell_length_c 2.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural LiNi3O4\n_chemical_formula_sum 'Li2 Ni6 O8'\n_cell_volume 144.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.5 1.0\n Ni Ni1 4 0.25 0.25 0.0 1.0\n Ni Ni2 2 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.25 0.5 1.0\n O O4 4 0.23 0.0 0.0 1.0\n", + "cif_p1": "data_LiNi3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 10.21\n_cell_length_c 9.78\n_cell_angle_alpha 16.65\n_cell_angle_beta 29.54\n_cell_angle_gamma 33.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNi3O4\n_chemical_formula_sum 'Li1 Ni3 O4'\n_cell_volume 72.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.5 0.0 1.0\n O O4 1 0.23 0.0 0.27 1.0\n O O5 1 0.25 0.5 0.25 1.0\n O O6 1 0.77 0.0 0.73 1.0\n O O7 1 0.75 0.5 0.75 1.0\n", + "zmatrix": "Li\nNi 1 12.2\nNi 1 5.1 2 11\nNi 3 3.0 2 35 1 0\nO 4 2.0 3 89 2 2\nO 3 2.1 4 90 1 0\nO 1 2.2 6 53 3 2\nO 1 3.6 7 127 6 -180", + "mbid": "mb-log-kvrh-08004", + "atom_sequences": "Li Ni Ni Ni O O O O", + "atom_sequences_plusplus": "Li Ni Ni Ni O O O O 5.13 10.21 9.78 16 29 33", + "crystal_text_llm": "5.1 10.2 9.8\n16 29 33\nLi\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.00\nO\n0.23 0.00 0.27\nO\n0.25 0.50 0.25\nO\n0.77 0.00 0.73\nO\n0.75 0.50 0.75", + "slices": "Li Ni Ni Ni O O O O 0 4 o o + 0 4 o + o 0 7 - o o 0 6 o o o 0 6 o + - 0 5 + o o 1 7 - - o 1 7 - o - 1 4 - o o 1 5 o - o 1 5 o o - 1 6 o o - 2 5 o - + 2 5 o o o 2 6 - o o 2 7 o - o 2 7 o o - 2 4 + o o 3 6 - o o 3 6 - + - 3 5 - o o 3 4 o o o 3 4 o + - 3 7 o o - " + }, + { + "local_env": "Pmc2_1\nO (2a) [Na][Nb]O[Nb].[Na]\nNa (2a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2b) [Nb]O[Nb]([Na])[Na]\nNa (2b) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [Na][Nb]O[Nb]\nO (4c) [Nb]O[Nb].[Na]\nNb (4c) [O][Nb]([O])([O])([O])([O])[O]", + "composition": "Na4Nb4O12", + "cif_symmetrized": "data_NaNbO3\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 7.84\n_cell_length_b 5.62\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na4 Nb4 O12'\n_cell_volume 251.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.0 0.23 0.77 1.0\n Na Na1 2 0.5 0.24 0.75 1.0\n Nb Nb2 4 0.25 0.26 0.27 1.0\n O O3 4 0.22 0.46 0.59 1.0\n O O4 4 0.28 0.04 0.02 1.0\n O O5 2 0.0 0.19 0.3 1.0\n O O6 2 0.5 0.31 0.32 1.0\n", + "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.62\n_cell_length_c 7.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na4 Nb4 O12'\n_cell_volume 251.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.75 0.24 0.5 1.0\n Na Na13 1 0.25 0.76 0.5 1.0\n Na Na14 1 0.73 0.23 0.0 1.0\n Na Na15 1 0.23 0.77 0.0 1.0\n Nb Nb16 1 0.23 0.26 0.75 1.0\n Nb Nb17 1 0.73 0.74 0.25 1.0\n Nb Nb18 1 0.73 0.74 0.75 1.0\n Nb Nb19 1 0.23 0.26 0.25 1.0\n O O0 1 0.48 0.04 0.28 1.0\n O O1 1 0.98 0.96 0.72 1.0\n O O2 1 0.98 0.96 0.28 1.0\n O O3 1 0.48 0.04 0.72 1.0\n O O4 1 0.91 0.46 0.22 1.0\n O O5 1 0.41 0.54 0.78 1.0\n O O6 1 0.41 0.54 0.22 1.0\n O O7 1 0.91 0.46 0.78 1.0\n O O8 1 0.7 0.81 0.0 1.0\n O O9 1 0.2 0.19 0.0 1.0\n O O10 1 0.68 0.69 0.5 1.0\n O O11 1 0.18 0.31 0.5 1.0\n", + "zmatrix": "Na\nNa 1 4.1\nNa 1 3.9 2 89\nNa 2 3.9 3 47 1 179\nNb 2 3.4 1 55 3 132\nNb 2 3.4 1 54 3 -46\nNb 2 3.4 1 54 6 -92\nNb 2 3.4 3 35 4 89\nO 8 1.9 1 44 3 62\nO 7 1.9 6 82 1 128\nO 6 1.9 10 55 7 -180\nO 5 1.9 1 44 9 90\nO 6 1.9 3 41 1 54\nO 5 1.9 7 16 2 -73\nO 8 1.9 6 16 4 -15\nO 7 1.9 1 51 10 -80\nO 6 2.0 4 50 15 138\nO 8 2.0 9 95 15 96\nO 7 2.0 6 13 2 47\nO 8 2.0 5 13 2 -47", + "mbid": "mb-log-kvrh-08011", + "atom_sequences": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O 5.7 5.62 7.84 90 90 90", + "crystal_text_llm": "5.7 5.6 7.8\n90 90 90\nNa\n0.75 0.24 0.50\nNa\n0.25 0.76 0.50\nNa\n0.73 0.23 0.00\nNa\n0.23 0.77 0.00\nNb\n0.23 0.26 0.75\nNb\n0.73 0.74 0.25\nNb\n0.73 0.74 0.75\nNb\n0.23 0.26 0.25\nO\n0.48 0.04 0.28\nO\n0.98 0.96 0.72\nO\n0.98 0.96 0.28\nO\n0.48 0.04 0.72\nO\n0.91 0.46 0.22\nO\n0.41 0.54 0.78\nO\n0.41 0.54 0.22\nO\n0.91 0.46 0.78\nO\n0.70 0.81 0.00\nO\n0.20 0.19 0.00\nO\n0.68 0.69 0.50\nO\n0.18 0.31 0.50", + "slices": "Na Na Na Na Nb Nb Nb Nb O O O O O O O O O O O O 0 8 o o o 0 11 o o o 0 18 o o o 0 10 o - o 0 9 o - o 0 12 o o o 0 19 + o o 0 15 o o o 1 19 o o o 1 10 - o o 1 9 - o o 1 14 o o o 1 18 o o o 1 13 o o o 1 8 o + o 1 11 o + o 2 11 o o - 2 8 o o o 2 16 o - o 2 17 + o o 2 15 o o - 2 12 o o o 3 9 - o - 3 17 o + o 3 10 - o o 3 13 o o - 3 14 o o o 3 16 o o o 4 9 - - o 4 17 o o + 4 19 o o o 4 15 - o o 4 11 o o o 4 13 o o o 5 14 o o o 5 18 o o o 5 16 o o o 5 8 o + o 5 12 o o o 5 10 o o o 6 18 o o o 6 13 o o o 6 11 o + o 6 16 o o + 6 15 o o o 6 9 o o o 7 17 o o o 7 10 - - o 7 12 - o o 7 19 o o o 7 8 o o o 7 14 o o o " + }, + { + "local_env": "P-1\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]\nCr (1c) [O][Cr]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nMn (1f) [O][Mn]([O])([O])([O])([O])[O]\nCr (1g) [O][Cr]([O])([O])([O])([O])[O]\nCr (1h) [O][Cr]([O])([O])([O])([O])[O]\nO (2i) [Cr]O[Cr].[Mn].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Mn].[Mn]\nO (2i) [Cr]O[Mn][Mn].[Mn]\nO (2i) [Cr]O[Mn][Mn].[Mn]\nO (2i) [Mn][Cr]O[Mn].[Mn]\nMn (2i) [O][Mn]([O])([O])([O])([O])[O]\nMn (2i) [O][Mn]([O])([O])[O]\nMn (2i) [O][Mn]([O])([O])[O]", + "composition": "Cr4Mn8O16", + "cif_symmetrized": "data_Mn2CrO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 6.05\n_cell_length_b 6.08\n_cell_length_c 10.51\n_cell_angle_alpha 75.55\n_cell_angle_beta 74.59\n_cell_angle_gamma 61.38\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural Mn2CrO4\n_chemical_formula_sum 'Mn8 Cr4 O16'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.07 0.06 0.31 1.0\n Mn Mn1 2 0.24 0.26 0.75 1.0\n Mn Mn2 2 0.44 0.44 0.19 1.0\n Mn Mn3 1 0.5 0.0 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.5 1.0\n Cr Cr5 1 0.0 0.0 0.0 1.0\n Cr Cr6 1 0.0 0.5 0.0 1.0\n Cr Cr7 1 0.0 0.5 0.5 1.0\n Cr Cr8 1 0.5 0.5 0.5 1.0\n O O9 2 0.09 0.66 0.12 1.0\n O O10 2 0.12 0.17 0.63 1.0\n O O11 2 0.13 0.14 0.1 1.0\n O O12 2 0.15 0.61 0.61 1.0\n O O13 2 0.34 0.37 0.87 1.0\n O O14 2 0.36 0.9 0.89 1.0\n O O15 2 0.37 0.36 0.4 1.0\n O O16 2 0.42 0.85 0.38 1.0\n", + "cif_p1": "data_Mn2CrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 10.64\n_cell_length_c 6.08\n_cell_angle_alpha 91.48\n_cell_angle_beta 61.38\n_cell_angle_gamma 107.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CrO4\n_chemical_formula_sum 'Mn8 Cr4 O16'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 1.0 0.0 0.0 1.0\n Mn Mn1 1 0.39 0.06 0.3 1.0\n Mn Mn2 1 0.76 0.12 0.62 1.0\n Mn Mn3 1 0.38 0.31 0.56 1.0\n Mn Mn4 1 0.99 0.5 0.51 1.0\n Mn Mn5 1 0.75 0.62 0.12 1.0\n Mn Mn6 1 0.36 0.56 0.82 1.0\n Mn Mn7 1 0.88 0.81 0.56 1.0\n Cr Cr8 1 0.38 0.31 0.06 1.0\n Cr Cr9 1 0.88 0.31 0.06 1.0\n Cr Cr10 1 0.38 0.81 0.06 1.0\n Cr Cr11 1 0.38 0.81 0.56 1.0\n O O12 1 0.18 0.2 0.41 1.0\n O O13 1 0.63 0.19 0.4 1.0\n O O14 1 0.13 0.42 0.18 1.0\n O O15 1 0.61 0.42 0.2 1.0\n O O16 1 0.14 0.21 0.92 1.0\n O O17 1 0.62 0.2 0.95 1.0\n O O18 1 0.12 0.44 0.73 1.0\n O O19 1 0.57 0.43 0.72 1.0\n O O20 1 0.62 0.7 0.46 1.0\n O O21 1 0.14 0.71 0.42 1.0\n O O22 1 0.58 0.93 0.22 1.0\n O O23 1 0.17 0.7 0.91 1.0\n O O24 1 0.16 0.94 0.19 1.0\n O O25 1 0.59 0.69 0.94 1.0\n O O26 1 0.13 0.92 0.67 1.0\n O O27 1 0.61 0.92 0.7 1.0\n", + "zmatrix": "Mn\nMn 1 3.5\nMn 2 3.5 1 63\nMn 2 3.1 3 66 1 -141\nMn 4 3.5 3 64 2 -139\nMn 4 3.6 5 63 2 -106\nMn 4 3.1 5 66 6 -74\nMn 7 3.1 6 62 5 74\nCr 4 3.0 2 61 6 36\nCr 9 3.0 2 59 4 73\nCr 6 3.6 8 94 9 107\nCr 8 3.0 11 31 7 -56\nO 4 2.0 9 42 2 -50\nO 2 1.9 10 42 3 20\nO 9 2.0 13 94 6 -76\nO 4 2.0 10 41 9 -51\nO 4 2.0 13 96 14 -98\nO 3 2.0 17 55 14 148\nO 7 1.9 4 46 17 -82\nO 4 2.0 7 42 5 26\nO 8 2.0 12 42 6 -21\nO 11 2.0 12 42 21 98\nO 11 2.0 12 42 22 170\nO 7 2.0 12 40 21 170\nO 11 2.0 23 82 22 87\nO 7 2.0 8 45 24 -88\nO 12 2.0 22 82 23 87\nO 8 2.0 12 42 21 -172", + "mbid": "mb-log-kvrh-08018", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Mn Mn Cr Cr Cr Cr O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Mn Mn Cr Cr Cr Cr O O O O O O O O O O O O O O O O 6.05 10.64 6.08 91 61 107", + "crystal_text_llm": "6.1 10.6 6.1\n91 61 107\nMn\n1.00 0.00 0.00\nMn\n0.39 0.06 0.30\nMn\n0.76 0.12 0.62\nMn\n0.38 0.31 0.56\nMn\n0.99 0.50 0.51\nMn\n0.75 0.62 0.12\nMn\n0.36 0.56 0.82\nMn\n0.88 0.81 0.56\nCr\n0.38 0.31 0.06\nCr\n0.88 0.31 0.06\nCr\n0.38 0.81 0.06\nCr\n0.38 0.81 0.56\nO\n0.18 0.20 0.41\nO\n0.63 0.19 0.40\nO\n0.13 0.42 0.18\nO\n0.61 0.42 0.20\nO\n0.14 0.21 0.92\nO\n0.62 0.20 0.95\nO\n0.12 0.44 0.73\nO\n0.57 0.43 0.72\nO\n0.62 0.70 0.46\nO\n0.14 0.71 0.42\nO\n0.58 0.93 0.22\nO\n0.17 0.70 0.91\nO\n0.16 0.94 0.19\nO\n0.59 0.69 0.94\nO\n0.13 0.92 0.67\nO\n0.61 0.92 0.70", + "slices": "Mn Mn Mn Mn Mn Mn Mn Mn Cr Cr Cr Cr O O O O O O O O O O O O O O O O 0 22 o - o 0 16 + o - 0 26 + - - 0 24 + - o 1 24 o - o 1 26 o - o 1 12 o o o 1 22 o - o 1 17 o o - 1 13 o o o 2 27 o - o 2 13 o o o 2 17 o o o 2 12 + o o 3 12 o o o 3 16 o o o 3 18 o o o 3 13 o o o 3 15 o o o 3 19 o o o 4 19 o o o 4 14 + o o 4 18 + o o 4 21 + o o 5 25 o o - 5 20 o o o 5 15 o o o 5 23 + o - 6 18 o o o 6 14 o o + 6 23 o o o 6 19 o o o 6 20 o o o 6 25 o o o 7 20 o o o 7 25 o o o 7 27 o o o 7 21 + o o 7 24 + o o 7 26 + o o 8 16 o o - 8 12 o o o 8 14 o o o 8 17 o o - 8 19 o o - 8 15 o o o 9 17 o o - 9 13 o o o 9 15 o o o 9 16 + o - 9 18 + o - 9 14 + o o 10 23 o o - 10 21 o o o 10 24 o o o 10 25 o o - 10 27 o o - 10 22 o o o 11 21 o o o 11 23 o o o 11 26 o o o 11 20 o o o 11 22 o o o 11 27 o o o " + }, + { + "local_env": "C222_1\nFe (2b) [P][Fe]([P])([P])([P])([P])[P]\nP (4c) [P][Fe][P]([Fe][P])([P])[P]\nP (4c) [P][P]([Fe])([P])[P]", + "composition": "Fe2P8", + "cif_symmetrized": "data_FeP4\n_symmetry_space_group_name_H-M C222_1\n_cell_length_a 5.01\n_cell_length_b 10.24\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 20\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe4 P16'\n_cell_volume 283.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 'x, -y, -z'\n 4 '-x, y, -z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.17 0.25 1.0\n P P1 8 0.18 0.82 0.37 1.0\n P P2 8 0.21 0.48 0.7 1.0\n", + "cif_p1": "data_FeP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.53\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe2 P8'\n_cell_volume 141.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.17 0.75 0.35 1.0\n Fe Fe1 1 0.83 0.25 0.65 1.0\n P P2 1 0.0 0.13 0.37 1.0\n P P3 1 0.31 0.8 0.04 1.0\n P P4 1 1.0 0.63 0.63 1.0\n P P5 1 0.27 0.2 0.96 1.0\n P P6 1 0.64 0.87 0.63 1.0\n P P7 1 0.36 0.37 0.37 1.0\n P P8 1 0.69 0.3 0.96 1.0\n P P9 1 0.73 0.7 0.04 1.0\n", + "zmatrix": "Fe\nFe 1 4.0\nP 1 3.5 2 59\nP 1 2.2 2 88 3 -113\nP 2 2.3 4 56 1 -103\nP 3 3.1 2 69 1 -94\nP 5 2.2 1 33 4 114\nP 3 2.2 2 33 1 28\nP 2 2.2 6 26 8 134\nP 4 2.2 5 55 8 -115", + "mbid": "mb-log-kvrh-08023", + "atom_sequences": "Fe Fe P P P P P P P P", + "atom_sequences_plusplus": "Fe Fe P P P P P P P P 5.01 5.53 5.7 90 116 90", + "crystal_text_llm": "5.0 5.5 5.7\n90 116 90\nFe\n0.17 0.75 0.35\nFe\n0.83 0.25 0.65\nP\n0.00 0.13 0.37\nP\n0.31 0.80 0.04\nP\n1.00 0.63 0.63\nP\n0.27 0.20 0.96\nP\n0.64 0.87 0.63\nP\n0.36 0.37 0.37\nP\n0.69 0.30 0.96\nP\n0.73 0.70 0.04", + "slices": "Fe Fe P P P P P P P P 0 9 - o o 0 4 - o o 0 2 o + o 0 7 o o o 0 3 o o o 0 6 o o o 1 6 o - o 1 7 o o o 1 8 o o o 1 2 + o o 1 5 + o o 1 4 o o o 2 8 - o - 2 7 o o o 3 4 - o - 3 5 o + - 3 9 o o o 4 6 o o o 5 8 o o o 5 7 o o + 6 9 o o + 8 9 o o + " + }, + { + "local_env": "Pnma\nAl (4b) [O][Al]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Al]O[Al]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) O1[Al]2[Dy]3[Al]41[Dy]2[Dy]34", + "composition": "Al4Dy4O12", + "cif_symmetrized": "data_DyAlO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.38\n_cell_length_b 7.45\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyAlO3\n_chemical_formula_sum 'Dy4 Al4 O12'\n_cell_volume 209.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.05 0.25 0.99 1.0\n Al Al1 4 0.0 0.0 0.5 1.0\n O O2 8 0.21 0.55 0.21 1.0\n O O3 4 0.02 0.75 0.59 1.0\n", + "cif_p1": "data_DyAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.38\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAlO3\n_chemical_formula_sum 'Dy4 Al4 O12'\n_cell_volume 209.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.01 0.95 0.75 1.0\n Dy Dy1 1 0.49 0.45 0.75 1.0\n Dy Dy2 1 0.51 0.55 0.25 1.0\n Dy Dy3 1 0.99 0.05 0.25 1.0\n Al Al4 1 0.0 0.5 0.0 1.0\n Al Al5 1 0.0 0.5 0.5 1.0\n Al Al6 1 0.5 0.0 0.0 1.0\n Al Al7 1 0.5 0.0 0.5 1.0\n O O8 1 0.09 0.48 0.25 1.0\n O O9 1 0.21 0.21 0.55 1.0\n O O10 1 0.21 0.21 0.95 1.0\n O O11 1 0.29 0.71 0.55 1.0\n O O12 1 0.29 0.71 0.95 1.0\n O O13 1 0.41 0.98 0.25 1.0\n O O14 1 0.59 0.02 0.75 1.0\n O O15 1 0.71 0.29 0.05 1.0\n O O16 1 0.71 0.29 0.45 1.0\n O O17 1 0.79 0.79 0.05 1.0\n O O18 1 0.79 0.79 0.45 1.0\n O O19 1 0.91 0.52 0.75 1.0\n", + "zmatrix": "Dy\nDy 1 3.7\nDy 2 3.8 1 85\nDy 3 3.7 2 85 1 -180\nAl 3 3.3 4 119 1 -123\nAl 1 3.0 2 56 3 50\nAl 4 3.2 3 62 5 1\nAl 2 3.0 4 37 3 99\nO 6 1.9 5 14 3 -21\nO 8 1.9 6 14 2 84\nO 2 2.5 10 76 8 -106\nO 6 1.9 2 46 1 57\nO 2 2.3 1 42 11 -60\nO 3 2.3 12 66 9 97\nO 8 1.9 2 50 11 -56\nO 7 1.9 3 37 4 -57\nO 8 1.9 3 37 4 57\nO 3 2.5 14 68 16 25\nO 3 2.5 14 68 17 -25\nO 2 2.3 19 55 17 88", + "mbid": "mb-log-kvrh-08025", + "atom_sequences": "Dy Dy Dy Dy Al Al Al Al O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Al Al Al Al O O O O O O O O O O O O 5.22 5.38 7.45 90 90 90", + "crystal_text_llm": "5.2 5.4 7.4\n90 90 90\nDy\n0.01 0.95 0.75\nDy\n0.49 0.45 0.75\nDy\n0.51 0.55 0.25\nDy\n0.99 0.05 0.25\nAl\n0.00 0.50 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.00\nAl\n0.50 0.00 0.50\nO\n0.09 0.48 0.25\nO\n0.21 0.21 0.55\nO\n0.21 0.21 0.95\nO\n0.29 0.71 0.55\nO\n0.29 0.71 0.95\nO\n0.41 0.98 0.25\nO\n0.59 0.02 0.75\nO\n0.71 0.29 0.05\nO\n0.71 0.29 0.45\nO\n0.79 0.79 0.05\nO\n0.79 0.79 0.45\nO\n0.91 0.52 0.75", + "slices": "Dy Dy Dy Dy Al Al Al Al O O O O O O O O O O O O 0 18 - o o 0 17 - o + 0 19 - o o 0 14 - + o 0 11 o o o 0 12 o o o 0 9 o + o 0 10 o + o 1 9 o o o 1 10 o o o 1 11 o o o 1 12 o o o 1 16 o o o 1 15 o o + 1 14 o o o 1 19 o o o 2 8 o o o 2 12 o o - 2 13 o o o 2 11 o o o 2 15 o o o 2 16 o o o 2 17 o o o 2 18 o o o 3 17 o - o 3 18 o - o 3 15 o o o 3 16 o o o 3 13 + - o 3 10 + o - 3 9 + o o 3 8 + o o 4 15 - o o 4 19 - o - 4 17 - o o 4 10 o o - 4 8 o o o 4 12 o o - 5 16 - o o 5 18 - o o 5 19 - o o 5 8 o o o 5 9 o o o 5 11 o o o 6 12 o - - 6 13 o - o 6 10 o o - 6 17 o - o 6 14 o o - 6 15 o o o 7 13 o - o 7 11 o - o 7 9 o o o 7 18 o - o 7 16 o o o 7 14 o o o " + }, + { + "local_env": "P4/mbm\nO (2a) O1[Hf]234[Sr][Hf]1([Sr]2)([Sr]3)[Sr]4\nHf (2b) [O][Hf]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4h) O1[Hf]2[Sr][Hf]1[Sr]2", + "composition": "Hf2O6Sr2", + "cif_symmetrized": "data_SrHfO3\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 5.78\n_cell_length_b 5.78\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.5 0.0 1.0\n Hf Hf1 2 0.0 0.0 0.5 1.0\n O O2 4 0.2 0.3 0.5 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.0 0.5 0.0 1.0\n Sr Sr9 1 0.0 1.0 0.5 1.0\n Hf Hf2 1 0.5 0.5 0.5 1.0\n Hf Hf7 1 0.5 1.0 0.0 1.0\n O O0 1 0.5 0.8 0.3 1.0\n O O1 1 0.5 0.7 0.8 1.0\n O O3 1 0.0 0.5 0.5 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.3 0.2 1.0\n O O6 1 0.5 0.2 0.7 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nHf 1 3.6 2 55\nHf 2 3.6 1 55 3 89\nO 4 2.1 3 12 2 46\nO 3 2.1 5 90 2 -53\nO 3 2.1 1 54 2 60\nO 1 2.9 7 90 3 90\nO 3 2.1 1 47 7 132\nO 3 2.1 7 90 9 -90", + "mbid": "mb-log-kvrh-08028", + "atom_sequences": "Sr Sr Hf Hf O O O O O O", + "atom_sequences_plusplus": "Sr Sr Hf Hf O O O O O O 4.17 5.78 5.78 90 90 90", + "crystal_text_llm": "4.2 5.8 5.8\n90 90 90\nSr\n0.00 0.50 0.00\nSr\n0.00 1.00 0.50\nHf\n0.50 0.50 0.50\nHf\n0.50 1.00 0.00\nO\n0.50 0.80 0.30\nO\n0.50 0.70 0.80\nO\n0.00 0.50 0.50\nO\n0.00 0.00 0.00\nO\n0.50 0.30 0.20\nO\n0.50 0.20 0.70", + "slices": "Sr Sr Hf Hf O O O O O O 0 9 - o - 0 9 o o - 0 8 - o o 0 8 o o o 0 5 - o - 0 5 o o - 0 4 - o o 0 4 o o o 0 7 o o o 0 7 o + o 0 6 o o - 0 6 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o o o 1 8 - + o 1 8 o + o 1 9 - + o 1 9 o + o 1 6 o o o 1 6 o + o 1 7 o + o 1 7 o + + 2 6 o o o 2 6 + o o 2 8 o o o 2 9 o o o 2 4 o o o 2 5 o o o 3 7 o + o 3 7 + + o 3 5 o o - 3 4 o o o 3 9 o + - 3 8 o + o " + }, + { + "local_env": "I-42d\nMg (2a) [P][Mg][P].[P].[P]\nGe (2b) [P][Ge]([P])([P])[P]\nP (4d) [Mg][P]([Ge])([Ge])[Mg]", + "composition": "Ge2Mg2P4", + "cif_symmetrized": "data_MgGeP2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 10.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural MgGeP2\n_chemical_formula_sum 'Mg4 Ge4 P8'\n_cell_volume 360.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.0 0.0 1.0\n Ge Ge1 4 0.0 0.0 0.5 1.0\n P P2 8 0.22 0.25 0.62 1.0\n", + "cif_p1": "data_MgGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.19\n_cell_length_b 10.62\n_cell_length_c 6.76\n_cell_angle_alpha 29.52\n_cell_angle_beta 52.73\n_cell_angle_gamma 39.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGeP2\n_chemical_formula_sum 'Mg2 Ge2 P4'\n_cell_volume 180.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 1.0 0.0 0.0 1.0\n Mg Mg3 1 0.75 0.5 1.0 1.0\n Ge Ge0 1 0.5 1.0 0.0 1.0\n Ge Ge1 1 0.25 0.5 0.0 1.0\n P P4 1 0.15 0.97 0.28 1.0\n P P5 1 0.6 0.03 0.22 1.0\n P P6 1 0.37 0.47 0.28 1.0\n P P7 1 0.87 0.53 0.22 1.0\n", + "zmatrix": "Mg\nMg 1 10.3\nGe 2 4.0 1 43\nGe 1 4.0 3 62 2 112\nP 3 2.4 2 91 4 52\nP 4 2.4 1 38 5 -141\nP 4 2.4 6 109 5 -3\nP 3 2.4 5 109 7 -32", + "mbid": "mb-log-kvrh-08044", + "atom_sequences": "Mg Mg Ge Ge P P P P", + "atom_sequences_plusplus": "Mg Mg Ge Ge P P P P 8.19 10.62 6.76 29 52 39", + "crystal_text_llm": "8.2 10.6 6.8\n29 52 39\nMg\n1.00 0.00 0.00\nMg\n0.75 0.50 1.00\nGe\n0.50 1.00 0.00\nGe\n0.25 0.50 0.00\nP\n0.15 0.97 0.28\nP\n0.60 0.03 0.22\nP\n0.37 0.47 0.28\nP\n0.87 0.53 0.22", + "slices": "Mg Mg Ge Ge P P P P 0 5 o o o 0 6 + - o 0 4 + - o 0 7 o o - 1 6 o o + 1 4 + - + 1 5 o + o 1 7 o o + 2 4 o o o 2 7 o o o 2 6 o + - 2 5 o + o 3 7 - o o 3 5 o o o 3 6 o o o 3 4 o o - " + }, + { + "local_env": "P4/mmm\nSe (1c) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Cu]1[Cu][Cu][Cu]1\nK (1d) [K][Se].[K][Se].[K][Se].[K][Se].[K][Se].[Se].[Se].[Se]\nSe (2g) [Cu]1[Cu][Cu]2[Cu]1[Se]2\nCu (4i) [Cu]1[Se][Cu]2[Cu@@]3([Se]1)[Se][Cu]3[Se]2.[Cu].[Cu]", + "composition": "Cu4KSe3", + "cif_symmetrized": "data_KCu4Se3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural KCu4Se3\n_chemical_formula_sum 'K1 Cu4 Se3'\n_cell_volume 158.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.5 1.0\n Cu Cu1 4 0.0 0.5 0.16 1.0\n Se Se2 2 0.0 0.0 0.3 1.0\n Se Se3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_KCu4Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCu4Se3\n_chemical_formula_sum 'K1 Cu4 Se3'\n_cell_volume 158.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.5 0.0 0.16 1.0\n Cu Cu2 1 0.0 0.5 0.84 1.0\n Cu Cu3 1 0.5 0.0 0.84 1.0\n Cu Cu4 1 0.0 0.5 0.16 1.0\n Se Se5 1 0.0 0.0 0.3 1.0\n Se Se6 1 0.0 0.0 0.7 1.0\n Se Se7 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "K\nCu 1 3.9\nCu 1 3.9 2 137\nCu 3 2.8 1 69 2 81\nCu 2 2.8 1 69 3 81\nSe 2 2.4 5 54 1 69\nSe 3 2.4 4 54 1 69\nSe 2 2.6 5 56 6 176", + "mbid": "mb-log-kvrh-08052", + "atom_sequences": "K Cu Cu Cu Cu Se Se Se", + "atom_sequences_plusplus": "K Cu Cu Cu Cu Se Se Se 4.01 4.01 9.87 90 90 90", + "crystal_text_llm": "4.0 4.0 9.9\n90 90 90\nK\n0.50 0.50 0.50\nCu\n0.50 0.00 0.16\nCu\n0.00 0.50 0.84\nCu\n0.50 0.00 0.84\nCu\n0.00 0.50 0.16\nSe\n0.00 0.00 0.30\nSe\n0.00 0.00 0.70\nSe\n0.50 0.50 0.00", + "slices": "K Cu Cu Cu Cu Se Se Se 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 0 + o o 0 0 o + o 0 1 o o o 0 1 o + o 0 3 o o o 0 3 o + o 1 4 o - o 1 4 o o o 1 4 + - o 1 4 + o o 1 5 o o o 1 5 + o o 1 7 o - o 1 7 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 7 - o + 2 7 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 7 o - + 3 7 o o + 4 7 - o o 4 7 o o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "Cmcm\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (2c) [Ti]O[Ti].[Al].[Al]\nO (4f) [Al]O[Al].[Al][Ti]\nAl (4f) [O][Al]([O])([O])([O])([O])[O]\nO (4f) [O][Ti]O[Al].[Al]", + "composition": "Al4O10Ti2", + "cif_symmetrized": "data_TiAl2O5\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.62\n_cell_length_b 9.46\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TiAl2O5\n_chemical_formula_sum 'Ti4 Al8 O20'\n_cell_volume 334.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.18 0.75 1.0\n Al Al1 8 0.0 0.14 0.06 1.0\n O O2 8 0.0 0.04 0.62 1.0\n O O3 8 0.0 0.31 0.57 1.0\n O O4 4 0.0 0.24 0.25 1.0\n", + "cif_p1": "data_TiAl2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 5.06\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAl2O5\n_chemical_formula_sum 'Ti2 Al4 O10'\n_cell_volume 167.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti14 1 0.18 0.37 0.75 1.0\n Ti Ti15 1 0.82 0.63 0.25 1.0\n Al Al10 1 0.14 0.28 0.44 1.0\n Al Al11 1 0.86 0.72 0.56 1.0\n Al Al12 1 0.14 0.28 0.06 1.0\n Al Al13 1 0.86 0.72 0.94 1.0\n O O0 1 0.31 0.62 0.57 1.0\n O O1 1 0.69 0.38 0.43 1.0\n O O2 1 0.69 0.38 0.07 1.0\n O O3 1 0.31 0.62 0.93 1.0\n O O4 1 0.04 0.09 0.62 1.0\n O O5 1 0.96 0.91 0.38 1.0\n O O6 1 0.76 0.53 0.75 1.0\n O O7 1 0.24 0.47 0.25 1.0\n O O8 1 0.04 0.09 0.88 1.0\n O O9 1 0.96 0.91 0.12 1.0\n", + "zmatrix": "Ti\nTi 1 5.4\nAl 1 3.0 2 29\nAl 3 3.0 2 60 1 0\nAl 2 3.1 3 75 4 -173\nAl 1 3.1 4 75 3 173\nO 4 1.9 3 42 1 -53\nO 3 1.9 4 42 2 53\nO 5 1.9 2 43 8 -111\nO 6 1.9 1 43 7 111\nO 1 1.8 3 38 7 180\nO 2 1.8 4 38 8 -180\nO 1 2.0 4 42 6 -31\nO 2 2.0 5 42 3 -31\nO 1 1.8 10 80 11 0\nO 2 1.8 9 80 12 0", + "mbid": "mb-log-kvrh-08062", + "atom_sequences": "Ti Ti Al Al Al Al O O O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Al Al Al Al O O O O O O O O O O 3.62 5.06 9.78 90 90 110", + "crystal_text_llm": "3.6 5.1 9.8\n90 90 110\nTi\n0.18 0.37 0.75\nTi\n0.82 0.63 0.25\nAl\n0.14 0.28 0.44\nAl\n0.86 0.72 0.56\nAl\n0.14 0.28 0.06\nAl\n0.86 0.72 0.94\nO\n0.31 0.62 0.57\nO\n0.69 0.38 0.43\nO\n0.69 0.38 0.07\nO\n0.31 0.62 0.93\nO\n0.04 0.09 0.62\nO\n0.96 0.91 0.38\nO\n0.76 0.53 0.75\nO\n0.24 0.47 0.25\nO\n0.04 0.09 0.88\nO\n0.96 0.91 0.12", + "slices": "Ti Ti Al Al Al Al O O O O O O O O O O 0 12 - o o 0 12 o o o 0 10 o o o 0 14 o o o 0 6 o o o 0 9 o o o 1 13 o o o 1 13 + o o 1 8 o o o 1 7 o o o 1 15 o o o 1 11 o o o 2 11 - - o 2 7 - o o 2 7 o o o 2 10 o o o 2 13 o o o 2 6 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 12 o o o 3 11 o o o 3 10 + + o 4 15 - - o 4 8 - o o 4 8 o o o 4 14 o o - 4 9 o o - 4 13 o o o 5 9 o o o 5 9 + o o 5 12 o o o 5 8 o o + 5 14 + + o 5 15 o o + " + }, + { + "local_env": "C2/m\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se]1[Ni][V]2[V]([Ni]1)[Se][V][Se]2\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@]2([V@@]1([Se]2)[Ni])[Se].[Se]", + "composition": "NiSe4V2", + "cif_symmetrized": "data_V2NiSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.96\n_cell_length_b 3.4\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2NiSe4\n_chemical_formula_sum 'V4 Ni2 Se8'\n_cell_volume 243.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.25 0.5 0.69 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.1 0.0 0.45 1.0\n Se Se3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_V2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 6.19\n_cell_length_c 6.7\n_cell_angle_alpha 115.83\n_cell_angle_beta 104.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2NiSe4\n_chemical_formula_sum 'V2 Ni1 Se4'\n_cell_volume 121.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.69 0.49 1.0\n V V1 1 0.25 0.31 0.51 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.36 0.02 0.72 1.0\n Se Se5 1 0.9 0.55 0.79 1.0\n Se Se6 1 0.1 0.45 0.21 1.0\n", + "zmatrix": "V\nV 1 2.9\nNi 2 3.0 1 95\nSe 1 2.7 2 138 3 56\nSe 2 2.7 3 108 1 -144\nSe 1 2.4 2 53 5 -20\nSe 2 2.4 1 53 3 -36", + "mbid": "mb-log-kvrh-08068", + "atom_sequences": "V V Ni Se Se Se Se", + "atom_sequences_plusplus": "V V Ni Se Se Se Se 3.4 6.19 6.7 115 104 90", + "crystal_text_llm": "3.4 6.2 6.7\n115 104 90\nV\n0.75 0.69 0.49\nV\n0.25 0.31 0.51\nNi\n0.00 0.00 0.00\nSe\n0.64 0.98 0.28\nSe\n0.36 0.02 0.72\nSe\n0.90 0.55 0.79\nSe\n0.10 0.45 0.21", + "slices": "V V Ni Se Se Se Se 0 6 o o o 0 6 + o o 0 1 o o o 0 1 + o o 0 3 o o o 0 4 o + o 0 4 + + o 0 5 o o o 0 2 + + + 1 2 o o o 1 3 - - o 1 3 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 4 o o o 2 5 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 6 o o o " + }, + { + "local_env": "R-3m\nTl (1a) [S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]\nIn (1b) [S][In]([S])[S].[S].[S].[S]\nS (2c) [In][S]([In])[In].[Tl].[Tl].[Tl]", + "composition": "InS2Tl", + "cif_symmetrized": "data_TlInS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 22.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TlInS2\n_chemical_formula_sum 'Tl3 In3 S6'\n_cell_volume 298.99\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 3 0.0 0.0 0.0 1.0\n In In1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_TlInS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 7.86\n_cell_angle_alpha 28.8\n_cell_angle_beta 28.8\n_cell_angle_gamma 28.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlInS2\n_chemical_formula_sum 'Tl1 In1 S2'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl3 1 0.0 0.0 0.0 1.0\n In In2 1 0.5 0.5 0.5 1.0\n S S0 1 0.77 0.77 0.77 1.0\n S S1 1 0.23 0.23 0.23 1.0\n", + "zmatrix": "Tl\nIn 1 11.3\nS 2 6.1 1 180\nS 1 5.2 2 0 3 90", + "mbid": "mb-log-kvrh-08070", + "atom_sequences": "Tl In S S", + "atom_sequences_plusplus": "Tl In S S 7.86 7.86 7.86 28 28 28", + "crystal_text_llm": "7.9 7.9 7.9\n28 28 28\nTl\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nS\n0.77 0.77 0.77\nS\n0.23 0.23 0.23", + "slices": "Tl In S S 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "I4/mcm\nIn (2a) [In].[In].[In].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[In].[In].[In].[In].[Te].[Te]", + "composition": "In4Te4", + "cif_symmetrized": "data_InTe\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 8.63\n_cell_length_b 8.63\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural InTe\n_chemical_formula_sum 'In8 Te8'\n_cell_volume 537.9\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 4 0.0 0.0 0.25 1.0\n In In1 4 0.0 0.5 0.25 1.0\n Te Te2 8 0.18 0.32 0.5 1.0\n", + "cif_p1": "data_InTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09\n_cell_length_b 7.09\n_cell_length_c 7.09\n_cell_angle_alpha 105.05\n_cell_angle_beta 105.05\n_cell_angle_gamma 118.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InTe\n_chemical_formula_sum 'In4 Te4'\n_cell_volume 268.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.25 0.25 0.0 1.0\n In In1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.68 0.18 0.86 1.0\n Te Te5 1 0.18 0.32 0.5 1.0\n Te Te6 1 0.82 0.68 0.5 1.0\n Te Te7 1 0.32 0.82 0.14 1.0\n", + "zmatrix": "In\nIn 1 3.6\nIn 1 4.3 2 90\nIn 1 4.3 2 90 3 90\nTe 3 2.9 1 123 4 49\nTe 4 2.9 1 57 3 -49\nTe 3 2.9 2 34 1 -103\nTe 4 2.9 2 34 1 -103", + "mbid": "mb-log-kvrh-08072", + "atom_sequences": "In In In In Te Te Te Te", + "atom_sequences_plusplus": "In In In In Te Te Te Te 7.09 7.09 7.09 105 105 118", + "crystal_text_llm": "7.1 7.1 7.1\n105 105 118\nIn\n0.25 0.25 0.00\nIn\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.68 0.18 0.86\nTe\n0.18 0.32 0.50\nTe\n0.82 0.68 0.50\nTe\n0.32 0.82 0.14", + "slices": "In In In In Te Te Te Te 0 6 - - - 0 6 o o o 0 4 - o - 0 4 o o - 0 1 - - o 0 1 o o o 0 7 o o o 0 7 o - o 0 5 o o - 0 5 o o o 0 2 - o - 0 2 o o o 0 3 o o o 0 3 o - - 1 5 o o - 1 5 + + o 1 4 o + - 1 4 o o - 1 3 o o - 1 3 + o o 1 2 o + o 1 2 o o - 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 2 7 o - o 2 4 o o o 2 6 o o o 2 5 + o o 3 6 - o o 3 5 o o o 3 7 o o o 3 4 o + o " + }, + { + "local_env": "P-62m\nPd (1b) [Al]12[Y]34[Al]5[Y]61[Al]1[Pd]7825[Al]3[Y]1([Al]47)[Al]68\nPd (2c) [Y]1234[Al]567[Y]89%102[Al]2%111[Y]1%124[Y]4%1335[Pd]3682[Y]2794[Y]%10%111[Al]%12%1332\nAl (3f) [Al]12345[Pd]678[Y]9%10%114[Pd]4%121[Y]1569[Y]567[Pd]793[Y]341[Y]1%11%12[Pd]42([Y]8%105[Al]694)[Al]731\nY (3g) [Al]1[Pd]2[Al][Pd]345[Y]672([Pd]1[Al]3)[Al]([Pd]6[Al]5)[Pd]7[Al]4", + "composition": "Al3Pd3Y3", + "cif_symmetrized": "data_YAlPd\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural YAlPd\n_chemical_formula_sum 'Y3 Al3 Pd3'\n_cell_volume 181.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 0.0 0.58 0.5 1.0\n Al Al1 3 0.0 0.24 0.0 1.0\n Pd Pd2 2 0.33 0.67 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_YAlPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlPd\n_chemical_formula_sum 'Y3 Al3 Pd3'\n_cell_volume 181.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.42 0.42 0.5 1.0\n Y Y4 1 0.58 0.0 0.5 1.0\n Y Y5 1 0.0 0.58 0.5 1.0\n Al Al0 1 0.0 0.24 0.0 1.0\n Al Al1 1 0.76 0.76 0.0 1.0\n Al Al2 1 0.24 0.0 0.0 1.0\n Pd Pd6 1 0.67 0.33 0.0 1.0\n Pd Pd7 1 0.0 0.0 0.5 1.0\n Pd Pd8 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Y\nY 1 3.7\nY 1 3.7 2 152\nAl 3 3.2 1 56 2 -50\nAl 1 3.2 4 96 2 103\nAl 4 2.9 2 25 1 159\nPd 5 2.8 6 30 1 110\nPd 4 2.7 6 56 1 -69\nPd 5 2.8 4 30 1 -110", + "mbid": "mb-log-kvrh-08074", + "atom_sequences": "Y Y Y Al Al Al Pd Pd Pd", + "atom_sequences_plusplus": "Y Y Y Al Al Al Pd Pd Pd 7.17 7.17 4.08 90 90 120", + "crystal_text_llm": "7.2 7.2 4.1\n90 90 119\nY\n0.42 0.42 0.50\nY\n0.58 0.00 0.50\nY\n0.00 0.58 0.50\nAl\n0.00 0.24 0.00\nAl\n0.76 0.76 0.00\nAl\n0.24 0.00 0.00\nPd\n0.67 0.33 0.00\nPd\n0.00 0.00 0.50\nPd\n0.33 0.67 0.00", + "slices": "Y Y Y Al Al Al Pd Pd Pd 0 3 o o o 0 3 o o + 0 7 o o o 0 8 o o o 0 8 o o + 0 6 o o o 0 6 o o + 0 5 o o o 0 5 o o + 0 4 o o o 0 4 o o + 1 8 o - o 1 8 o - + 1 6 o o o 1 6 o o + 1 5 o o o 1 5 o o + 1 4 o - o 1 4 o - + 1 3 + o o 1 3 + o + 1 7 + o o 2 6 - o o 2 6 - o + 2 4 - o o 2 4 - o + 2 7 o + o 2 3 o o o 2 3 o o + 2 5 o + o 2 5 o + + 2 8 o o o 2 8 o o + 3 6 - o o 3 7 o o - 3 7 o o o 3 5 o o o 3 4 - - o 3 8 o o o 4 8 o o o 4 6 o o o 4 7 + + - 4 7 + + o 4 5 + + o 5 7 o o - 5 7 o o o 5 8 o - o 5 6 o o o " + }, + { + "local_env": "P6/mmm\nK (1a) [K][In]1=[In][In]=[In][In]=[In]1.[K][In]1=[In][In]=[In]([In]=[In]1)[K]\nNi (2c) [In][In]([Ni]12([In])([In])[In]3[In]1[In][In]23)[In]\nIn (3f) [In]1[In][Ni]234[In]5[Ni]1([In][In]3)([In][In]2)[In][In]45\nIn (6m) [K][In]1[In][Ni]234[In]5[In]1[Ni]15([In]3)[In]4[In]1[In][In]2.[K]", + "composition": "In9KNi2", + "cif_symmetrized": "data_KIn9Ni2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural KIn9Ni2\n_chemical_formula_sum 'K1 In9 Ni2'\n_cell_volume 295.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 6 0.21 0.42 0.5 1.0\n In In2 3 0.0 0.5 0.0 1.0\n Ni Ni3 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_KIn9Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn9Ni2\n_chemical_formula_sum 'K1 In9 Ni2'\n_cell_volume 295.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.79 0.58 0.5 1.0\n In In2 1 0.58 0.79 0.5 1.0\n In In3 1 0.5 0.5 0.0 1.0\n In In4 1 0.21 0.42 0.5 1.0\n In In5 1 0.79 0.21 0.5 1.0\n In In6 1 0.21 0.79 0.5 1.0\n In In7 1 0.42 0.21 0.5 1.0\n In In8 1 0.5 0.0 0.0 1.0\n In In9 1 0.0 0.5 0.0 1.0\n Ni Ni10 1 0.33 0.67 0.0 1.0\n Ni Ni11 1 0.67 0.33 0.0 1.0\n", + "zmatrix": "K\nIn 1 6.7\nIn 2 3.2 1 76\nIn 3 3.2 2 60 1 -33\nIn 4 3.2 3 63 1 0\nIn 2 3.3 4 100 3 156\nIn 5 3.3 3 60 4 -126\nIn 4 3.2 5 60 2 57\nIn 8 3.2 6 58 4 82\nIn 7 3.2 5 58 1 0\nNi 10 2.6 4 30 5 106\nNi 9 2.6 4 30 2 -44", + "mbid": "mb-log-kvrh-08084", + "atom_sequences": "K In In In In In In In In In Ni Ni", + "atom_sequences_plusplus": "K In In In In In In In In In Ni Ni 8.84 8.84 4.37 90 90 120", + "crystal_text_llm": "8.8 8.8 4.4\n90 90 120\nK\n0.00 0.00 0.00\nIn\n0.79 0.58 0.50\nIn\n0.58 0.79 0.50\nIn\n0.50 0.50 0.00\nIn\n0.21 0.42 0.50\nIn\n0.79 0.21 0.50\nIn\n0.21 0.79 0.50\nIn\n0.42 0.21 0.50\nIn\n0.50 0.00 0.00\nIn\n0.00 0.50 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00", + "slices": "K In In In In In In In In In Ni Ni 0 2 - - - 0 2 - - o 0 3 - - o 0 3 o o o 0 4 o o - 0 4 o o o 0 5 - o - 0 5 - o o 0 9 o o o 0 9 o - o 0 8 - o o 0 8 o o o 0 6 o - - 0 6 o - o 0 1 - - - 0 1 - - o 0 7 o o - 0 7 o o o 0 0 o o + 1 11 o o o 1 11 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 2 o o o 1 9 + o o 1 9 + o + 1 5 o o o 1 6 + o o 2 10 o o o 2 10 o o + 2 4 o o o 2 8 o + o 2 8 o + + 2 6 o o o 2 3 o o o 2 3 o o + 2 5 o + o 3 4 o o - 3 4 o o o 3 10 o o o 3 7 o o - 3 7 o o o 3 11 o o o 4 5 - o o 4 9 o o o 4 9 o o + 4 6 o o o 4 7 o o o 4 10 o o o 4 10 o o + 5 8 o o o 5 8 o o + 5 11 o o o 5 11 o o + 5 7 o o o 5 9 + o o 5 9 + o + 6 9 o o o 6 9 o o + 6 10 o o o 6 10 o o + 6 8 o + o 6 8 o + + 6 7 o + o 7 8 o o o 7 8 o o + 7 11 o o o 7 11 o o + 8 10 o - o 8 11 o o o 9 11 - o o 9 10 o o o " + }, + { + "local_env": "Cmce\nK (4d) [Li]O[K].[Li]O[K].[Li]O[K].[Li][O].[Li][O].[Li][O].[K].[K].[K]\nO (4f) [Li]O[Li].[Li]\nLi (4f) [Li][O].[Li][O].[O]", + "composition": "K4Li4O4", + "cif_symmetrized": "data_KLiO\n_symmetry_space_group_name_H-M Cmce\n_cell_length_a 8.81\n_cell_length_b 6.47\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 64\n_chemical_formula_structural KLiO\n_chemical_formula_sum 'K8 Li8 O8'\n_cell_volume 370.29\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x+1/2, y, -z+1/2'\n 8 'x+1/2, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x, -y+1/2, z+1/2'\n 12 'x, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x, y+1/2, -z+1/2'\n 16 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 8 0.18 0.0 0.0 1.0\n Li Li1 8 0.0 0.13 0.37 1.0\n O O2 8 0.0 0.17 0.67 1.0\n", + "cif_p1": "data_KLiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiO\n_chemical_formula_sum 'K4 Li4 O4'\n_cell_volume 185.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.18 0.82 0.0 1.0\n K K1 1 0.82 0.18 0.0 1.0\n K K2 1 0.68 0.32 0.5 1.0\n K K3 1 0.32 0.68 0.5 1.0\n Li Li4 1 0.13 0.13 0.37 1.0\n Li Li5 1 0.63 0.63 0.13 1.0\n Li Li6 1 0.37 0.37 0.87 1.0\n Li Li7 1 0.87 0.87 0.63 1.0\n O O8 1 0.33 0.33 0.17 1.0\n O O9 1 0.17 0.17 0.67 1.0\n O O10 1 0.67 0.67 0.83 1.0\n O O11 1 0.83 0.83 0.33 1.0\n", + "zmatrix": "K\nK 1 5.7\nK 2 3.5 1 68\nK 3 3.1 1 36 2 180\nLi 4 3.0 3 59 1 71\nLi 3 3.0 4 59 2 18\nLi 4 3.0 3 59 5 90\nLi 3 3.0 4 59 7 -90\nO 5 1.9 6 19 4 140\nO 7 1.9 5 18 4 139\nO 8 1.9 7 19 3 -140\nO 6 1.9 8 18 3 -139", + "mbid": "mb-log-kvrh-08086", + "atom_sequences": "K K K K Li Li Li Li O O O O", + "atom_sequences_plusplus": "K K K K Li Li Li Li O O O O 5.46 5.46 6.5 90 90 107", + "crystal_text_llm": "5.5 5.5 6.5\n90 90 107\nK\n0.18 0.82 0.00\nK\n0.82 0.18 0.00\nK\n0.68 0.32 0.50\nK\n0.32 0.68 0.50\nLi\n0.13 0.13 0.37\nLi\n0.63 0.63 0.13\nLi\n0.37 0.37 0.87\nLi\n0.87 0.87 0.63\nO\n0.33 0.33 0.17\nO\n0.17 0.17 0.67\nO\n0.67 0.67 0.83\nO\n0.83 0.83 0.33", + "slices": "K K K K Li Li Li Li O O O O 0 10 - o - 0 10 o o - 0 5 - o o 0 5 o o o 0 1 - o o 0 1 - + o 0 1 o + o 0 9 o + - 0 7 - o - 0 4 o + o 0 11 - o o 0 6 o o - 0 6 o + - 0 3 o o - 0 3 o o o 0 8 o o o 0 8 o + o 1 10 o - - 1 10 o o - 1 5 o - o 1 5 o o o 1 6 o o - 1 6 + o - 1 2 o o - 1 2 o o o 1 8 o o o 1 8 + o o 1 9 + o - 1 7 o - - 1 4 + o o 1 11 o - o 2 4 o o o 2 4 + o o 2 9 o o o 2 9 + o o 2 3 o - o 2 3 o o o 2 3 + o o 2 8 o o o 2 5 o o o 2 10 o o o 2 6 o o o 2 11 o - o 2 11 o o o 2 7 o - o 2 7 o o o 3 4 o o o 3 4 o + o 3 9 o o o 3 9 o + o 3 11 - o o 3 11 o o o 3 7 - o o 3 7 o o o 3 8 o o o 3 5 o o o 3 10 o o o 3 6 o o o 4 11 - - o 4 8 o o o 4 9 o o o 5 8 o o o 5 10 o o - 5 11 o o o 6 9 o o o 6 8 o o + 6 10 o o o 7 11 o o o 7 10 o o o 7 9 + + o " + }, + { + "local_env": "Pnma\nCa (4a) [O][Ca][O].[O].[O].[O].[O]\nO (4c) [C]=O\nC (4c) [O]C(=O)[O]\nO (8d) [C]=O", + "composition": "C4Ca4O12", + "cif_symmetrized": "data_CaCO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.66\n_cell_length_b 8.53\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 258.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.0 0.0 0.0 1.0\n C C1 4 0.14 0.25 0.47 1.0\n O O2 8 0.18 0.12 0.6 1.0\n O O3 4 0.05 0.25 0.22 1.0\n", + "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 6.66\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 258.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n Ca Ca3 1 0.5 0.5 0.5 1.0\n C C4 1 0.03 0.64 0.25 1.0\n C C5 1 0.53 0.86 0.75 1.0\n C C6 1 0.47 0.14 0.25 1.0\n C C7 1 0.97 0.36 0.75 1.0\n O O8 1 0.22 0.05 0.25 1.0\n O O9 1 0.1 0.32 0.62 1.0\n O O10 1 0.28 0.55 0.25 1.0\n O O11 1 0.9 0.68 0.38 1.0\n O O12 1 0.4 0.82 0.62 1.0\n O O13 1 0.78 0.95 0.75 1.0\n O O14 1 0.6 0.18 0.38 1.0\n O O15 1 0.6 0.18 0.12 1.0\n O O16 1 0.4 0.82 0.88 1.0\n O O17 1 0.9 0.68 0.12 1.0\n O O18 1 0.1 0.32 0.88 1.0\n O O19 1 0.72 0.45 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 2 4.3 1 90\nCa 3 4.0 1 47 2 180\nC 1 3.2 4 48 2 79\nC 4 3.2 5 105 3 -129\nC 2 3.2 3 48 1 33\nC 4 3.2 6 75 7 -51\nO 7 1.3 2 43 3 6\nO 3 2.4 4 33 9 -157\nO 5 1.3 1 43 4 -6\nO 4 2.4 11 83 6 -77\nO 6 1.3 4 40 12 89\nO 6 1.3 13 119 12 38\nO 7 1.3 9 119 4 44\nO 7 1.3 9 119 15 -179\nO 6 1.3 14 119 13 179\nO 12 2.3 1 34 11 -155\nO 10 2.3 17 58 3 55\nO 8 1.3 4 43 6 41", + "mbid": "mb-log-kvrh-08095", + "atom_sequences": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 4.54 6.66 8.53 90 90 90", + "crystal_text_llm": "4.5 6.7 8.5\n90 90 90\nCa\n0.50 0.50 0.00\nCa\n0.00 0.00 0.00\nCa\n0.00 0.00 0.50\nCa\n0.50 0.50 0.50\nC\n0.03 0.64 0.25\nC\n0.53 0.86 0.75\nC\n0.47 0.14 0.25\nC\n0.97 0.36 0.75\nO\n0.22 0.05 0.25\nO\n0.10 0.32 0.62\nO\n0.28 0.55 0.25\nO\n0.90 0.68 0.38\nO\n0.40 0.82 0.62\nO\n0.78 0.95 0.75\nO\n0.60 0.18 0.38\nO\n0.60 0.18 0.12\nO\n0.40 0.82 0.88\nO\n0.90 0.68 0.12\nO\n0.10 0.32 0.88\nO\n0.72 0.45 0.75", + "slices": "Ca Ca Ca Ca C C C C O O O O O O O O O O O O 0 18 o o - 0 16 o o - 0 10 o o o 0 19 o o - 0 15 o o o 0 17 o o o 1 13 - - - 1 17 - - o 1 15 - o o 1 16 o - - 1 18 o o - 1 8 o o o 2 11 - - o 2 13 - - o 2 14 - o o 2 12 o - o 2 8 o o o 2 9 o o o 3 9 o o o 3 10 o o o 3 12 o o o 3 14 o o o 3 19 o o o 3 11 o o o 4 17 - o o 4 11 - o o 4 10 o o o 5 12 o o o 5 16 o o o 5 13 o o o 6 8 o o o 6 15 o o o 6 14 o o o 7 19 o o o 7 9 + o o 7 18 + o o " + }, + { + "local_env": "P6/mmm\nPu (1a) [Si]1=[Si][Si]=[Si]2[Si](=[Si]1)[Pu]1342[Si]2[Si]4[Si][Si]3[Si]1[Si]2\nSi (2d) [Pu]1234[Pu]567[Si]891[Pu]1%104[Pu]4%11%123[Si]325[Pu]2574[Pu]4681[Si]9%1132[Si]%10%1254", + "composition": "PuSi2", + "cif_symmetrized": "data_PuSi2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural PuSi2\n_chemical_formula_sum 'Pu1 Si2'\n_cell_volume 55.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_PuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuSi2\n_chemical_formula_sum 'Pu1 Si2'\n_cell_volume 55.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Pu\nSi 1 3.0\nSi 2 2.4 1 67", + "mbid": "mb-log-kvrh-08100", + "atom_sequences": "Pu Si Si", + "atom_sequences_plusplus": "Pu Si Si 4.08 4.08 3.87 90 90 120", + "crystal_text_llm": "4.1 4.1 3.9\n90 90 120\nPu\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "Pu Si Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "P-3m1\nO (1a) [Mg][Mg][Mg]O[Mg][Mg][Mg]\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nO (2d) O1[Mg][Mg][Mg]1.[Mg][Mg][Mg]\nH (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", + "composition": "H2Mg4O5", + "cif_symmetrized": "data_Mg4H2O5\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg4H2O5\n_chemical_formula_sum 'Mg4 H2 O5'\n_cell_volume 98.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.0 0.0 0.3 1.0\n Mg Mg1 2 0.33 0.67 0.1 1.0\n H H2 2 0.33 0.67 0.47 1.0\n O O3 2 0.33 0.67 0.39 1.0\n O O4 2 0.33 0.67 0.8 1.0\n O O5 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg4H2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4H2O5\n_chemical_formula_sum 'Mg4 H2 O5'\n_cell_volume 98.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg7 1 0.33 0.67 0.1 1.0\n Mg Mg8 1 0.67 0.33 0.9 1.0\n Mg Mg9 1 0.0 0.0 0.3 1.0\n Mg Mg10 1 0.0 0.0 0.7 1.0\n H H0 1 0.67 0.33 0.53 1.0\n H H1 1 0.33 0.67 0.47 1.0\n O O2 1 0.33 0.67 0.8 1.0\n O O3 1 0.67 0.33 0.2 1.0\n O O4 1 0.33 0.67 0.39 1.0\n O O5 1 0.67 0.33 0.61 1.0\n O O6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 9.9\nMg 1 3.0 2 32\nMg 2 3.0 3 22 1 133\nH 4 2.7 3 41 2 0\nH 5 1.9 3 54 4 -78\nO 2 2.1 4 45 5 90\nO 1 2.1 3 45 6 90\nO 6 1.0 3 41 5 127\nO 5 1.0 4 41 6 127\nO 1 2.1 8 89 3 -89", + "mbid": "mb-log-kvrh-08103", + "atom_sequences": "Mg Mg Mg Mg H H O O O O O", + "atom_sequences_plusplus": "Mg Mg Mg Mg H H O O O O O 3.06 3.06 12.19 90 90 120", + "crystal_text_llm": "3.1 3.1 12.2\n90 90 119\nMg\n0.33 0.67 0.10\nMg\n0.67 0.33 0.90\nMg\n0.00 0.00 0.30\nMg\n0.00 0.00 0.70\nH\n0.67 0.33 0.53\nH\n0.33 0.67 0.47\nO\n0.33 0.67 0.80\nO\n0.67 0.33 0.20\nO\n0.33 0.67 0.39\nO\n0.67 0.33 0.61\nO\n0.00 0.00 0.00", + "slices": "Mg Mg Mg Mg H H O O O O O 0 7 - o o 0 7 o o o 0 7 o + o 0 10 o + o 0 10 o o o 0 10 + + o 1 10 o o + 1 10 + o + 1 10 + + + 1 6 o o o 1 6 o - o 1 6 + o o 2 8 - - o 2 8 o - o 2 8 o o o 2 7 - o o 2 7 - - o 2 7 o o o 3 6 - - o 3 6 o - o 3 6 o o o 3 9 - o o 3 9 - - o 3 9 o o o 4 9 o o o 5 8 o o o " + }, + { + "local_env": "Pmmm\nTl (1a) [O][Tl][O].[O].[O].[O].[O]\nCu (1c) [O][Cu]([O])([O])[O].[O].[O]\nO (1d) [Cu]O[Cu]\nO (1f) O1[Sr][Tl][Sr]1.[Tl].[Tl].[Tl]\nO (1g) [Cu]O[Cu]\nO (2q) [Sr][Cu]12[Sr]O[Tl]([Sr]1)[Sr]2\nSr (2t) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "CuO5Sr2Tl", + "cif_symmetrized": "data_Sr2TlCuO5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Sr2TlCuO5\n_chemical_formula_sum 'Sr2 Tl1 Cu1 O5'\n_cell_volume 127.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.5 0.5 0.29 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n O O3 2 0.0 0.0 0.23 1.0\n O O4 2 0.0 0.5 0.5 1.0\n O O5 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2TlCuO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.74\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2TlCuO5\n_chemical_formula_sum 'Sr2 Tl1 Cu1 O5'\n_cell_volume 127.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.29 1.0\n Sr Sr1 1 0.5 0.5 0.71 1.0\n Tl Tl2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.0 0.23 1.0\n O O5 1 0.0 0.0 0.77 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.5 0.5 0.0 1.0\n O O8 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 3.9\nTl 1 3.7 2 135\nCu 1 3.3 2 54 3 0\nO 3 2.1 4 0 1 0\nO 4 2.5 2 54 5 -180\nO 4 1.9 1 55 2 59\nO 1 2.6 3 45 5 180\nO 4 1.9 7 90 1 46", + "mbid": "mb-log-kvrh-08107", + "atom_sequences": "Sr Sr Tl Cu O O O O O", + "atom_sequences_plusplus": "Sr Sr Tl Cu O O O O O 3.75 3.74 9.12 90 90 90", + "crystal_text_llm": "3.7 3.7 9.1\n90 90 90\nSr\n0.50 0.50 0.29\nSr\n0.50 0.50 0.71\nTl\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nO\n0.00 0.00 0.23\nO\n0.00 0.00 0.77\nO\n0.00 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50", + "slices": "Sr Sr Tl Cu O O O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 6 o o o 0 6 + o o 0 8 o o o 0 8 o + o 0 7 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 + o o 1 8 o o o 1 8 o + o 1 7 o o + 2 5 o o - 2 4 o o o 2 7 o o o 2 7 o - o 2 7 - o o 2 7 - - o 3 8 - o o 3 8 o o o 3 6 o - o 3 6 o o o 3 4 o o o 3 5 o o o " + }, + { + "local_env": "P6/mmm\nNd (1a) [Nd@@]123[Nd]4567[Ru]89%10%11[Ru]%12%13%143[Ru]3%15%164[Ru]4%17%186[Ru]6%19%205[Ru]5%21%222[Ru]2%23%24%25[Nd]%26%27%281[Ru]145([Ru]43%27([Ru]3%12%26([Ru]9%23%28([B@@]%10%143)[B@]%11%25[Ru]7862[B@]%19%21%24)[B@@]%13%154)[B@@]%16%181)[B@@]%17%20%22\nB (2c) [Ru]12[Ru]3[Ru@@]45[Ru@@]62[Ru@@]21[Ru@@]34[B@]562\nRu (3g) [Ru]12B3[Ru]42B1[Ru]1234B3[Ru]42B1[Ru]34", + "composition": "B2NdRu3", + "cif_symmetrized": "data_NdB2Ru3\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural NdB2Ru3\n_chemical_formula_sum 'Nd1 B2 Ru3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n B B1 2 0.33 0.67 0.0 1.0\n Ru Ru2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NdB2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdB2Ru3\n_chemical_formula_sum 'Nd1 B2 Ru3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd5 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n Ru Ru2 1 0.5 0.0 0.5 1.0\n Ru Ru3 1 0.5 0.5 0.5 1.0\n Ru Ru4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Nd\nB 1 3.2\nB 2 3.2 1 60\nRu 3 2.2 1 69 2 132\nRu 2 2.2 3 43 4 42\nRu 2 2.2 5 78 1 72", + "mbid": "mb-log-kvrh-08111", + "atom_sequences": "Nd B B Ru Ru Ru", + "atom_sequences_plusplus": "Nd B B Ru Ru Ru 5.57 5.57 3.05 90 90 120", + "crystal_text_llm": "5.6 5.6 3.0\n90 90 119\nNd\n0.00 0.00 0.00\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.50\nRu\n0.00 0.50 0.50", + "slices": "Nd B B Ru Ru Ru 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o o o 0 1 - - o 0 1 o - o 0 1 o o o 0 5 o o - 0 5 o o o 0 5 o - - 0 5 o - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 0 o o + 1 5 o o - 1 5 o o o 1 4 o o - 1 4 o o o 1 3 o + - 1 3 o + o 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o o o 2 5 + o - 2 5 + o o " + }, + { + "local_env": "I-42m\nGe (1b) [Se][Ge]([Se])([Se])[Se]\nZn (2d) [Se][Zn]([Se])([Se])[Se]\nSe (4i) [Zn][Se][Ge].[Zn]", + "composition": "GeSe4Zn2", + "cif_symmetrized": "data_Zn2GeSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 10.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural Zn2GeSe4\n_chemical_formula_sum 'Zn4 Ge2 Se8'\n_cell_volume 358.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.5 0.25 1.0\n Ge Ge1 2 0.0 0.0 0.5 1.0\n Se Se2 8 0.25 0.25 0.12 1.0\n", + "cif_p1": "data_Zn2GeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.17\n_cell_length_b 10.59\n_cell_length_c 6.75\n_cell_angle_alpha 29.52\n_cell_angle_beta 52.76\n_cell_angle_gamma 39.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2GeSe4\n_chemical_formula_sum 'Zn2 Ge1 Se4'\n_cell_volume 179.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn5 1 0.0 0.0 1.0 1.0\n Zn Zn6 1 0.5 0.0 1.0 1.0\n Ge Ge0 1 0.25 0.5 1.0 1.0\n Se Se1 1 0.39 0.5 0.23 1.0\n Se Se2 1 0.11 0.0 0.26 1.0\n Se Se3 1 0.88 0.5 0.23 1.0\n Se Se4 1 0.62 1.0 0.27 1.0\n", + "zmatrix": "Zn\nZn 1 4.1\nGe 2 3.9 1 121\nSe 2 2.5 3 88 1 89\nSe 1 4.4 4 97 2 -133\nSe 4 4.1 3 64 2 -108\nSe 6 4.1 3 66 4 147", + "mbid": "mb-log-kvrh-08115", + "atom_sequences": "Zn Zn Ge Se Se Se Se", + "atom_sequences_plusplus": "Zn Zn Ge Se Se Se Se 8.17 10.59 6.75 29 52 39", + "crystal_text_llm": "8.2 10.6 6.7\n29 52 39\nZn\n0.00 0.00 1.00\nZn\n0.50 0.00 1.00\nGe\n0.25 0.50 1.00\nSe\n0.39 0.50 0.23\nSe\n0.11 0.00 0.26\nSe\n0.88 0.50 0.23\nSe\n0.62 1.00 0.27", + "slices": "Zn Zn Ge Se Se Se Se 0 6 - - + 0 3 o - + 0 5 - o o 0 4 o o + 1 4 o o + 1 5 o - + 1 6 o - + 1 3 o o o 2 5 - o + 2 6 o - + 2 4 o + o 2 3 o o + " + }, + { + "local_env": "Cmmm\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nLi (2f) [Li]Br.[Br].[Br].[Br].[Br].[Br]\nBr (2h) [Mn]Br.[Li].[Li].[Mn]\nBr (2i) [Mn]Br.[Li].[Li].[Li].[Li]", + "composition": "Br4Li2Mn", + "cif_symmetrized": "data_Li2MnBr4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.85\n_cell_length_b 11.17\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Li2MnBr4\n_chemical_formula_sum 'Li4 Mn2 Br8'\n_cell_volume 342.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.25 0.5 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.24 0.0 1.0\n Br Br3 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_Li2MnBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 6.83\n_cell_length_c 6.83\n_cell_angle_alpha 109.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnBr4\n_chemical_formula_sum 'Li2 Mn1 Br4'\n_cell_volume 171.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.5 0.76 0.76 1.0\n Br Br4 1 0.5 0.24 0.24 1.0\n Br Br5 1 0.0 0.76 0.24 1.0\n Br Br6 1 0.0 0.24 0.76 1.0\n", + "zmatrix": "Li\nLi 1 5.6\nMn 1 3.9 2 45\nBr 2 4.9 1 55 3 -135\nBr 3 2.7 1 45 2 -2\nBr 1 2.8 5 93 4 -45\nBr 2 2.8 4 56 5 -122", + "mbid": "mb-log-kvrh-08122", + "atom_sequences": "Li Li Mn Br Br Br Br", + "atom_sequences_plusplus": "Li Li Mn Br Br Br Br 3.9 6.83 6.83 109 90 90", + "crystal_text_llm": "3.9 6.8 6.8\n109 90 90\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.50\nMn\n0.00 0.00 0.00\nBr\n0.50 0.76 0.76\nBr\n0.50 0.24 0.24\nBr\n0.00 0.76 0.24\nBr\n0.00 0.24 0.76", + "slices": "Li Li Mn Br Br Br Br 0 6 o o - 0 6 + o - 0 5 o o o 0 5 + o o 0 4 o o o 0 3 o o - 1 5 o - o 1 5 + - o 1 6 o o o 1 6 + o o 1 3 o - o 1 4 o o o 2 3 - - - 2 3 o - - 2 4 - o o 2 4 o o o 2 5 o - o 2 6 o o - " + }, + { + "local_env": "P4/mmm\nN (1a) [N][N][N]\nRb (1d) [N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (2g) N#N", + "composition": "N3Rb", + "cif_symmetrized": "data_RbN3\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb1 N3'\n_cell_volume 85.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n N N1 2 0.0 0.0 0.21 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_RbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb1 N3'\n_cell_volume 85.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n N N1 1 0.21 0.0 0.0 1.0\n N N2 1 0.79 0.0 0.0 1.0\n N N3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Rb\nN 1 3.2\nN 1 3.2 2 61\nN 2 1.2 1 120 3 180", + "mbid": "mb-log-kvrh-08142", + "atom_sequences": "Rb N N N", + "atom_sequences_plusplus": "Rb N N N 5.61 3.91 3.91 90 90 90", + "crystal_text_llm": "5.6 3.9 3.9\n90 90 90\nRb\n0.50 0.50 0.50\nN\n0.21 0.00 0.00\nN\n0.79 0.00 0.00\nN\n0.00 0.00 0.00", + "slices": "Rb N N N 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 0 0 o + o 0 0 o o + 1 3 o o o 2 3 + o o " + }, + { + "local_env": "P2_1/c\nAg (4e) [Ag][P][Ag]12([P])[P][Ag]2P1[Ag]\nP (4e) [P]P1([P])([Ag])[Ag][Ag]1\nP (4e) [P][P]([Ag])([P])[P]", + "composition": "Ag4P8", + "cif_symmetrized": "data_AgP2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.26\n_cell_length_b 5.12\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural AgP2\n_chemical_formula_sum 'Ag4 P8'\n_cell_volume 232.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.14 0.55 0.4 1.0\n P P1 4 0.28 0.23 0.7 1.0\n P P2 4 0.41 0.59 0.08 1.0\n", + "cif_p1": "data_AgP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.26\n_cell_length_c 7.89\n_cell_angle_alpha 113.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgP2\n_chemical_formula_sum 'Ag4 P8'\n_cell_volume 232.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag8 1 0.05 0.76 0.9 1.0\n Ag Ag9 1 0.55 0.74 0.6 1.0\n Ag Ag10 1 0.95 0.24 0.1 1.0\n Ag Ag11 1 0.45 0.26 0.4 1.0\n P P0 1 0.41 0.67 0.08 1.0\n P P1 1 0.91 0.83 0.42 1.0\n P P2 1 0.59 0.33 0.92 1.0\n P P3 1 0.09 0.17 0.58 1.0\n P P4 1 0.77 0.42 0.7 1.0\n P P5 1 0.27 0.08 0.8 1.0\n P P6 1 0.23 0.58 0.3 1.0\n P P7 1 0.73 0.92 0.2 1.0\n", + "zmatrix": "Ag\nAg 1 3.5\nAg 2 4.5 1 140\nAg 2 2.8 3 51 1 0\nP 3 3.9 2 56 4 100\nP 2 2.5 5 61 3 62\nP 1 3.9 4 56 2 -100\nP 4 2.5 7 61 1 -62\nP 7 2.2 2 32 4 70\nP 8 2.2 7 38 9 149\nP 5 2.2 4 32 2 -70\nP 6 2.2 5 38 11 -149", + "mbid": "mb-log-kvrh-08154", + "atom_sequences": "Ag Ag Ag Ag P P P P P P P P", + "atom_sequences_plusplus": "Ag Ag Ag Ag P P P P P P P P 5.12 6.26 7.89 113 90 90", + "crystal_text_llm": "5.1 6.3 7.9\n113 90 90\nAg\n0.05 0.76 0.90\nAg\n0.55 0.74 0.60\nAg\n0.95 0.24 0.10\nAg\n0.45 0.26 0.40\nP\n0.41 0.67 0.08\nP\n0.91 0.83 0.42\nP\n0.59 0.33 0.92\nP\n0.09 0.17 0.58\nP\n0.77 0.42 0.70\nP\n0.27 0.08 0.80\nP\n0.23 0.58 0.30\nP\n0.73 0.92 0.20", + "slices": "Ag Ag Ag Ag P P P P P P P P 0 8 - o o 0 2 - + + 0 11 - o + 0 4 o o + 0 9 o + o 1 10 o o o 1 3 o o o 1 9 o + o 1 8 o o o 1 5 o o o 2 11 o - o 2 6 o o - 2 9 + o - 2 10 + o o 3 7 o o o 3 10 o o o 3 11 o - o 3 8 o o o 4 10 o o o 4 6 o o - 4 11 o o o 5 11 o o o 5 10 + o o 5 7 + + o 6 9 o o o 6 8 o o o 7 8 - o o 7 9 o o o " + }, + { + "local_env": "Pm-3m\nSn (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Sn]1\nMg (3c) [Sn]1[Mg][Mg][Mg][Mg][Sn][Mg][Sn][Mg]1.[Mg]1[Mg][Mg][Sn]1", + "composition": "Mg3Sn", + "cif_symmetrized": "data_Mg3Sn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mg3Sn\n_chemical_formula_sum 'Mg3 Sn1'\n_cell_volume 90.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.0 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Sn\n_chemical_formula_sum 'Mg3 Sn1'\n_cell_volume 90.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 60\nSn 1 3.2 2 60 3 -71", + "mbid": "mb-log-kvrh-08161", + "atom_sequences": "Mg Mg Mg Sn", + "atom_sequences_plusplus": "Mg Mg Mg Sn 4.49 4.49 4.49 90 90 90", + "crystal_text_llm": "4.5 4.5 4.5\n90 90 90\nMg\n0.50 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", + "slices": "Mg Mg Mg Sn 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "Cmmm\nMg (1a) Br[Mg]Br.[Br].[Br].[Br].[Br]\nLi (2f) [Li]Br.[Br].[Br].[Br].[Br].[Br]\nBr (2h) [Mg]Br.[Li].[Li].[Mg]\nBr (2i) [Mg]Br.[Li].[Li].[Li].[Li]", + "composition": "Br4Li2Mg", + "cif_symmetrized": "data_Li2MgBr4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 7.86\n_cell_length_b 11.14\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Li2MgBr4\n_chemical_formula_sum 'Li4 Mg2 Br8'\n_cell_volume 340.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.25 0.25 0.5 1.0\n Mg Mg1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.24 0.0 1.0\n Br Br3 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_Li2MgBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 109.58\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MgBr4\n_chemical_formula_sum 'Li2 Mg1 Br4'\n_cell_volume 170.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.5 0.24 0.24 1.0\n Br Br4 1 0.5 0.76 0.76 1.0\n Br Br5 1 0.0 0.24 0.76 1.0\n Br Br6 1 0.0 0.76 0.24 1.0\n", + "zmatrix": "Li\nLi 1 5.6\nMg 2 3.9 1 45\nBr 3 2.7 2 45 1 2\nBr 4 4.1 1 88 2 0\nBr 2 2.8 4 93 5 45\nBr 1 2.8 5 56 4 122", + "mbid": "mb-log-kvrh-08164", + "atom_sequences": "Li Li Mg Br Br Br Br", + "atom_sequences_plusplus": "Li Li Mg Br Br Br Br 3.89 6.82 6.82 109 90 90", + "crystal_text_llm": "3.9 6.8 6.8\n109 90 90\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.50\nMg\n0.00 0.00 0.00\nBr\n0.50 0.24 0.24\nBr\n0.50 0.76 0.76\nBr\n0.00 0.24 0.76\nBr\n0.00 0.76 0.24", + "slices": "Li Li Mg Br Br Br Br 0 5 o o - 0 5 + o - 0 6 o o o 0 6 + o o 0 3 o o o 0 4 o o - 1 6 o - o 1 6 + - o 1 5 o o o 1 5 + o o 1 4 o - o 1 3 o o o 2 4 - - - 2 4 o - - 2 3 - o o 2 3 o o o 2 6 o - o 2 5 o o - " + }, + { + "local_env": "P-3m1\nTe (1a) [Ge][Te][Ge].[Ge].[Ge].[Ge].[Ge]\nAs (2c) [Te][As]([Te])[Te].[Te].[Te].[Te]\nTe (2d) [As][Te][As].[As].[Te].[Te].[Te]\nTe (2d) [Ge][Te][Ge].[Ge].[As].[As].[As]\nGe (2d) [Te][Ge]([Te])([Te])[Te].[Te].[Te]", + "composition": "As2Ge2Te5", + "cif_symmetrized": "data_Ge2Te5As2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ge2Te5As2\n_chemical_formula_sum 'Ge2 Te5 As2'\n_cell_volume 254.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 2 0.33 0.67 0.11 1.0\n Te Te1 2 0.33 0.67 0.41 1.0\n Te Te2 2 0.33 0.67 0.79 1.0\n Te Te3 1 0.0 0.0 0.0 1.0\n As As4 2 0.0 0.0 0.32 1.0\n", + "cif_p1": "data_Ge2Te5As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2Te5As2\n_chemical_formula_sum 'Ge2 Te5 As2'\n_cell_volume 254.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.33 0.67 0.11 1.0\n Ge Ge1 1 0.67 0.33 0.89 1.0\n Te Te4 1 0.67 0.33 0.21 1.0\n Te Te5 1 0.33 0.67 0.41 1.0\n Te Te6 1 0.67 0.33 0.59 1.0\n Te Te7 1 0.0 0.0 0.0 1.0\n Te Te8 1 0.33 0.67 0.79 1.0\n As As2 1 0.0 0.0 0.32 1.0\n As As3 1 0.0 0.0 0.68 1.0\n", + "zmatrix": "Ge\nGe 1 13.6\nTe 1 3.0 2 44\nTe 3 4.2 1 91 2 0\nTe 4 3.9 2 22 3 0\nTe 1 3.0 3 91 4 -136\nTe 2 3.0 5 54 4 0\nAs 4 2.9 3 47 1 92\nAs 5 2.9 7 47 2 92", + "mbid": "mb-log-kvrh-08170", + "atom_sequences": "Ge Ge Te Te Te Te Te As As", + "atom_sequences_plusplus": "Ge Ge Te Te Te Te Te As As 4.16 4.16 16.97 90 90 120", + "crystal_text_llm": "4.2 4.2 17.0\n90 90 119\nGe\n0.33 0.67 0.11\nGe\n0.67 0.33 0.89\nTe\n0.67 0.33 0.21\nTe\n0.33 0.67 0.41\nTe\n0.67 0.33 0.59\nTe\n0.00 0.00 0.00\nTe\n0.33 0.67 0.79\nAs\n0.00 0.00 0.32\nAs\n0.00 0.00 0.68", + "slices": "Ge Ge Te Te Te Te Te As As 0 2 - o o 0 2 o o o 0 2 o + o 0 5 o + o 0 5 o o o 0 5 + + o 1 5 o o + 1 5 + o + 1 5 + + + 1 6 o o o 1 6 o - o 1 6 + o o 2 7 o o o 2 7 + o o 2 7 + + o 3 7 o + o 3 7 o o o 3 7 + + o 4 8 o o o 4 8 + o o 4 8 + + o 6 8 o + o 6 8 o o o 6 8 + + o " + }, + { + "local_env": "P4/mmm\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nO (1b) [Al]O[Al]\nCe (1d) [O][Ce]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (2f) [Al]O[Al]", + "composition": "AlCeO3", + "cif_symmetrized": "data_CeAlO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeAlO3\n_chemical_formula_sum 'Ce1 Al1 O3'\n_cell_volume 54.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CeAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAlO3\n_chemical_formula_sum 'Ce1 Al1 O3'\n_cell_volume 54.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ce\nAl 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", + "mbid": "mb-log-kvrh-08176", + "atom_sequences": "Ce Al O O O", + "atom_sequences_plusplus": "Ce Al O O O 3.78 3.78 3.8 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nCe\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50", + "slices": "Ce Al O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P6_3/mmc\nTl (2d) [Ca]1[Ca][Ca]1.[Ca][Tl]1[Ca][Ca]1.[Ca][Ca].[Ca][Ca].[Ca][Ca]\nCa (6h) [Ca]1[Tl]2[Ca][Tl]1[Ca]2.[Ca]1[Ca][Ca][Tl]1.[Ca]1[Ca][Ca][Tl]1", + "composition": "Ca6Tl2", + "cif_symmetrized": "data_Ca3Tl\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ca3Tl\n_chemical_formula_sum 'Ca6 Tl2'\n_cell_volume 267.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.17 0.35 0.25 1.0\n Tl Tl1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ca3Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Tl\n_chemical_formula_sum 'Ca6 Tl2'\n_cell_volume 267.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.17 0.35 0.25 1.0\n Ca Ca1 1 0.65 0.83 0.25 1.0\n Ca Ca2 1 0.17 0.83 0.25 1.0\n Ca Ca3 1 0.83 0.65 0.75 1.0\n Ca Ca4 1 0.35 0.17 0.75 1.0\n Ca Ca5 1 0.83 0.17 0.75 1.0\n Tl Tl6 1 0.33 0.67 0.75 1.0\n Tl Tl7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ca\nCa 1 3.5\nCa 1 3.5 2 60\nCa 2 3.6 1 90 3 128\nCa 4 3.5 1 46 2 180\nCa 4 3.5 5 60 2 -128\nTl 1 3.5 2 60 3 -70\nTl 4 3.5 5 60 6 70", + "mbid": "mb-log-kvrh-08180", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Tl Tl", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Tl Tl 7.37 7.37 5.68 90 90 120", + "crystal_text_llm": "7.4 7.4 5.7\n90 90 120\nCa\n0.17 0.35 0.25\nCa\n0.65 0.83 0.25\nCa\n0.17 0.83 0.25\nCa\n0.83 0.65 0.75\nCa\n0.35 0.17 0.75\nCa\n0.83 0.17 0.75\nTl\n0.33 0.67 0.75\nTl\n0.67 0.33 0.25", + "slices": "Ca Ca Ca Ca Ca Ca Tl Tl 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P2_1/c\nSi (4e) [Ca]1[Si]2[Ca][Pt@@]34[Ca][Pt]1[Si]13([Ca]2)[Ca][Pt]41\nPt (4e) [Ca][Si][Pt]12([Si][Ca]1)[Ca][Si]2[Ca]\nCa (4e) [Pt][Si][Pt]1[Ca][Pt][Si]1[Ca][Pt]1[Si][Pt]1.[Si][Pt][Si]", + "composition": "Ca4Pt4Si4", + "cif_symmetrized": "data_CaSiPt\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.95\n_cell_length_b 5.89\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 241.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.2 0.13 0.89 1.0\n Si Si1 4 0.23 0.62 0.05 1.0\n Pt Pt2 4 0.38 0.61 0.81 1.0\n", + "cif_p1": "data_CaSiPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.95\n_cell_length_c 7.29\n_cell_angle_alpha 109.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 241.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.13 0.32 0.11 1.0\n Ca Ca5 1 0.37 0.82 0.61 1.0\n Ca Ca6 1 0.87 0.68 0.89 1.0\n Ca Ca7 1 0.63 0.18 0.39 1.0\n Si Si0 1 0.62 0.18 0.95 1.0\n Si Si1 1 0.38 0.82 0.05 1.0\n Si Si2 1 0.12 0.32 0.55 1.0\n Si Si3 1 0.88 0.68 0.45 1.0\n Pt Pt8 1 0.61 0.57 0.19 1.0\n Pt Pt9 1 0.39 0.43 0.81 1.0\n Pt Pt10 1 0.89 0.07 0.69 1.0\n Pt Pt11 1 0.11 0.93 0.31 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 2 3.8 1 121\nCa 1 3.8 2 59 3 0\nSi 3 3.5 4 64 2 113\nSi 1 3.5 2 64 4 -113\nSi 1 3.2 2 50 4 68\nSi 3 3.2 4 50 2 -68\nPt 8 2.4 6 26 4 24\nPt 7 2.4 5 26 2 -24\nPt 5 2.4 4 46 3 -84\nPt 6 2.4 2 46 1 84", + "mbid": "mb-log-kvrh-08181", + "atom_sequences": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt", + "atom_sequences_plusplus": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 5.89 5.95 7.29 109 90 90", + "crystal_text_llm": "5.9 5.9 7.3\n109 90 90\nCa\n0.13 0.32 0.11\nCa\n0.37 0.82 0.61\nCa\n0.87 0.68 0.89\nCa\n0.63 0.18 0.39\nSi\n0.62 0.18 0.95\nSi\n0.38 0.82 0.05\nSi\n0.12 0.32 0.55\nSi\n0.88 0.68 0.45\nPt\n0.61 0.57 0.19\nPt\n0.39 0.43 0.81\nPt\n0.89 0.07 0.69\nPt\n0.11 0.93 0.31", + "slices": "Ca Ca Ca Ca Si Si Si Si Pt Pt Pt Pt 0 10 - o - 0 4 - o - 0 4 o o - 0 11 o - o 0 11 o o o 0 2 - o - 0 6 o o o 0 8 - o o 0 8 o o o 0 7 - o o 0 5 o - o 0 5 o o o 0 9 o o - 1 7 - o o 1 7 o o o 1 6 o o o 1 6 o + o 1 11 o o o 1 10 - + o 1 10 o + o 1 8 o o o 1 9 o o o 1 9 o + o 1 3 o + o 1 4 o + o 1 5 o o + 2 9 o o o 2 9 + o o 2 8 o o + 2 4 o o o 2 4 o + o 2 5 o o + 2 5 + o + 2 6 + o o 2 10 o o o 2 10 o + o 2 7 o o o 2 11 + o + 3 4 o o - 3 11 o - o 3 11 + - o 3 8 o - o 3 8 o o o 3 5 o - o 3 9 o o o 3 6 o o o 3 6 + o o 3 10 o o o 3 7 o - o 3 7 o o o 4 5 o - + 4 9 o o o 4 8 o o + 4 10 o o o 5 11 o o o 5 9 o o - 5 8 o o o 6 11 o - o 6 10 - o o 6 7 - o o 6 9 o o o 7 8 o o o 7 11 + o o 7 10 o + o " + }, + { + "local_env": "Imm2\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nSn (1b) [Te][Sn]([Te])([Te])[Te]\nTe (2d) [Cu][Te][Cu].[Cu].[Sn]\nCu (2d) [Te][Cu]([Te])([Te])[Te]", + "composition": "Cu2SnTe3", + "cif_symmetrized": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 4.41\n_cell_length_b 13.09\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu4 Sn2 Te6'\n_cell_volume 353.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.17 0.74 1.0\n Sn Sn1 2 0.0 0.5 0.77 1.0\n Te Te2 4 0.0 0.32 0.02 1.0\n Te Te3 2 0.0 0.0 0.96 1.0\n", + "cif_p1": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 6.11\n_cell_length_c 7.55\n_cell_angle_alpha 113.87\n_cell_angle_beta 106.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu2 Sn1 Te3'\n_cell_volume 176.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.83 0.57 0.66 1.0\n Cu Cu1 1 0.17 0.91 0.34 1.0\n Sn Sn2 1 0.5 0.27 0.0 1.0\n Te Te3 1 0.68 0.7 0.36 1.0\n Te Te4 1 0.32 0.34 0.64 1.0\n Te Te5 1 0.0 0.96 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 4.3\nSn 2 4.3 1 60\nTe 2 2.6 1 34 3 -42\nTe 1 2.6 4 108 2 49\nTe 2 2.6 4 108 3 -56", + "mbid": "mb-log-kvrh-08184", + "atom_sequences": "Cu Cu Sn Te Te Te", + "atom_sequences_plusplus": "Cu Cu Sn Te Te Te 4.41 6.11 7.55 113 106 90", + "crystal_text_llm": "4.4 6.1 7.6\n113 106 90\nCu\n0.83 0.57 0.66\nCu\n0.17 0.91 0.34\nSn\n0.50 0.27 0.00\nTe\n0.68 0.70 0.36\nTe\n0.32 0.34 0.64\nTe\n0.00 0.96 0.00", + "slices": "Cu Cu Sn Te Te Te 0 4 o o o 0 4 + o o 0 3 o o o 0 5 + o + 1 3 - o o 1 3 o o o 1 5 o o o 1 4 o + o 2 5 o - o 2 5 + - o 2 4 o o - 2 3 o o o " + }, + { + "local_env": "P1\nCu (1a) Cl[Cu](Cl)(Cl)(Cl)(Cl)Cl\nCl (1a) Cl[Cu].[Cu]\nCl (1a) Cl[Cu].[Cu]\nCl (1a) Cl[Cu].[Cu].[Tl].[Tl]\nTl (1a) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]", + "composition": "Cl3CuTl", + "cif_symmetrized": "data_TlCuCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TlCuCl3\n_chemical_formula_sum 'Tl1 Cu1 Cl3'\n_cell_volume 115.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TlCuCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.87\n_cell_angle_alpha 90.06\n_cell_angle_beta 90.05\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuCl3\n_chemical_formula_sum 'Tl1 Cu1 Cl3'\n_cell_volume 115.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.01 0.0 1.0\n Cu Cu1 1 0.5 0.51 0.5 1.0\n Cl Cl2 1 0.0 0.51 0.5 1.0\n Cl Cl3 1 0.5 0.01 0.5 1.0\n Cl Cl4 1 0.5 0.51 0.0 1.0\n", + "zmatrix": "Tl\nCu 1 4.2\nCl 2 2.4 1 55\nCl 2 2.4 1 54 3 120\nCl 2 2.4 4 90 3 -90", + "mbid": "mb-log-kvrh-08198", + "atom_sequences": "Tl Cu Cl Cl Cl", + "atom_sequences_plusplus": "Tl Cu Cl Cl Cl 4.86 4.86 4.87 90 90 89", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 89\nTl\n0.00 0.01 0.00\nCu\n0.50 0.51 0.50\nCl\n0.00 0.51 0.50\nCl\n0.50 0.01 0.50\nCl\n0.50 0.51 0.00", + "slices": "Tl Cu Cl Cl Cl 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Li]F.[F].[F].[F].[F].[F]\nAg (2d) [Ag]12[Ag]3[Ag]4562[Ag]1[Ag]5[Ag]6[Ag]34.[F].[F].[F].[F].[F].[F]\nF (4f) [Ag]1[Ag][Ag]1.[Li]F.[Li].[Li]", + "composition": "Ag2F4Li2", + "cif_symmetrized": "data_LiAgF2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiAgF2\n_chemical_formula_sum 'Li2 Ag2 F4'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Ag Ag1 2 0.33 0.67 0.75 1.0\n F F2 4 0.33 0.67 0.1 1.0\n", + "cif_p1": "data_LiAgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAgF2\n_chemical_formula_sum 'Li2 Ag2 F4'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 1.0 0.0 0.5 1.0\n Ag Ag2 1 0.67 0.67 0.25 1.0\n Ag Ag3 1 0.33 0.33 0.75 1.0\n F F4 1 0.33 0.33 0.1 1.0\n F F5 1 0.67 0.67 0.6 1.0\n F F6 1 0.67 0.67 0.9 1.0\n F F7 1 0.33 0.33 0.4 1.0\n", + "zmatrix": "Li\nLi 1 6.6\nAg 2 3.4 1 41\nAg 2 3.4 3 127 1 -101\nF 1 2.1 3 7 2 -151\nF 2 2.1 4 47 3 49\nF 4 2.5 6 91 2 133\nF 2 2.1 3 47 6 83", + "mbid": "mb-log-kvrh-08200", + "atom_sequences": "Li Li Ag Ag F F F F", + "atom_sequences_plusplus": "Li Li Ag Ag F F F F 3.04 3.04 11.6 90 90 60", + "crystal_text_llm": "3.0 3.0 11.6\n90 90 59\nLi\n0.00 0.00 0.00\nLi\n1.00 0.00 0.50\nAg\n0.67 0.67 0.25\nAg\n0.33 0.33 0.75\nF\n0.33 0.33 0.10\nF\n0.67 0.67 0.60\nF\n0.67 0.67 0.90\nF\n0.33 0.33 0.40", + "slices": "Li Li Ag Ag F F F F 0 6 - - - 0 6 - o - 0 6 o - - 0 4 o - o 0 4 - o o 0 4 o o o 1 5 o - o 1 5 + - o 1 5 o o o 1 7 o o o 1 7 + - o 1 7 + o o 2 4 o o o 2 4 + o o 2 4 o + o 2 7 o o o 2 7 + o o 2 7 o + o 2 2 o + o 2 2 + - o 2 2 + o o 3 5 o - o 3 5 - o o 3 5 o o o 3 6 o - o 3 6 - o o 3 6 o o o 3 3 o + o 3 3 + - o 3 3 + o o " + }, + { + "local_env": "C2/m\nO (1d) [Si]O[Si]\nYb (2g) [O][Yb]([O])([O])([O])([O])[O]\nO (2i) O=[Si]\nSi (2i) [O][Si]([O])([O])[O]\nO (4j) O=[Si]", + "composition": "O7Si2Yb2", + "cif_symmetrized": "data_Yb2Si2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.86\n_cell_length_b 9.29\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 102.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Yb2Si2O7\n_chemical_formula_sum 'Yb4 Si4 O14'\n_cell_volume 306.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.0 0.31 0.0 1.0\n Si Si1 4 0.22 0.0 0.4 1.0\n O O2 8 0.24 0.14 0.21 1.0\n O O3 4 0.13 0.5 0.3 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Yb2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 107.13\n_cell_angle_beta 97.23\n_cell_angle_gamma 97.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2Si2O7\n_chemical_formula_sum 'Yb2 Si2 O7'\n_cell_volume 153.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb9 1 0.0 0.3 0.7 1.0\n Yb Yb10 1 0.0 0.68 0.32 1.0\n Si Si7 1 0.4 0.21 0.22 1.0\n Si Si8 1 0.6 0.78 0.79 1.0\n O O0 1 0.21 0.37 0.09 1.0\n O O1 1 0.79 0.91 0.63 1.0\n O O2 1 0.21 0.08 0.38 1.0\n O O3 1 0.79 0.62 0.92 1.0\n O O4 1 0.5 0.99 0.01 1.0\n O O5 1 0.3 0.62 0.63 1.0\n O O6 1 0.7 0.37 0.38 1.0\n", + "zmatrix": "Yb\nYb 1 3.5\nSi 2 3.5 1 60\nSi 2 3.6 1 61 3 -76\nO 3 1.6 2 34 1 146\nO 4 1.6 2 88 3 89\nO 3 1.6 1 34 5 -128\nO 4 1.6 6 110 1 112\nO 2 3.8 6 61 5 -79\nO 4 1.6 1 29 2 -8\nO 3 1.6 5 113 7 -127", + "mbid": "mb-log-kvrh-08202", + "atom_sequences": "Yb Yb Si Si O O O O O O O", + "atom_sequences_plusplus": "Yb Yb Si Si O O O O O O O 4.91 5.78 5.78 107 97 97", + "crystal_text_llm": "4.9 5.8 5.8\n107 97 97\nYb\n0.00 0.30 0.70\nYb\n0.00 0.68 0.32\nSi\n0.40 0.21 0.22\nSi\n0.60 0.78 0.79\nO\n0.21 0.37 0.09\nO\n0.79 0.91 0.63\nO\n0.21 0.08 0.38\nO\n0.79 0.62 0.92\nO\n0.50 0.99 0.01\nO\n0.30 0.62 0.63\nO\n0.70 0.37 0.38", + "slices": "Yb Yb Si Si O O O O O O O 0 5 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 4 o o + 1 7 - o - 1 10 - o o 1 5 - o o 1 4 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 4 o o o 2 8 o - o 2 10 o o o 3 9 o o o 3 8 o o + 3 7 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nNd (2a) [Tl]12[Nd]345[Tl]6[Nd@]72[Tl]2[Nd@@]81[Nd@@]14[Nd@]45[Nd@]57[Nd@]76[Tl]3[Nd@@]31[Tl]8[Nd]245[Tl]73\nTl (2c) [Nd]12[Nd@]34[Nd]567[Nd@]82[Nd]29%10[Nd@]%111[Nd]13([Nd@]45[Nd]([Nd@@]2%111)[Nd@@]689)[Tl]7%10\nNd (2d) [Nd]1[Tl]2[Nd]3[Nd]4[Tl]5[Nd]1[Nd]125([Tl]34)[Tl]2[Nd]3[Tl]1[Nd]23", + "composition": "Nd4Tl2", + "cif_symmetrized": "data_Nd2Tl\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Nd2Tl\n_chemical_formula_sum 'Nd4 Tl2'\n_cell_volume 188.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Nd Nd1 2 0.33 0.67 0.75 1.0\n Tl Tl2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Nd2Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2Tl\n_chemical_formula_sum 'Nd4 Tl2'\n_cell_volume 188.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Nd Nd1 1 0.0 0.0 0.5 1.0\n Nd Nd2 1 0.33 0.67 0.75 1.0\n Nd Nd3 1 0.67 0.33 0.25 1.0\n Tl Tl4 1 0.33 0.67 0.25 1.0\n Tl Tl5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Nd\nNd 1 3.5\nNd 2 3.7 1 118\nNd 2 3.7 1 62 3 -60\nTl 4 3.2 3 47 2 90\nTl 3 3.2 4 47 2 90", + "mbid": "mb-log-kvrh-08203", + "atom_sequences": "Nd Nd Nd Nd Tl Tl", + "atom_sequences_plusplus": "Nd Nd Nd Nd Tl Tl 5.59 5.59 6.97 90 90 120", + "crystal_text_llm": "5.6 5.6 7.0\n90 90 120\nNd\n0.00 0.00 0.00\nNd\n0.00 0.00 0.50\nNd\n0.33 0.67 0.75\nNd\n0.67 0.33 0.25\nTl\n0.33 0.67 0.25\nTl\n0.67 0.33 0.75", + "slices": "Nd Nd Nd Nd Tl Tl 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o - 3 5 o o o " + }, + { + "local_env": "I4_1/amd\nTb (2a) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nLi (2b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (4e) [Li][Se][Tb].[Tb][Tb].[Li].[Li]", + "composition": "Li2Se4Tb2", + "cif_symmetrized": "data_LiTbSe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 11.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li4 Tb4 Se8'\n_cell_volume 378.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Tb Tb1 4 0.0 0.0 0.0 1.0\n Se Se2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.09\n_cell_length_b 10.73\n_cell_length_c 7.06\n_cell_angle_alpha 29.15\n_cell_angle_beta 55.05\n_cell_angle_gamma 41.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li2 Tb2 Se4'\n_cell_volume 189.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Tb Tb6 1 1.0 0.0 0.0 1.0\n Tb Tb7 1 0.75 0.5 0.0 1.0\n Se Se2 1 0.25 1.0 0.5 1.0\n Se Se3 1 1.0 0.5 0.5 1.0\n Se Se4 1 0.75 0.0 0.5 1.0\n Se Se5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.1\nTb 1 4.0 2 60\nTb 2 4.0 3 60 1 180\nSe 4 6.5 2 108 3 -164\nSe 5 4.1 4 50 2 162\nSe 2 2.9 4 45 3 54\nSe 4 2.9 6 54 7 60", + "mbid": "mb-log-kvrh-08215", + "atom_sequences": "Li Li Tb Tb Se Se Se Se", + "atom_sequences_plusplus": "Li Li Tb Tb Se Se Se Se 8.09 10.73 7.06 29 55 41", + "crystal_text_llm": "8.1 10.7 7.1\n29 55 41\nLi\n0.50 0.00 0.00\nLi\n0.25 0.50 0.00\nTb\n1.00 0.00 0.00\nTb\n0.75 0.50 0.00\nSe\n0.25 1.00 0.50\nSe\n1.00 0.50 0.50\nSe\n0.75 0.00 0.50\nSe\n0.50 0.50 0.50", + "slices": "Li Li Tb Tb Se Se Se Se 0 7 o - o 0 7 o o - 0 4 o - o 0 5 - o - 0 5 o - o 0 6 o o - 1 4 o - o 1 4 o o - 1 5 - o o 1 6 - + - 1 6 o o o 1 7 o o - 2 5 o - o 2 5 o o - 2 7 o o - 2 7 + - o 2 6 o o o 2 4 + - - 3 6 o o o 3 6 o + - 3 4 o o - 3 4 + - o 3 7 o o o 3 5 o o - " + }, + { + "local_env": "Immm\nMo (1b) B1=BB2[Mo]345(B1[B]B23)B1B=BB5B4[B]1\nCo (2i) [B]B1[B][Co]231([B])[B]B3[B]2\nB (2i) [Co]12[Mo]3[Co]4[Co]562[Co]2[B@]71[Mo]132[Co@]26[B@]57[B@]412\nB (2j) [Mo]12[Mo@@]34[Co]562[B@]27[Mo]891[Mo]1%103[B@@]48[B@@]57[B@]6%10[Co@]291", + "composition": "B4Co2Mo", + "cif_symmetrized": "data_Co2B4Mo\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.03\n_cell_length_b 3.07\n_cell_length_c 12.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Co2B4Mo\n_chemical_formula_sum 'Co4 B8 Mo2'\n_cell_volume 115.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.0 0.0 0.19 1.0\n B B1 4 0.0 0.0 0.35 1.0\n B B2 4 0.0 0.5 0.08 1.0\n Mo Mo3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Co2B4Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.07\n_cell_length_c 6.59\n_cell_angle_alpha 103.47\n_cell_angle_beta 103.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2B4Mo\n_chemical_formula_sum 'Co2 B4 Mo1'\n_cell_volume 57.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.81 0.81 0.63 1.0\n Co Co5 1 0.19 0.19 0.37 1.0\n B B0 1 0.92 0.42 0.85 1.0\n B B1 1 0.08 0.58 0.15 1.0\n B B2 1 0.35 0.35 0.7 1.0\n B B3 1 0.65 0.65 0.3 1.0\n Mo Mo6 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Co\nCo 1 2.7\nB 1 2.1 2 88\nB 2 2.1 1 88 3 180\nB 3 1.8 2 31 1 112\nB 4 1.8 1 31 2 -112\nMo 4 2.4 6 71 2 -83", + "mbid": "mb-log-kvrh-08221", + "atom_sequences": "Co Co B B B B Mo", + "atom_sequences_plusplus": "Co Co B B B B Mo 3.03 3.07 6.59 103 103 90", + "crystal_text_llm": "3.0 3.1 6.6\n103 103 90\nCo\n0.81 0.81 0.63\nCo\n0.19 0.19 0.37\nB\n0.92 0.42 0.85\nB\n0.08 0.58 0.15\nB\n0.35 0.35 0.70\nB\n0.65 0.65 0.30\nMo\n0.50 0.00 0.00", + "slices": "Co Co B B B B Mo 0 5 o o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o + o 0 6 + + + 0 6 o + + 1 3 o - o 1 3 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 4 o o o 1 6 o o o 1 6 - o o 2 4 o o o 2 4 + o o 2 3 + o + 2 6 + + + 2 6 + o + 2 6 o + + 2 6 o o + 3 5 - o o 3 5 o o o 3 6 o + o 3 6 o o o 3 6 - + o 3 6 - o o 4 6 o + + 4 6 o o + 5 6 o + o 5 6 o o o " + }, + { + "local_env": "P-4m2\nGa (1a) [N][Ga]([N])[N].[N]\nAl (1c) [N][Al]([N])([N])[N]\nN (2g) [Al][N]([Ga])([Ga])[Al]", + "composition": "AlGaN2", + "cif_symmetrized": "data_AlGaN2\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 44.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 2 0.0 0.5 0.26 1.0\n", + "cif_p1": "data_AlGaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 44.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 1 0.0 0.5 0.26 1.0\n N N3 1 0.5 0.0 0.74 1.0\n", + "zmatrix": "Al\nGa 1 3.2\nN 1 1.9 2 36\nN 1 1.9 3 108 2 -61", + "mbid": "mb-log-kvrh-08225", + "atom_sequences": "Al Ga N N", + "atom_sequences_plusplus": "Al Ga N N 3.16 3.16 4.47 90 90 90", + "crystal_text_llm": "3.2 3.2 4.5\n90 90 90\nAl\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.00 0.50 0.26\nN\n0.50 0.00 0.74", + "slices": "Al Ga N N 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 1 3 - o - 1 3 o o - 1 2 o - o 1 2 o o o " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [Hf]1234[Hf]567[Cr]89%102[Hf]2%111[Cr]1%12%133[Cr]3%1445[Hf]456[Cr]6%1578[Cr]789%11[Hf]921[Cr]%13%144([Cr]%10%12367)[Hf]5%1589\nHf (4f) [Cr]12345[Cr]6789[Cr]%10%11%121[Hf]1%13%142[Cr]2%15%165[Hf]5%1736[Cr]36%189[Hf]47%102[Cr]24%121[Hf]18%113[Cr]374[Cr]4%132[Cr]2%14%15[Cr]8%16%17[Cr]956[Cr]%1813[Hf]74289\nCr (6h) [Cr]12345[Cr]6789[Cr]%10%11%122[Cr]2%13%141[Cr]136%10[Hf]367[Cr]7%10%155[Cr]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Cr8Hf4", + "cif_symmetrized": "data_HfCr2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfCr2\n_chemical_formula_sum 'Hf4 Cr8'\n_cell_volume 178.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.06 1.0\n Cr Cr1 6 0.17 0.34 0.75 1.0\n Cr Cr2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfCr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCr2\n_chemical_formula_sum 'Hf4 Cr8'\n_cell_volume 178.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.56 1.0\n Hf Hf1 1 0.33 0.67 0.44 1.0\n Hf Hf2 1 0.33 0.67 0.06 1.0\n Hf Hf3 1 0.67 0.33 0.94 1.0\n Cr Cr4 1 0.0 0.0 0.5 1.0\n Cr Cr5 1 0.0 0.0 0.0 1.0\n Cr Cr6 1 0.17 0.34 0.75 1.0\n Cr Cr7 1 0.17 0.83 0.75 1.0\n Cr Cr8 1 0.66 0.83 0.75 1.0\n Cr Cr9 1 0.83 0.66 0.25 1.0\n Cr Cr10 1 0.83 0.17 0.25 1.0\n Cr Cr11 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.1\nHf 2 3.1 1 109\nHf 1 3.1 2 109 3 180\nCr 2 2.9 1 59 3 90\nCr 3 2.9 5 60 2 -180\nCr 5 2.5 2 63 1 74\nCr 7 2.5 2 65 5 -146\nCr 7 2.5 8 60 2 74\nCr 1 2.9 2 59 3 30\nCr 10 2.5 1 65 5 -93\nCr 10 2.5 11 60 5 -29", + "mbid": "mb-log-kvrh-08229", + "atom_sequences": "Hf Hf Hf Hf Cr Cr Cr Cr Cr Cr Cr Cr", + "atom_sequences_plusplus": "Hf Hf Hf Hf Cr Cr Cr Cr Cr Cr Cr Cr 5.04 5.04 8.1 90 90 120", + "crystal_text_llm": "5.0 5.0 8.1\n90 90 120\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.44\nHf\n0.33 0.67 0.06\nHf\n0.67 0.33 0.94\nCr\n0.00 0.00 0.50\nCr\n0.00 0.00 0.00\nCr\n0.17 0.34 0.75\nCr\n0.17 0.83 0.75\nCr\n0.66 0.83 0.75\nCr\n0.83 0.66 0.25\nCr\n0.83 0.17 0.25\nCr\n0.34 0.17 0.25", + "slices": "Hf Hf Hf Hf Cr Cr Cr Cr Cr Cr Cr Cr 0 11 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 7 o - o 0 7 + o o 0 9 o o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 11 o + o 1 11 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 7 o o o 1 6 o o o 1 2 o o o 1 8 o o o 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 7 o o - 2 11 o + o 2 11 o o o 2 6 o o - 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 9 o o + 3 10 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P-31m\nPd (1a) [O][Pd]([O])([O])([O])([O])[O]\nAs (2d) [O][As]([O])[O].[O].[O].[O]\nO (6k) [As]O[As].[Pd]", + "composition": "As2O6Pd", + "cif_symmetrized": "data_As2PdO6\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural As2PdO6\n_chemical_formula_sum 'As2 Pd1 O6'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 2 0.33 0.67 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.37 0.28 1.0\n", + "cif_p1": "data_As2PdO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2PdO6\n_chemical_formula_sum 'As2 Pd1 O6'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As6 1 0.33 0.67 0.5 1.0\n As As7 1 0.67 0.33 0.5 1.0\n Pd Pd8 1 0.0 0.0 0.0 1.0\n O O0 1 0.37 0.37 0.72 1.0\n O O1 1 0.63 0.0 0.72 1.0\n O O2 1 0.0 0.63 0.72 1.0\n O O3 1 0.37 0.0 0.28 1.0\n O O4 1 0.0 0.37 0.28 1.0\n O O5 1 0.63 0.63 0.28 1.0\n", + "zmatrix": "As\nAs 1 2.8\nPd 1 3.7 2 67\nO 1 1.9 2 40 3 103\nO 2 1.9 4 92 1 -172\nO 1 1.9 4 92 2 172\nO 2 1.9 3 29 5 30\nO 1 1.9 3 29 6 -30\nO 2 1.9 1 40 4 -180", + "mbid": "mb-log-kvrh-08236", + "atom_sequences": "As As Pd O O O O O O", + "atom_sequences_plusplus": "As As Pd O O O O O O 4.93 4.93 4.74 90 90 120", + "crystal_text_llm": "4.9 4.9 4.7\n90 90 119\nAs\n0.33 0.67 0.50\nAs\n0.67 0.33 0.50\nPd\n0.00 0.00 0.00\nO\n0.37 0.37 0.72\nO\n0.63 0.00 0.72\nO\n0.00 0.63 0.72\nO\n0.37 0.00 0.28\nO\n0.00 0.37 0.28\nO\n0.63 0.63 0.28", + "slices": "As As Pd O O O O O O 0 7 o o o 0 5 o o o 0 6 o + o 0 8 o o o 0 3 o o o 0 4 o + o 1 6 o o o 1 8 o o o 1 3 o o o 1 4 o o o 1 7 + o o 1 5 + o o 2 8 - - o 2 4 - o - 2 7 o o o 2 5 o - - 2 3 o o - 2 6 o o o " + }, + { + "local_env": "P-62m\nNi (1b) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]35[Zr]4568[Ni]7912[Zr]%12%1335[Zr]%10%114\nAl (2c) [Al]12[Zr]345[Zr]67[Zr]892[Al]2%10%115[Zr]5%121[Zr]13[Zr]462[Al]2[Zr]%10%121[Zr]85[Zr]79%112\nZr (3f) [Zr]12345[Ni@]67[Zr@]89[Zr]%10%113[Zr]3%122[Al]24%10[Zr@@]79[Zr@@]42[Ni@]21[Zr@@]%124[Zr@]12[Al]5%113[Zr@]681\nZr (3g) [Zr]1234[Zr]567[Zr]891[Al@]13[Zr@@]32[Al@]45[Zr]2451[Ni]178[Zr]786[Zr]691[Zr]198[Zr]32([Al@]471)[Al@@]569", + "composition": "Al2NiZr6", + "cif_symmetrized": "data_Zr6Al2Ni\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural Zr6Al2Ni\n_chemical_formula_sum 'Zr6 Al2 Ni1'\n_cell_volume 183.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.25 0.0 1.0\n Zr Zr1 3 0.0 0.6 0.5 1.0\n Al Al2 2 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zr6Al2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Al2Ni\n_chemical_formula_sum 'Zr6 Al2 Ni1'\n_cell_volume 183.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.25 0.0 0.0 1.0\n Zr Zr4 1 0.75 0.75 0.0 1.0\n Zr Zr5 1 0.0 0.25 0.0 1.0\n Zr Zr6 1 0.6 0.0 0.5 1.0\n Zr Zr7 1 0.4 0.4 0.5 1.0\n Zr Zr8 1 0.0 0.6 0.5 1.0\n Al Al0 1 0.67 0.33 0.0 1.0\n Al Al1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 5.2\nZr 1 3.5 2 70\nZr 1 3.2 2 81 3 -148\nZr 2 3.2 3 37 1 -61\nZr 3 3.2 5 81 2 -88\nAl 5 2.9 4 45 1 -83\nAl 6 2.9 5 45 2 22\nNi 1 2.6 3 48 5 84", + "mbid": "mb-log-kvrh-08237", + "atom_sequences": "Zr Zr Zr Zr Zr Zr Al Al Ni", + "atom_sequences_plusplus": "Zr Zr Zr Zr Zr Zr Al Al Ni 7.95 7.95 3.36 90 90 120", + "crystal_text_llm": "8.0 8.0 3.4\n90 90 119\nZr\n0.25 0.00 0.00\nZr\n0.75 0.75 0.00\nZr\n0.00 0.25 0.00\nZr\n0.60 0.00 0.50\nZr\n0.40 0.40 0.50\nZr\n0.00 0.60 0.50\nAl\n0.67 0.33 0.00\nAl\n0.33 0.67 0.00\nNi\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Zr Zr Zr Al Al Ni 0 5 o - - 0 5 o - o 0 1 - - o 0 8 o o - 0 8 o o o 0 4 o o - 0 4 o o o 0 2 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 6 o o o 1 4 o o - 1 4 o o o 1 7 o o o 1 3 o + - 1 3 o + o 1 5 + o - 1 5 + o o 1 6 o o o 1 8 + + - 1 8 + + o 1 1 o o + 1 2 + + o 2 3 - o - 2 3 - o o 2 5 o o - 2 5 o o o 2 6 - o o 2 8 o o - 2 8 o o o 2 4 o o - 2 4 o o o 2 2 o o + 2 7 o o o 3 7 o - o 3 7 o - + 3 6 o o o 3 6 o o + 3 3 o o + 3 8 + o o 4 8 o o o 4 7 o o o 4 7 o o + 4 6 o o o 4 6 o o + 4 4 o o + 5 6 - o o 5 6 - o + 5 8 o + o 5 7 o o o 5 7 o o + 5 5 o o + 6 6 o o + 7 7 o o + " + }, + { + "local_env": "P6_3/mmc\nMg (2b) [Mg]1[Mg][Ir]21[Mg][Mg]2.[Ir][Mg][Ir]1[Mg][Mg]1\nIr (2c) [Mg][Mg][Mg][Ir]1([Mg])([Mg][Mg][Mg])[Mg][Mg][Mg][Mg]1\nMg (4f) [Mg][Mg][Ir]12[Mg][Ir]3[Mg][Ir]([Mg]2)[Mg][Ir]([Mg]1)[Mg]3", + "composition": "Ir2Mg6", + "cif_symmetrized": "data_Mg3Ir\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg3Ir\n_chemical_formula_sum 'Mg6 Ir2'\n_cell_volume 150.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.58 1.0\n Mg Mg1 2 0.0 0.0 0.25 1.0\n Ir Ir2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg3Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ir\n_chemical_formula_sum 'Mg6 Ir2'\n_cell_volume 150.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 0.0 0.0 0.25 1.0\n Mg Mg3 1 0.0 0.0 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.58 1.0\n Mg Mg5 1 0.67 0.33 0.08 1.0\n Mg Mg6 1 0.67 0.33 0.42 1.0\n Mg Mg7 1 0.33 0.67 0.92 1.0\n Ir Ir0 1 0.33 0.67 0.25 1.0\n Ir Ir1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 4.2\nMg 2 3.0 1 62\nMg 1 3.0 3 92 2 -130\nMg 4 2.9 3 32 1 -99\nMg 3 2.9 2 62 5 -128\nIr 1 2.6 3 46 4 -50\nIr 2 2.6 5 46 3 -91", + "mbid": "mb-log-kvrh-08239", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Ir Ir", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Ir Ir 4.58 4.58 8.3 90 90 120", + "crystal_text_llm": "4.6 4.6 8.3\n90 90 119\nMg\n0.00 0.00 0.25\nMg\n0.00 0.00 0.75\nMg\n0.33 0.67 0.58\nMg\n0.67 0.33 0.08\nMg\n0.67 0.33 0.42\nMg\n0.33 0.67 0.92\nIr\n0.33 0.67 0.25\nIr\n0.67 0.33 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Ir Ir 0 6 - - o 0 6 o - o 0 6 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 - - o 1 7 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 7 - o o 2 7 o o o 2 7 o + o 2 6 o o o 2 5 o o o 3 5 o o - 3 5 o - - 3 5 + o - 3 6 o o o 3 6 o - o 3 6 + o o 3 7 o o - 3 4 o o o 4 6 o o o 4 6 o - o 4 6 + o o 4 7 o o o 5 7 - o o 5 7 o o o 5 7 o + o 5 6 o o + " + }, + { + "local_env": "P4/mmm\nHg (1a) [O][Hg][O]\nCa (1d) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nCu (2g) [O][Cu]([O])([O])[O]\nO (2g) [O][Hg]\nBa (2h) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (4i) O1[Cu]2[Ca][Cu]1[Ca]2", + "composition": "Ba2CaCu2HgO6", + "cif_symmetrized": "data_Ba2CaCu2HgO6\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Ba2CaCu2HgO6\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Hg1 O6'\n_cell_volume 199.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.5 0.5 0.23 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.39 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.5 0.38 1.0\n O O5 2 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Ba2CaCu2HgO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaCu2HgO6\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Hg1 O6'\n_cell_volume 199.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.5 0.5 0.23 1.0\n Ba Ba10 1 0.5 0.5 0.77 1.0\n Ca Ca6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.39 1.0\n Cu Cu8 1 0.0 0.0 0.61 1.0\n Hg Hg11 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.85 1.0\n O O1 1 0.0 0.0 0.15 1.0\n O O2 1 0.5 0.0 0.62 1.0\n O O3 1 0.0 0.5 0.62 1.0\n O O4 1 0.5 0.0 0.38 1.0\n O O5 1 0.0 0.5 0.38 1.0\n", + "zmatrix": "Ba\nBa 1 7.1\nCa 1 3.5 2 0\nCu 3 3.1 1 61 2 0\nCu 4 3.0 3 61 2 0\nHg 1 4.1 4 84 3 180\nO 2 2.9 5 56 3 -180\nO 6 2.0 1 43 4 0\nO 5 2.0 3 53 2 -62\nO 5 2.0 3 53 2 62\nO 4 2.0 3 53 1 62\nO 4 2.0 3 53 1 -62", + "mbid": "mb-log-kvrh-08240", + "atom_sequences": "Ba Ba Ca Cu Cu Hg O O O O O O", + "atom_sequences_plusplus": "Ba Ba Ca Cu Cu Hg O O O O O O 3.9 3.9 13.06 90 90 90", + "crystal_text_llm": "3.9 3.9 13.1\n90 90 90\nBa\n0.50 0.50 0.23\nBa\n0.50 0.50 0.77\nCa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.39\nCu\n0.00 0.00 0.61\nHg\n0.00 0.00 0.00\nO\n0.00 0.00 0.85\nO\n0.00 0.00 0.15\nO\n0.50 0.00 0.62\nO\n0.00 0.50 0.62\nO\n0.50 0.00 0.38\nO\n0.00 0.50 0.38", + "slices": "Ba Ba Ca Cu Cu Hg O O O O O O 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 11 o o o 0 11 + o o 0 10 o o o 0 10 o + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 9 o o o 1 9 + o o 1 8 o o o 1 8 o + o 2 11 o o o 2 11 + o o 2 9 o o o 2 9 + o o 2 10 o o o 2 10 o + o 2 8 o o o 2 8 o + o 3 10 - o o 3 10 o o o 3 11 o - o 3 11 o o o 4 8 - o o 4 8 o o o 4 9 o - o 4 9 o o o 5 6 o o - 5 7 o o o " + }, + { + "local_env": "I4/mmm\nCs (1a) [P][Cs].[P][Cs].[P][Cs].[P][Cs].[P][Cs].[P].[P].[P]\nMn (2d) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nP (2e) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", + "composition": "CsMn2P2", + "cif_symmetrized": "data_Cs(MnP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 14.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs(MnP)2\n_chemical_formula_sum 'Cs2 Mn4 P4'\n_cell_volume 216.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.0 0.0 0.0 1.0\n Mn Mn1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.33 1.0\n", + "cif_p1": "data_Cs(MnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 7.88\n_cell_angle_alpha 104.04\n_cell_angle_beta 104.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(MnP)2\n_chemical_formula_sum 'Cs1 Mn2 P2'\n_cell_volume 108.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.25 0.75 0.5 1.0\n Mn Mn3 1 0.75 0.25 0.5 1.0\n P P0 1 0.67 0.67 0.33 1.0\n P P1 1 0.33 0.33 0.67 1.0\n", + "zmatrix": "Cs\nMn 1 4.2\nMn 2 2.7 1 71\nP 3 2.3 2 54 1 68\nP 2 2.3 3 54 4 -180", + "mbid": "mb-log-kvrh-08242", + "atom_sequences": "Cs Mn Mn P P", + "atom_sequences_plusplus": "Cs Mn Mn P P 3.82 3.82 7.88 104 104 90", + "crystal_text_llm": "3.8 3.8 7.9\n104 104 90\nCs\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nP\n0.67 0.67 0.33\nP\n0.33 0.33 0.67", + "slices": "Cs Mn Mn P P 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nSn (1a) [Te][Sn]([Te])([Te])[Te]\nSn (1a) [Te][Sn]([Te])([Te])[Te]", + "composition": "Cu4Sn2Te6", + "cif_symmetrized": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M Cc\n_cell_length_a 7.55\n_cell_length_b 13.06\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 9\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu8 Sn4 Te12'\n_cell_volume 702.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z+1/2'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.41 0.25 0.0 1.0\n Cu Cu1 4 0.43 0.42 0.5 1.0\n Sn Sn2 4 0.41 0.09 0.49 1.0\n Te Te3 4 0.01 0.08 0.37 1.0\n Te Te4 4 0.05 0.24 0.86 1.0\n Te Te5 4 0.06 0.4 0.39 1.0\n", + "cif_p1": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.71\n_cell_length_b 13.08\n_cell_length_c 7.55\n_cell_angle_alpha 29.95\n_cell_angle_beta 54.87\n_cell_angle_gamma 60.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu4 Sn2 Te6'\n_cell_volume 351.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 1.0 1.0 1.0\n Cu Cu1 1 1.0 0.66 0.02 1.0\n Cu Cu2 1 0.49 0.33 1.0 1.0\n Cu Cu3 1 0.5 0.67 0.0 1.0\n Sn Sn4 1 0.01 0.34 0.99 1.0\n Sn Sn5 1 0.51 0.98 0.02 1.0\n Te Te6 1 0.11 0.97 0.29 1.0\n Te Te7 1 0.13 0.33 0.28 1.0\n Te Te8 1 0.63 1.0 0.28 1.0\n Te Te9 1 0.14 0.69 0.19 1.0\n Te Te10 1 0.61 0.36 0.21 1.0\n Te Te11 1 0.64 0.64 0.27 1.0\n", + "zmatrix": "Cu\nCu 1 11.4\nCu 2 4.3 1 80\nCu 3 4.3 2 61 1 140\nSn 3 4.2 4 60 2 179\nSn 2 4.2 3 60 4 71\nTe 6 2.9 5 51 4 131\nTe 4 4.9 5 65 3 143\nTe 6 2.8 7 111 2 -125\nTe 4 2.6 5 40 8 70\nTe 4 2.6 8 54 10 156\nTe 2 2.6 4 32 3 -28", + "mbid": "mb-log-kvrh-08261", + "atom_sequences": "Cu Cu Cu Cu Sn Sn Te Te Te Te Te Te", + "atom_sequences_plusplus": "Cu Cu Cu Cu Sn Sn Te Te Te Te Te Te 8.71 13.08 7.55 29 54 60", + "crystal_text_llm": "8.7 13.1 7.6\n29 54 60\nCu\n1.00 1.00 1.00\nCu\n1.00 0.66 0.02\nCu\n0.49 0.33 1.00\nCu\n0.50 0.67 0.00\nSn\n0.01 0.34 0.99\nSn\n0.51 0.98 0.02\nTe\n0.11 0.97 0.29\nTe\n0.13 0.33 0.28\nTe\n0.63 1.00 0.28\nTe\n0.14 0.69 0.19\nTe\n0.61 0.36 0.21\nTe\n0.64 0.64 0.27", + "slices": "Cu Cu Cu Cu Sn Sn Te Te Te Te Te Te 0 8 o o + 0 9 + o + 0 6 + o + 0 7 + + o 1 11 o o o 1 7 + o o 1 6 + o - 1 9 + o o 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 11 o o o 3 8 o o - 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o o 5 11 o o o 5 10 o + - 5 8 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2d) [Lu]1234[Lu]567[Lu]891[Pr]1%1045[Lu]45%11[Lu@@]%122[Lu@@]34[Lu@]27[Lu@]36[Lu@]48[Lu@]9%12[Lu]154[Lu]%10%1123\nLu (6h) [Lu]12345[Lu]678[Lu]9%103[Pr]356[Lu@]56[Pr]%11%124[Lu]4%131[Lu]12%11[Pr@@]95[Lu@]%101[Lu@]8%13[Pr@]74[Lu@]36%12", + "composition": "Lu6Pr2", + "cif_symmetrized": "data_PrLu3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural PrLu3\n_chemical_formula_sum 'Pr2 Lu6'\n_cell_volume 249.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.75 1.0\n Lu Lu1 6 0.16 0.33 0.25 1.0\n", + "cif_p1": "data_PrLu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrLu3\n_chemical_formula_sum 'Pr2 Lu6'\n_cell_volume 249.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.33 0.67 0.75 1.0\n Pr Pr1 1 0.67 0.33 0.25 1.0\n Lu Lu2 1 0.16 0.33 0.25 1.0\n Lu Lu3 1 0.67 0.84 0.25 1.0\n Lu Lu4 1 0.16 0.84 0.25 1.0\n Lu Lu5 1 0.84 0.67 0.75 1.0\n Lu Lu6 1 0.33 0.16 0.75 1.0\n Lu Lu7 1 0.84 0.16 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 5.0\nLu 1 3.5 2 46\nLu 1 3.5 2 46 3 -93\nLu 1 3.5 3 62 4 72\nLu 4 3.5 2 60 1 57\nLu 3 3.5 2 60 1 -57\nLu 2 3.5 6 62 7 -72", + "mbid": "mb-log-kvrh-08266", + "atom_sequences": "Pr Pr Lu Lu Lu Lu Lu Lu", + "atom_sequences_plusplus": "Pr Pr Lu Lu Lu Lu Lu Lu 7.16 7.16 5.63 90 90 120", + "crystal_text_llm": "7.2 7.2 5.6\n90 90 119\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25\nLu\n0.16 0.33 0.25\nLu\n0.67 0.84 0.25\nLu\n0.16 0.84 0.25\nLu\n0.84 0.67 0.75\nLu\n0.33 0.16 0.75\nLu\n0.84 0.16 0.75", + "slices": "Pr Pr Lu Lu Lu Lu Lu Lu 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Dy]O[Dy]2O[Dy](O[Dy]1)O2\nCu (2b) [Cu][Se][Cu]1[Se][Cu]2[Cu]1[Se][Cu][Se]2\nSe (2c) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Dy]1[Dy][Dy][Dy]1\nDy (2c) [O][Dy]([O])([O])[O]", + "composition": "Cu2Dy2O2Se2", + "cif_symmetrized": "data_DyCuSeO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural DyCuSeO\n_chemical_formula_sum 'Dy2 Cu2 Se2 O2'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.5 0.87 1.0\n Cu Cu1 2 0.0 0.0 0.5 1.0\n Se Se2 2 0.0 0.5 0.32 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_DyCuSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCuSeO\n_chemical_formula_sum 'Dy2 Cu2 Se2 O2'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.75 0.75 0.87 1.0\n Dy Dy7 1 0.25 0.25 0.13 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Se Se4 1 0.25 0.25 0.68 1.0\n Se Se5 1 0.75 0.75 0.32 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 7.1\nCu 2 3.8 1 21\nCu 3 2.7 2 69 1 0\nSe 3 2.5 4 57 1 63\nSe 3 2.5 4 57 2 63\nO 2 2.2 6 75 4 107\nO 2 2.2 7 75 6 -78", + "mbid": "mb-log-kvrh-08279", + "atom_sequences": "Dy Dy Cu Cu Se Se O O", + "atom_sequences_plusplus": "Dy Dy Cu Cu Se Se O O 3.89 3.89 8.77 90 90 90", + "crystal_text_llm": "3.9 3.9 8.8\n90 90 90\nDy\n0.75 0.75 0.87\nDy\n0.25 0.25 0.13\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSe\n0.25 0.25 0.68\nSe\n0.75 0.75 0.32\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", + "slices": "Dy Dy Cu Cu Se Se O O 0 6 o o + 0 6 + o + 0 7 o o + 0 7 o + + 1 7 - o o 1 7 o o o 1 6 o - o 1 6 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "C2/c\nBi (2e) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nV (2e) [O][V]([O])([O])[O]\nO (4f) O=[V]\nO (4f) [V]O[Bi].[Bi]", + "composition": "Bi2O8V2", + "cif_symmetrized": "data_VBiO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.34\n_cell_length_b 11.75\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 134.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V4 Bi4 O16'\n_cell_volume 316.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.13 0.75 1.0\n Bi Bi1 4 0.0 0.37 0.25 1.0\n O O2 8 0.14 0.21 0.64 1.0\n O O3 8 0.25 0.05 0.14 1.0\n", + "cif_p1": "data_VBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.2\n_cell_length_c 6.93\n_cell_angle_alpha 112.05\n_cell_angle_beta 111.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V2 Bi2 O8'\n_cell_volume 158.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.88 0.13 0.25 1.0\n V V9 1 0.12 0.87 0.75 1.0\n Bi Bi10 1 0.38 0.63 0.25 1.0\n Bi Bi11 1 0.62 0.37 0.75 1.0\n O O0 1 0.34 0.7 0.9 1.0\n O O1 1 0.06 0.2 0.9 1.0\n O O2 1 0.66 0.3 0.1 1.0\n O O3 1 0.94 0.8 0.1 1.0\n O O4 1 0.3 0.94 0.59 1.0\n O O5 1 0.79 0.65 0.59 1.0\n O O6 1 0.7 0.06 0.41 1.0\n O O7 1 0.21 0.35 0.41 1.0\n", + "zmatrix": "V\nV 1 6.5\nBi 1 3.7 2 32\nBi 2 3.7 1 32 3 -180\nO 2 1.8 4 35 3 -171\nO 5 3.0 4 84 2 118\nO 1 1.8 3 35 4 171\nO 7 3.0 3 84 1 -118\nO 2 1.8 3 28 5 112\nO 4 2.4 3 38 9 -94\nO 1 1.8 4 28 10 -164\nO 3 2.4 4 38 9 -86", + "mbid": "mb-log-kvrh-08282", + "atom_sequences": "V V Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "V V Bi Bi O O O O O O O O 5.18 5.2 6.93 112 111 90", + "crystal_text_llm": "5.2 5.2 6.9\n112 111 89\nV\n0.88 0.13 0.25\nV\n0.12 0.87 0.75\nBi\n0.38 0.63 0.25\nBi\n0.62 0.37 0.75\nO\n0.34 0.70 0.90\nO\n0.06 0.20 0.90\nO\n0.66 0.30 0.10\nO\n0.94 0.80 0.10\nO\n0.30 0.94 0.59\nO\n0.79 0.65 0.59\nO\n0.70 0.06 0.41\nO\n0.21 0.35 0.41", + "slices": "V V Bi Bi O O O O O O O O 0 10 o o o 0 6 o o o 0 7 o - o 0 11 + o o 1 9 - o o 1 5 o + o 1 4 o o o 1 8 o o o 2 5 o o - 2 11 o o o 2 4 o o - 2 7 - o o 2 8 o o o 2 6 o o o 2 10 o + o 2 9 o o o 3 11 o o o 3 8 o - o 3 4 o o o 3 10 o o o 3 5 + o o 3 6 o o + 3 9 o o o 3 7 o o + " + }, + { + "local_env": "C2/m\nU (1a) [O][U]([O])([O])([O])([O])[O].[O].[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [O][Ti]O[Ti][O].[Ti]\nO (2i) [Ti]O[Ti].[U]\nO (2i) [U]1O[Ti]2O[U](O1)O2", + "composition": "O6Ti2U", + "cif_symmetrized": "data_UTi2O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.0\n_cell_length_b 3.77\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 119.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural UTi2O6\n_chemical_formula_sum 'U2 Ti4 O12'\n_cell_volume 227.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.0 0.0 0.0 1.0\n Ti Ti1 4 0.18 0.0 0.61 1.0\n O O2 4 0.02 0.0 0.7 1.0\n O O3 4 0.15 0.5 0.1 1.0\n O O4 4 0.22 0.5 0.6 1.0\n", + "cif_p1": "data_UTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 5.34\n_cell_length_c 6.53\n_cell_angle_alpha 70.4\n_cell_angle_beta 73.24\n_cell_angle_gamma 69.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTi2O6\n_chemical_formula_sum 'U1 Ti2 O6'\n_cell_volume 113.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U8 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.82 0.74 0.61 1.0\n Ti Ti7 1 0.18 0.26 0.39 1.0\n O O0 1 0.28 0.84 0.6 1.0\n O O1 1 0.72 0.16 0.4 1.0\n O O2 1 0.65 0.81 0.9 1.0\n O O3 1 0.02 0.65 0.3 1.0\n O O4 1 0.98 0.35 0.7 1.0\n O O5 1 0.35 0.19 0.1 1.0\n", + "zmatrix": "U\nTi 1 8.2\nTi 1 3.6 2 15\nO 2 1.9 3 52 1 115\nO 3 1.9 4 75 2 0\nO 2 1.9 4 86 5 -132\nO 3 1.9 4 46 5 -129\nO 2 1.9 6 98 5 -37\nO 3 1.9 1 35 5 41", + "mbid": "mb-log-kvrh-08285", + "atom_sequences": "U Ti Ti O O O O O O", + "atom_sequences_plusplus": "U Ti Ti O O O O O O 3.77 5.34 6.53 70 73 69", + "crystal_text_llm": "3.8 5.3 6.5\n70 73 69\nU\n0.00 0.00 0.00\nTi\n0.82 0.74 0.61\nTi\n0.18 0.26 0.39\nO\n0.28 0.84 0.60\nO\n0.72 0.16 0.40\nO\n0.65 0.81 0.90\nO\n0.02 0.65 0.30\nO\n0.98 0.35 0.70\nO\n0.35 0.19 0.10", + "slices": "U Ti Ti O O O O O O 0 5 - - - 0 5 o - - 0 6 o - o 0 8 - o o 0 8 o o o 0 7 - o - 1 7 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 6 + o o 1 4 o + o 2 4 - o o 2 4 o o o 2 3 o - o 2 7 - o o 2 8 o o o 2 6 o o o " + }, + { + "local_env": "I4/mcm\nAg (2a) [Ag]1234[Th]567[Th]89%101[Th]1%11%122[Th]235[Th]35%137[Ag]7481[Th]1%1225[Th]2%10%11[Th]693[Ag]%13712\nTh (4h) [Th]1234[Th]5678[Th]9%10%11[Th@@]%123[Th@@]49[Ag@@]7%10[Ag@]36[Th@]41[Th@]12[Ag@]5([Ag@@]8%11%12)[Th@]341", + "composition": "Ag2Th4", + "cif_symmetrized": "data_Th2Ag\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 7.59\n_cell_length_b 7.59\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Th2Ag\n_chemical_formula_sum 'Th8 Ag4'\n_cell_volume 339.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 8 0.15 0.35 0.5 1.0\n Ag Ag1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Th2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 6.12\n_cell_length_c 6.12\n_cell_angle_alpha 76.62\n_cell_angle_beta 61.24\n_cell_angle_gamma 61.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2Ag\n_chemical_formula_sum 'Th4 Ag2'\n_cell_volume 169.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.35 0.5 0.81 1.0\n Th Th1 1 0.65 0.5 0.19 1.0\n Th Th2 1 0.85 0.81 0.5 1.0\n Th Th3 1 0.15 0.19 0.5 1.0\n Ag Ag4 1 0.75 0.0 0.0 1.0\n Ag Ag5 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Th\nTh 1 3.3\nTh 1 3.8 2 64\nTh 2 3.8 1 64 3 -180\nAg 4 3.2 2 54 1 -142\nAg 5 2.9 4 63 2 -136", + "mbid": "mb-log-kvrh-08293", + "atom_sequences": "Th Th Th Th Ag Ag", + "atom_sequences_plusplus": "Th Th Th Th Ag Ag 5.89 6.12 6.12 76 61 61", + "crystal_text_llm": "5.9 6.1 6.1\n76 61 61\nTh\n0.35 0.50 0.81\nTh\n0.65 0.50 0.19\nTh\n0.85 0.81 0.50\nTh\n0.15 0.19 0.50\nAg\n0.75 0.00 0.00\nAg\n0.25 0.00 0.00", + "slices": "Th Th Th Th Ag Ag 0 3 o o o 0 3 + o o 0 5 o o + 0 5 o + + 0 2 - o o 0 2 o o o 0 4 - + + 0 4 o o + 0 1 - o + 0 1 o o o 0 1 o o + 1 4 o o o 1 4 o + o 1 3 o o o 1 3 + o o 1 5 o + o 1 5 + o o 1 2 - o o 1 2 o o o 2 3 + o o 2 3 o + o 2 3 + + o 2 5 o + + 2 5 + + o 2 4 o + o 2 4 o + + 3 5 o o o 3 5 o o + 3 4 - o + 3 4 o o o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "I4/mmm\nMg (1b) [Mg]1[Pm@]23[Pm@@]41[Pm]156[Pm]3([Pm]3[Pm]782[Pm]4([Mg]7)([Mg]8)[Pm]63)([Mg]1)[Mg]5\nPm (2e) [Mg]1[Pm]2[Pm@]34[Pm]1[Pm]154[Pm@@]46[Pm]723[Pm@]2([Pm@]17[Pm@@]5([Mg]2)[Mg]6)[Mg]4", + "composition": "MgPm2", + "cif_symmetrized": "data_Pm2Mg\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 12.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pm2Mg\n_chemical_formula_sum 'Pm4 Mg2'\n_cell_volume 185.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 4 0.0 0.0 0.16 1.0\n Mg Mg1 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Pm2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 6.93\n_cell_angle_alpha 105.98\n_cell_angle_beta 105.98\n_cell_angle_gamma 90.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm2Mg\n_chemical_formula_sum 'Pm2 Mg1'\n_cell_volume 92.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.09 0.93 0.02 1.0\n Pm Pm1 1 0.41 0.24 0.65 1.0\n Mg Mg2 1 0.75 0.58 0.33 1.0\n", + "zmatrix": "Pm\nPm 1 5.5\nMg 2 3.4 1 35", + "mbid": "mb-log-kvrh-08294", + "atom_sequences": "Pm Pm Mg", + "atom_sequences_plusplus": "Pm Pm Mg 3.82 3.82 6.93 105 105 90", + "crystal_text_llm": "3.8 3.8 6.9\n105 105 90\nPm\n0.09 0.93 0.02\nPm\n0.41 0.24 0.65\nMg\n0.75 0.58 0.33", + "slices": "Pm Pm Mg 0 1 - o - 0 1 - + - 0 1 o o - 0 1 o + - 0 1 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 o + o 1 1 + o o 2 2 o + o 2 2 + o o " + }, + { + "local_env": "I4/mmm\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nBr (2c) [Mn]Br.[Rb][Rb].[Rb][Rb].[Mn]\nRb (2e) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Mn]Br.[Rb]", + "composition": "Br4MnRb2", + "cif_symmetrized": "data_Rb2MnBr4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 17.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Rb2MnBr4\n_chemical_formula_sum 'Rb4 Mn2 Br8'\n_cell_volume 501.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 4 0.0 0.0 0.36 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Br Br2 4 0.0 0.0 0.16 1.0\n Br Br3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Rb2MnBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 9.38\n_cell_angle_alpha 106.75\n_cell_angle_beta 106.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnBr4\n_chemical_formula_sum 'Rb2 Mn1 Br4'\n_cell_volume 250.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb5 1 0.36 0.36 0.72 1.0\n Rb Rb6 1 0.64 0.64 0.28 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.16 0.16 0.31 1.0\n Br Br2 1 0.0 0.5 0.0 1.0\n Br Br3 1 0.84 0.84 0.69 1.0\n Br Br4 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Rb\nRb 1 5.4\nMn 2 4.5 1 77\nBr 3 2.7 1 0 2 0\nBr 3 2.7 2 53 4 118\nBr 2 3.5 1 45 4 180\nBr 3 2.7 2 53 4 -118", + "mbid": "mb-log-kvrh-08298", + "atom_sequences": "Rb Rb Mn Br Br Br Br", + "atom_sequences_plusplus": "Rb Rb Mn Br Br Br Br 5.41 5.41 9.38 106 106 90", + "crystal_text_llm": "5.4 5.4 9.4\n106 106 89\nRb\n0.36 0.36 0.72\nRb\n0.64 0.64 0.28\nMn\n0.00 0.00 0.00\nBr\n0.16 0.16 0.31\nBr\n0.00 0.50 0.00\nBr\n0.84 0.84 0.69\nBr\n0.50 0.00 0.00", + "slices": "Rb Rb Mn Br Br Br Br 0 3 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 o o + 0 4 + o + 0 6 o o + 0 6 o + + 1 6 o o o 1 6 o + o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 5 o o o 2 5 - - - 2 4 o o o 2 4 o - o 2 6 - o o 2 6 o o o 2 3 o o o " + }, + { + "local_env": "C2/m\nCd (1a) [O][Cd]([O])([O])([O])([O])[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Cd]\nO (2i) [V]O[Cd].[Cd]", + "composition": "CdO6V2", + "cif_symmetrized": "data_V2CdO6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.57\n_cell_length_b 3.61\n_cell_length_c 7.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2CdO6\n_chemical_formula_sum 'V4 Cd2 O12'\n_cell_volume 226.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.19 0.0 0.64 1.0\n Cd Cd1 2 0.0 0.0 0.0 1.0\n O O2 4 0.03 0.0 0.7 1.0\n O O3 4 0.17 0.5 0.13 1.0\n O O4 4 0.2 0.5 0.56 1.0\n", + "cif_p1": "data_V2CdO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 5.11\n_cell_length_c 7.08\n_cell_angle_alpha 110.95\n_cell_angle_beta 90.01\n_cell_angle_gamma 110.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CdO6\n_chemical_formula_sum 'V2 Cd1 O6'\n_cell_volume 113.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.19 0.37 0.64 1.0\n V V2 1 0.81 0.63 0.36 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.03 0.06 0.7 1.0\n O O4 1 0.97 0.94 0.3 1.0\n O O5 1 0.33 0.67 0.87 1.0\n O O6 1 0.67 0.33 0.13 1.0\n O O7 1 0.3 0.61 0.44 1.0\n O O8 1 0.7 0.39 0.56 1.0\n", + "zmatrix": "V\nV 1 3.2\nCd 2 3.6 1 75\nO 1 1.7 2 136 3 72\nO 2 1.7 3 113 1 -134\nO 1 1.7 4 104 2 -126\nO 2 1.7 3 33 5 -80\nO 2 1.9 1 39 7 89\nO 1 1.9 2 39 8 180", + "mbid": "mb-log-kvrh-08303", + "atom_sequences": "V V Cd O O O O O O", + "atom_sequences_plusplus": "V V Cd O O O O O O 3.61 5.11 7.08 110 90 110", + "crystal_text_llm": "3.6 5.1 7.1\n110 90 110\nV\n0.19 0.37 0.64\nV\n0.81 0.63 0.36\nCd\n0.00 0.00 0.00\nO\n0.03 0.06 0.70\nO\n0.97 0.94 0.30\nO\n0.33 0.67 0.87\nO\n0.67 0.33 0.13\nO\n0.30 0.61 0.44\nO\n0.70 0.39 0.56", + "slices": "V V Cd O O O O O O 0 3 o o o 0 8 - o o 0 8 o o o 0 5 o o o 0 7 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 4 o o o 1 8 o o o 2 5 - - - 2 5 o - - 2 4 - - o 2 6 - o o 2 6 o o o 2 3 o o - " + }, + { + "local_env": "Cmcm\nSn (2c) [S][Sn].[S].[S].[S].[S].[Sn].[Sn]\nS (2c) [S][Sn].[Sn].[Sn].[Sn].[Sn]", + "composition": "S2Sn2", + "cif_symmetrized": "data_SnS\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.11\n_cell_length_b 11.72\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural SnS\n_chemical_formula_sum 'Sn4 S4'\n_cell_volume 197.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 4 0.0 0.13 0.75 1.0\n S S1 4 0.0 0.35 0.75 1.0\n", + "cif_p1": "data_SnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 6.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnS\n_chemical_formula_sum 'Sn2 S2'\n_cell_volume 98.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.87 0.25 0.75 1.0\n Sn Sn1 1 0.13 0.75 0.25 1.0\n S S2 1 0.65 0.25 0.3 1.0\n S S3 1 0.35 0.75 0.7 1.0\n", + "zmatrix": "Sn\nSn 1 4.1\nS 1 2.6 2 45\nS 2 2.6 1 45 3 180", + "mbid": "mb-log-kvrh-08310", + "atom_sequences": "Sn Sn S S", + "atom_sequences_plusplus": "Sn Sn S S 4.11 4.11 6.21 90 109 90", + "crystal_text_llm": "4.1 4.1 6.2\n90 109 90\nSn\n0.87 0.25 0.75\nSn\n0.13 0.75 0.25\nS\n0.65 0.25 0.30\nS\n0.35 0.75 0.70", + "slices": "Sn Sn S S 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o " + }, + { + "local_env": "R3\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nO (3b) [Ni]O[Bi].[Ni][Bi]\nO (3b) [Ni]O[Ni][Bi].[Bi]", + "composition": "Bi2Ni2O6", + "cif_symmetrized": "data_NiBiO3\n_symmetry_space_group_name_H-M R3\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 14.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 146\n_chemical_formula_structural NiBiO3\n_chemical_formula_sum 'Ni6 Bi6 O18'\n_cell_volume 384.74\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'x+2/3, y+1/3, z+1/3'\n 5 '-y+2/3, x-y+1/3, z+1/3'\n 6 '-x+y+2/3, -x+1/3, z+1/3'\n 7 'x+1/3, y+2/3, z+2/3'\n 8 '-y+1/3, x-y+2/3, z+2/3'\n 9 '-x+y+1/3, -x+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.49 1.0\n Ni Ni1 3 0.0 0.0 0.99 1.0\n Bi Bi2 3 0.0 0.0 0.21 1.0\n Bi Bi3 3 0.0 0.0 0.7 1.0\n O O4 9 0.02 0.65 0.76 1.0\n O O5 9 0.02 0.41 0.26 1.0\n", + "cif_p1": "data_NiBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 56.5\n_cell_angle_beta 56.5\n_cell_angle_gamma 56.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBiO3\n_chemical_formula_sum 'Ni2 Bi2 O6'\n_cell_volume 128.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.01 0.01 0.01 1.0\n Ni Ni1 1 0.51 0.51 0.51 1.0\n Bi Bi2 1 0.3 0.3 0.3 1.0\n Bi Bi3 1 0.79 0.79 0.79 1.0\n O O4 1 0.23 0.89 0.61 1.0\n O O5 1 0.89 0.61 0.23 1.0\n O O6 1 0.61 0.23 0.89 1.0\n O O7 1 0.15 0.35 0.72 1.0\n O O8 1 0.72 0.15 0.35 1.0\n O O9 1 0.35 0.72 0.15 1.0\n", + "zmatrix": "Ni\nNi 1 7.4\nBi 2 3.0 1 0\nBi 2 4.1 3 180 1 157\nO 2 2.1 4 61 3 -116\nO 2 2.1 5 99 4 -50\nO 2 2.1 6 99 5 -101\nO 2 2.2 3 47 7 -56\nO 2 2.2 3 47 8 120\nO 2 2.2 3 47 8 -120", + "mbid": "mb-log-kvrh-08318", + "atom_sequences": "Ni Ni Bi Bi O O O O O O", + "atom_sequences_plusplus": "Ni Ni Bi Bi O O O O O O 5.82 5.82 5.82 56 56 56", + "crystal_text_llm": "5.8 5.8 5.8\n56 56 56\nNi\n0.01 0.01 0.01\nNi\n0.51 0.51 0.51\nBi\n0.30 0.30 0.30\nBi\n0.79 0.79 0.79\nO\n0.23 0.89 0.61\nO\n0.89 0.61 0.23\nO\n0.61 0.23 0.89\nO\n0.15 0.35 0.72\nO\n0.72 0.15 0.35\nO\n0.35 0.72 0.15", + "slices": "Ni Ni Bi Bi O O O O O O 0 5 - - o 0 6 - o - 0 8 - o o 0 4 o - - 0 9 o - o 0 7 o o - 1 7 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 6 o o o 1 5 o o o 2 4 o - o 2 5 - o o 2 7 o o o 2 6 o o - 2 8 o o o 2 9 o o o 3 9 o o + 3 6 o + o 3 7 + o o 3 5 o o + 3 8 o + o 3 4 + o o " + }, + { + "local_env": "P6_3/mmc\nC (2a) [Sc]1[Sc]2[Sc]3C42[Sc]1[Sc]4[Sc]3\nIn (2d) [In]1[Sc@]23[In][Sc@]41[Sc]156[Sc]784[In][Sc@]2([Sc]3([In]1)([In]5)[In]68)[In]7\nSc (4f) [C][Sc]([C])[C]", + "composition": "C2In2Sc4", + "cif_symmetrized": "data_Sc2InC\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 15.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Sc2InC\n_chemical_formula_sum 'Sc4 In2 C2'\n_cell_volume 149.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.33 0.67 0.08 1.0\n In In1 2 0.33 0.67 0.75 1.0\n C C2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc2InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 15.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2InC\n_chemical_formula_sum 'Sc4 In2 C2'\n_cell_volume 149.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.33 0.67 0.08 1.0\n Sc Sc3 1 0.33 0.67 0.42 1.0\n Sc Sc4 1 0.67 0.33 0.58 1.0\n Sc Sc5 1 0.67 0.33 0.92 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Sc\nSc 1 5.2\nSc 2 3.1 1 142\nSc 3 5.2 2 142 1 180\nIn 3 3.3 4 36 2 0\nIn 1 3.3 2 36 3 0\nC 1 2.3 6 100 2 -132\nC 3 2.3 2 47 6 -90", + "mbid": "mb-log-kvrh-08336", + "atom_sequences": "Sc Sc Sc Sc In In C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc In In C C 3.35 3.35 15.39 90 90 120", + "crystal_text_llm": "3.4 3.4 15.4\n90 90 120\nSc\n0.33 0.67 0.08\nSc\n0.33 0.67 0.42\nSc\n0.67 0.33 0.58\nSc\n0.67 0.33 0.92\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", + "slices": "Sc Sc Sc Sc In In C C 0 6 o + o 0 6 o o o 0 6 + + o 0 5 o o o 0 5 o + o 0 5 - o o 1 7 o + o 1 7 o o o 1 7 + + o 1 5 o o o 1 5 o + o 1 5 - o o 2 7 o o o 2 7 + o o 2 7 + + o 2 4 + o o 2 4 o o o 2 4 o - o 3 6 o o + 3 6 + o + 3 6 + + + 3 4 + o o 3 4 o o o 3 4 o - o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "Pmma\nCu (2a) [Ge]12[Cu]3456[Fe]781[Ge]4[Fe]145[Ge]3[Fe]359[Cu]%10671[Fe]162[Ge]8[Cu]5%106([Ge]31)[Ge]49\nFe (2d) [Ge]1[Fe]234[Fe@]51[Ge]3[Fe]1364[Ge]2[Fe@@]24[Ge]3[Fe]62([Ge]51)[Ge]4\nGe (2e) [Ge]1[Fe]2[Fe]345[Fe@@]62[Ge@]25[Fe]57([Fe]1[Fe@]25[Ge]6)[Cu]3[Cu]47\nFe (2f) [Cu]1[Cu@@]23[Ge@@]45[Fe@]67[Ge@]81[Cu]1[Ge@@]92[Fe]2%1048[Ge@@]43[Fe@]56[Ge@@]7%10[Cu]1924\nGe (2f) [Fe]12[Fe]3[Fe]4[Ge@]53[Fe]367[Cu]1[Cu]6[Fe@]45[Cu]7[Cu]23", + "composition": "Cu2Fe4Ge4", + "cif_symmetrized": "data_Fe2CuGe2\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 4.95\n_cell_length_b 3.97\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural Fe2CuGe2\n_chemical_formula_sum 'Fe4 Cu2 Ge4'\n_cell_volume 133.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.5 0.5 1.0\n Fe Fe1 2 0.25 0.5 0.84 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n Ge Ge3 2 0.25 0.0 0.62 1.0\n Ge Ge4 2 0.25 0.5 0.19 1.0\n", + "cif_p1": "data_Fe2CuGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 4.95\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2CuGe2\n_chemical_formula_sum 'Fe4 Cu2 Ge4'\n_cell_volume 133.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5 0.25 0.16 1.0\n Fe Fe1 1 0.5 0.75 0.84 1.0\n Fe Fe2 1 0.5 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.0 0.5 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n Cu Cu5 1 0.0 0.5 0.0 1.0\n Ge Ge6 1 0.0 0.25 0.38 1.0\n Ge Ge7 1 0.0 0.75 0.62 1.0\n Ge Ge8 1 0.5 0.75 0.19 1.0\n Ge Ge9 1 0.5 0.25 0.81 1.0\n", + "zmatrix": "Fe\nFe 1 5.2\nFe 2 2.6 1 0\nFe 3 2.5 1 62 2 -147\nCu 1 2.6 4 98 3 -129\nCu 5 2.5 1 61 3 75\nGe 1 2.5 3 58 4 71\nGe 2 2.5 3 58 7 -38\nGe 3 2.4 1 59 6 -51\nGe 3 2.4 4 59 2 0", + "mbid": "mb-log-kvrh-08337", + "atom_sequences": "Fe Fe Fe Fe Cu Cu Ge Ge Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Cu Cu Ge Ge Ge Ge 3.97 4.95 6.78 90 90 90", + "crystal_text_llm": "4.0 5.0 6.8\n90 90 90\nFe\n0.50 0.25 0.16\nFe\n0.50 0.75 0.84\nFe\n0.50 0.50 0.50\nFe\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.50 0.00\nGe\n0.00 0.25 0.38\nGe\n0.00 0.75 0.62\nGe\n0.50 0.75 0.19\nGe\n0.50 0.25 0.81", + "slices": "Fe Fe Fe Fe Cu Cu Ge Ge Ge Ge 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 6 o o o 0 6 + o o 0 3 o o o 0 8 o - o 0 8 o o o 0 9 o o - 0 2 o o o 1 5 o o + 1 5 + o + 1 7 o o o 1 7 + o o 1 4 o + + 1 4 + + + 1 9 o o o 1 9 o + o 1 2 o o o 1 3 o + o 1 8 o o + 2 6 o o o 2 6 + o o 2 7 o o o 2 7 + o o 2 9 o o o 2 3 o o o 2 3 o + o 2 8 o o o 3 7 o - o 3 7 + - o 3 6 o o o 3 6 + o o 3 8 o - o 3 9 o o o 4 8 - - o 4 8 o - o 4 9 - o - 4 9 o o - 4 7 o - - 4 5 o - o 4 5 o o o 4 6 o o o 5 9 - o - 5 9 o o - 5 8 - o o 5 8 o o o 5 6 o o o 5 7 o o - " + }, + { + "local_env": "Cmmm\nO (1b) O1[Cu]234[Sr][Cu]1([Sr]2)([Sr]3)[Sr]4\nSr (1d) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (2i) [Cu]O[Cu][Cu]1[Sr][Sr]1\nCu (2i) [O][Cu]([O])([O])[O]", + "composition": "Cu2O3Sr", + "cif_symmetrized": "data_SrCu2O3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.97\n_cell_length_b 11.58\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 163.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.5 1.0\n Cu Cu1 4 0.0 0.33 0.0 1.0\n O O2 4 0.0 0.17 0.0 1.0\n O O3 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_SrCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.97\n_cell_length_c 6.12\n_cell_angle_alpha 108.94\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr1 Cu2 O3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.5 0.0 0.0 1.0\n Cu Cu3 1 0.0 0.33 0.67 1.0\n Cu Cu4 1 0.0 0.67 0.33 1.0\n O O0 1 0.0 0.83 0.66 1.0\n O O1 1 0.0 0.17 0.34 1.0\n O O2 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Sr\nCu 1 4.3\nCu 2 2.8 1 50\nO 3 1.9 2 45 1 -147\nO 2 1.9 3 45 1 -33\nO 3 1.9 1 54 5 -124", + "mbid": "mb-log-kvrh-08347", + "atom_sequences": "Sr Cu Cu O O O", + "atom_sequences_plusplus": "Sr Cu Cu O O O 3.56 3.97 6.12 108 90 90", + "crystal_text_llm": "3.6 4.0 6.1\n108 90 90\nSr\n0.50 0.00 0.00\nCu\n0.00 0.33 0.67\nCu\n0.00 0.67 0.33\nO\n0.00 0.83 0.66\nO\n0.00 0.17 0.34\nO\n0.00 0.50 0.00", + "slices": "Sr Cu Cu O O O 0 3 o - - 0 3 + - - 0 5 o - o 0 5 o o o 0 5 + - o 0 5 + o o 0 4 o o o 0 4 + o o 1 4 o o o 1 3 o - o 1 3 o o o 1 5 o o + 2 5 o o o 2 4 o o o 2 4 o + o 2 3 o o o " + }, + { + "local_env": "P-3m1\nN (1a) [N]1[U]234[N][U@]56[U]784[N@@]42[U]21([U]34([N]7)[N][U@@]62[N]8)[N]5\nU (2d) [N][U]([N])([N])([N])([N])[N].[N]\nN (2d) [U]1[N][U]23[N]1([U][N]3)[U][N]2", + "composition": "N3U2", + "cif_symmetrized": "data_U2N3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural U2N3\n_chemical_formula_sum 'U2 N3'\n_cell_volume 68.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 2 0.33 0.67 0.24 1.0\n N N1 2 0.33 0.67 0.64 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2N3\n_chemical_formula_sum 'U2 N3'\n_cell_volume 68.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.33 0.67 0.24 1.0\n U U4 1 0.67 0.33 0.76 1.0\n N N0 1 0.0 0.0 0.0 1.0\n N N1 1 0.33 0.67 0.64 1.0\n N N2 1 0.67 0.33 0.36 1.0\n", + "zmatrix": "U\nU 1 3.7\nN 1 2.5 2 102\nN 2 2.2 1 37 3 -132\nN 1 2.2 2 37 4 180", + "mbid": "mb-log-kvrh-08364", + "atom_sequences": "U U N N N", + "atom_sequences_plusplus": "U U N N N 3.69 3.69 5.77 90 90 120", + "crystal_text_llm": "3.7 3.7 5.8\n90 90 119\nU\n0.33 0.67 0.24\nU\n0.67 0.33 0.76\nN\n0.00 0.00 0.00\nN\n0.33 0.67 0.64\nN\n0.67 0.33 0.36", + "slices": "U U N N N 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 3 o o o 1 2 o o + 1 2 + o + 1 2 + + + 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 2 3 - - - 2 3 o - - 2 3 o o - 2 4 - o o 2 4 - - o 2 4 o o o 3 4 - o o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4_1/amd\nY (2a) [Se][Y]([Se])([Se])([Se])([Se])[Se]\nLi (2b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (4e) [Li][Se][Y].[Y][Y].[Li].[Li]", + "composition": "Li2Se4Y2", + "cif_symmetrized": "data_LiYSe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 11.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiYSe2\n_chemical_formula_sum 'Li4 Y4 Se8'\n_cell_volume 376.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Y Y1 4 0.0 0.0 0.0 1.0\n Se Se2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiYSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.06\n_cell_length_b 10.71\n_cell_length_c 7.06\n_cell_angle_alpha 29.13\n_cell_angle_beta 55.18\n_cell_angle_gamma 41.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYSe2\n_chemical_formula_sum 'Li2 Y2 Se4'\n_cell_volume 188.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.5 1.0 1.0 1.0\n Y Y6 1 1.0 0.0 1.0 1.0\n Y Y7 1 0.75 0.5 0.0 1.0\n Se Se2 1 0.25 0.0 0.51 1.0\n Se Se3 1 0.5 0.5 0.49 1.0\n Se Se4 1 1.0 0.5 0.51 1.0\n Se Se5 1 0.75 1.0 0.49 1.0\n", + "zmatrix": "Li\nLi 1 13.5\nY 1 7.0 2 29\nY 1 4.0 3 30 2 91\nSe 1 2.8 4 135 3 -54\nSe 3 2.8 4 45 1 -54\nSe 3 2.9 6 90 4 91\nSe 2 2.9 7 26 3 -180", + "mbid": "mb-log-kvrh-08375", + "atom_sequences": "Li Li Y Y Se Se Se Se", + "atom_sequences_plusplus": "Li Li Y Y Se Se Se Se 8.06 10.71 7.06 29 55 41", + "crystal_text_llm": "8.1 10.7 7.1\n29 55 41\nLi\n0.25 0.50 0.00\nLi\n0.50 1.00 1.00\nY\n1.00 0.00 1.00\nY\n0.75 0.50 0.00\nSe\n0.25 0.00 0.51\nSe\n0.50 0.50 0.49\nSe\n1.00 0.50 0.51\nSe\n0.75 1.00 0.49", + "slices": "Li Li Y Y Se Se Se Se 0 4 o o o 0 4 o + - 0 7 - o - 0 7 o - o 0 6 - o o 0 5 o o - 1 5 o o + 1 5 o + o 1 6 - + o 1 6 o o + 1 4 o + + 1 7 o o o 2 6 o - + 2 6 o o o 2 7 o - + 2 5 o o o 2 5 + - + 2 4 + o o 3 7 o - o 3 7 o o - 3 5 o o o 3 4 o + - 3 4 + o o 3 6 o o - " + }, + { + "local_env": "I4/mcm\nRh (2a) [Sn][Rh]12[Sn][Rh]34([Sn]1)([Sn]2)[Sn][Rh]([Sn]3)([Sn]4)[Sn]\nSn (4h) [Sn]1[Sn][Rh]2345[Sn][Rh]6781[Sn][Rh]19%108[Sn]6[Sn]4[Rh]5([Sn@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]", + "composition": "Rh2Sn4", + "cif_symmetrized": "data_Sn2Rh\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.5\n_cell_length_b 6.5\n_cell_length_c 5.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Sn2Rh\n_chemical_formula_sum 'Sn8 Rh4'\n_cell_volume 244.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.16 0.34 0.5 1.0\n Rh Rh1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sn2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 106.51\n_cell_angle_beta 106.51\n_cell_angle_gamma 115.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Rh\n_chemical_formula_sum 'Sn4 Rh2'\n_cell_volume 122.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.66 0.16 0.82 1.0\n Sn Sn3 1 0.16 0.34 0.5 1.0\n Sn Sn4 1 0.84 0.66 0.5 1.0\n Sn Sn5 1 0.34 0.84 0.18 1.0\n Rh Rh0 1 0.25 0.25 0.0 1.0\n Rh Rh1 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.4\nSn 2 3.3 1 64\nSn 3 3.4 2 64 1 -180\nRh 3 2.8 2 54 4 -61\nRh 4 2.8 3 53 5 -80", + "mbid": "mb-log-kvrh-08380", + "atom_sequences": "Sn Sn Sn Sn Rh Rh", + "atom_sequences_plusplus": "Sn Sn Sn Sn Rh Rh 5.43 5.43 5.43 106 106 115", + "crystal_text_llm": "5.4 5.4 5.4\n106 106 115\nSn\n0.66 0.16 0.82\nSn\n0.16 0.34 0.50\nSn\n0.84 0.66 0.50\nSn\n0.34 0.84 0.18\nRh\n0.25 0.25 0.00\nRh\n0.75 0.75 0.00", + "slices": "Sn Sn Sn Sn Rh Rh 0 3 o - o 0 3 o - + 0 3 + o + 0 5 o o + 0 5 o - + 0 1 o o o 0 1 + o + 0 2 o o + 0 2 o - o 0 4 o o + 0 4 + o + 1 5 - - o 1 5 o o + 1 3 o o + 1 3 o - o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 4 + + + 2 3 o o o 2 3 + o + 2 5 o o o 2 5 o o + 3 5 - o o 3 5 o o o 3 4 o + o 3 4 o o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "Cmcm\nZr (2c) [Al]12[Al@]34[Zr]562[Al@@]21[Zr]1784[Al]49%10[Zr@@]35[Zr@@]39[Al@@]57[Al@@]78[Al@@]81[Zr@]%10([Zr@@]624)[Zr]3578\nAl (2c) [Al]12[Zr]345[Al]6789[Zr]%10%111[Zr]14[Zr]436[Al]357[Zr@@]52[Al]29%11[Zr]8%101[Al]4[Zr@]352", + "composition": "Al2Zr2", + "cif_symmetrized": "data_ZrAl\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.36\n_cell_length_b 10.95\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ZrAl\n_chemical_formula_sum 'Zr4 Al4'\n_cell_volume 158.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.16 0.25 1.0\n Al Al1 4 0.0 0.43 0.25 1.0\n", + "cif_p1": "data_ZrAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAl\n_chemical_formula_sum 'Zr2 Al2'\n_cell_volume 79.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.84 0.25 0.68 1.0\n Zr Zr3 1 0.16 0.75 0.32 1.0\n Al Al0 1 0.57 0.25 0.14 1.0\n Al Al1 1 0.43 0.75 0.86 1.0\n", + "zmatrix": "Zr\nZr 1 3.4\nAl 2 2.9 1 55\nAl 1 2.9 2 55 3 180", + "mbid": "mb-log-kvrh-08381", + "atom_sequences": "Zr Zr Al Al", + "atom_sequences_plusplus": "Zr Zr Al Al 3.36 4.31 5.73 90 107 90", + "crystal_text_llm": "3.4 4.3 5.7\n90 107 90\nZr\n0.84 0.25 0.68\nZr\n0.16 0.75 0.32\nAl\n0.57 0.25 0.14\nAl\n0.43 0.75 0.86", + "slices": "Zr Zr Al Al 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o o o 0 2 o o + 0 2 + o + 0 0 + o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o - 1 3 o o - 1 3 o o o 1 1 + o o 2 3 o - - 2 3 o o - 2 2 + o o 3 3 + o o " + }, + { + "local_env": "I4/mmm\nTl (1a) S1[Cu@]23[Cu@@]41S[Cu@]14[Cu@@]3(S2)S1.S1[Cu@]23[Cu@@]41S[Cu@]14[Cu@]3(S2)S1.[Tl].[Tl].[Tl].[Tl].[Tl]\nCu (2d) [Cu]1[S@]23[Cu][S@]45[Cu]6783[S@@]1([Cu][S@]8([Cu]26)[Cu]5)[Cu]47\nS (2e) [Cu]12[Cu@]34[Cu]5[Cu@@]61S1784[Cu@@]42[Cu@@]31[Cu@@]58[Cu@@]674\nS (2e) [Cu]12[Cu]3S42[Cu]1[Cu]34\nCu (4g) [Cu]1[S@]2[Cu]3[Cu]4562[S@]21[Cu][S@]35[Cu][S@]6[Cu]42", + "composition": "Cu6S4Tl", + "cif_symmetrized": "data_Tl(Cu3S2)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 24.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(Cu3S2)2\n_chemical_formula_sum 'Tl2 Cu12 S8'\n_cell_volume 371.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Cu Cu1 8 0.0 0.5 0.13 1.0\n Cu Cu2 4 0.0 0.5 0.25 1.0\n S S3 4 0.0 0.0 0.19 1.0\n S S4 4 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_Tl(Cu3S2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 12.37\n_cell_angle_alpha 99.13\n_cell_angle_beta 99.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(Cu3S2)2\n_chemical_formula_sum 'Tl1 Cu6 S4'\n_cell_volume 185.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.37 0.87 0.74 1.0\n Cu Cu3 1 0.63 0.13 0.26 1.0\n Cu Cu4 1 0.13 0.63 0.26 1.0\n Cu Cu5 1 0.87 0.37 0.74 1.0\n Cu Cu6 1 0.75 0.25 0.5 1.0\n S S7 1 0.42 0.42 0.84 1.0\n S S8 1 0.19 0.19 0.39 1.0\n S S9 1 0.81 0.81 0.61 1.0\n S S10 1 0.58 0.58 0.16 1.0\n", + "zmatrix": "Tl\nCu 1 6.3\nCu 2 2.9 1 162\nCu 1 3.7 2 36 3 -64\nCu 4 2.8 2 46 1 24\nCu 3 2.8 2 90 4 0\nCu 2 2.8 4 46 6 0\nS 3 2.3 6 53 2 130\nS 2 2.4 7 54 5 46\nS 7 2.4 2 54 6 -46\nS 4 2.3 5 53 1 74", + "mbid": "mb-log-kvrh-08390", + "atom_sequences": "Tl Cu Cu Cu Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Tl Cu Cu Cu Cu Cu Cu S S S S 3.93 3.93 12.37 99 99 90", + "crystal_text_llm": "3.9 3.9 12.4\n99 99 89\nTl\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.37 0.87 0.74\nCu\n0.63 0.13 0.26\nCu\n0.13 0.63 0.26\nCu\n0.87 0.37 0.74\nCu\n0.75 0.25 0.50\nS\n0.42 0.42 0.84\nS\n0.19 0.19 0.39\nS\n0.81 0.81 0.61\nS\n0.58 0.58 0.16", + "slices": "Tl Cu Cu Cu Cu Cu Cu S S S S 0 7 - - - 0 7 - o - 0 7 o - - 0 7 o o - 0 5 - - - 0 5 - o - 0 2 - - - 0 2 o - - 0 10 - - o 0 10 - o o 0 10 o - o 0 10 o o o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 o o o 0 4 o - o 0 4 o o o 1 8 o o o 1 8 o + o 1 4 o o o 1 6 - o o 1 6 - + o 1 6 o o o 1 6 o + o 1 9 - o o 1 9 o o o 1 2 o o o 2 9 - o o 2 9 o o o 2 5 - o o 2 5 - + o 2 5 o o o 2 5 o + o 2 7 o o o 2 7 o + o 3 10 o - o 3 10 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 8 o o o 3 8 + o o 3 6 o o o 4 10 - o o 4 10 o o o 4 8 o o o 4 8 o + o 5 6 o o o 5 9 o - o 5 9 o o o 5 7 o o o 5 7 + o o 6 8 o o o 6 8 + o o 6 9 o - o 6 9 o o o " + }, + { + "local_env": "Pm-3m\nHo (1a) [Pd]12[Ho@]34[Pd]5[Ho@@]61[Pd@@]17[Ho@]85[Pd@@]53[Ho]39%101[Pd@@]14[Ho@@]42[Pd@@]63[Ho@@]27[Pd@@]94[Ho@@]51[Pd@]8%102\nPd (1b) [Ho]12345[Ho]6789[Pd]%102[Ho]2%11%125[Pd]51[Ho]1%13%144[Pd]36[Ho]3468[Pd]87[Ho]7%159%10[Pd]9%11%133[Ho]3251[Pd]%144[Ho]68%159[Pd]%1273", + "composition": "HoPd", + "cif_symmetrized": "data_HoPd\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural HoPd\n_chemical_formula_sum 'Ho1 Pd1'\n_cell_volume 42.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HoPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoPd\n_chemical_formula_sum 'Ho1 Pd1'\n_cell_volume 42.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ho\nPd 1 3.0", + "mbid": "mb-log-kvrh-08396", + "atom_sequences": "Ho Pd", + "atom_sequences_plusplus": "Ho Pd 3.5 3.5 3.5 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nHo\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", + "slices": "Ho Pd 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Fddd\nO (4c) [Si]O[Si]\nO (4f) [Si]O[Si]\nSi (4g) [O][Si]([O])([O])[O]", + "composition": "O8Si4", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M Fddd\n_cell_length_a 4.76\n_cell_length_b 9.52\n_cell_length_c 14.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 70\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si16 O32'\n_cell_volume 672.56\n_cell_formula_units_Z 16\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x, -y, -z'\n 4 '-x, y, -z'\n 5 '-x+1/4, -y+1/4, -z+1/4'\n 6 'x+1/4, y+1/4, -z+1/4'\n 7 '-x+1/4, y+1/4, z+1/4'\n 8 'x+1/4, -y+1/4, z+1/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 'x+1/2, -y, -z+1/2'\n 12 '-x+1/2, y, -z+1/2'\n 13 '-x+3/4, -y+1/4, -z+3/4'\n 14 'x+3/4, y+1/4, -z+3/4'\n 15 '-x+3/4, y+1/4, z+3/4'\n 16 'x+3/4, -y+1/4, z+3/4'\n 17 'x+1/2, y+1/2, z'\n 18 '-x+1/2, -y+1/2, z'\n 19 'x+1/2, -y+1/2, -z'\n 20 '-x+1/2, y+1/2, -z'\n 21 '-x+3/4, -y+3/4, -z+1/4'\n 22 'x+3/4, y+3/4, -z+1/4'\n 23 '-x+3/4, y+3/4, z+1/4'\n 24 'x+3/4, -y+3/4, z+1/4'\n 25 'x, y+1/2, z+1/2'\n 26 '-x, -y+1/2, z+1/2'\n 27 'x, -y+1/2, -z+1/2'\n 28 '-x, y+1/2, -z+1/2'\n 29 '-x+1/4, -y+3/4, -z+3/4'\n 30 'x+1/4, y+3/4, -z+3/4'\n 31 '-x+1/4, y+3/4, z+3/4'\n 32 'x+1/4, -y+3/4, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 16 0.0 0.0 0.19 1.0\n O O1 16 0.0 0.19 0.5 1.0\n O O2 16 0.12 0.12 0.12 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.32\n_cell_length_c 7.79\n_cell_angle_alpha 82.15\n_cell_angle_beta 72.22\n_cell_angle_gamma 63.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 168.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.06 0.25 0.88 1.0\n Si Si1 1 0.31 0.75 0.38 1.0\n Si Si2 1 0.94 0.75 0.12 1.0\n Si Si3 1 0.69 0.25 0.62 1.0\n O O4 1 0.0 0.0 0.5 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.0 0.0 0.0 1.0\n O O7 1 0.5 0.5 0.5 1.0\n O O8 1 0.44 0.12 0.75 1.0\n O O9 1 0.81 0.38 0.75 1.0\n O O10 1 0.19 0.62 0.25 1.0\n O O11 1 0.56 0.88 0.25 1.0\n", + "zmatrix": "Si\nSi 1 4.6\nSi 2 3.0 1 135\nSi 1 3.0 2 45 3 0\nO 1 3.5 4 85 2 67\nO 2 4.3 5 58 3 75\nO 6 2.7 5 61 2 161\nO 4 1.6 2 0 1 -35\nO 4 1.6 1 22 8 -138\nO 4 1.6 8 109 9 -120\nO 2 1.6 6 7 8 -29\nO 2 1.6 3 22 8 138", + "mbid": "mb-log-kvrh-08404", + "atom_sequences": "Si Si Si Si O O O O O O O O", + "atom_sequences_plusplus": "Si Si Si Si O O O O O O O O 4.76 5.32 7.79 82 72 63", + "crystal_text_llm": "4.8 5.3 7.8\n82 72 63\nSi\n0.06 0.25 0.88\nSi\n0.31 0.75 0.38\nSi\n0.94 0.75 0.12\nSi\n0.69 0.25 0.62\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.50 0.50 0.50\nO\n0.44 0.12 0.75\nO\n0.81 0.38 0.75\nO\n0.19 0.62 0.25\nO\n0.56 0.88 0.25", + "slices": "Si Si Si Si O O O O O O O O 0 6 o o + 0 9 - o o 0 8 o o o 0 5 o o + 1 10 o o o 1 4 o + o 1 7 o o o 1 11 o o o 2 5 + o o 2 11 o o o 2 10 + o o 2 6 + + o 3 8 o o o 3 7 o o o 3 4 + o o 3 9 o o o " + }, + { + "local_env": "Pmmm\nPd (1a) [O][Pd]([O])([O])[O]\nCu (1h) [O][Cu]([O])([O])[O]\nO (2r) [Cu]O[Cu].[Pd][Pd]", + "composition": "CuO2Pd", + "cif_symmetrized": "data_CuPdO2\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 2.97\n_cell_length_b 3.07\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural CuPdO2\n_chemical_formula_sum 'Cu1 Pd1 O2'\n_cell_volume 48.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.26 1.0\n", + "cif_p1": "data_CuPdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 3.07\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPdO2\n_chemical_formula_sum 'Cu1 Pd1 O2'\n_cell_volume 48.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.74 1.0\n O O3 1 0.0 0.5 0.26 1.0\n", + "zmatrix": "Cu\nPd 1 3.4\nO 1 2.0 2 100\nO 1 2.0 2 33 3 -56", + "mbid": "mb-log-kvrh-08409", + "atom_sequences": "Cu Pd O O", + "atom_sequences_plusplus": "Cu Pd O O 2.97 3.07 5.31 90 90 90", + "crystal_text_llm": "3.0 3.1 5.3\n90 90 90\nCu\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.00 0.50 0.74\nO\n0.00 0.50 0.26", + "slices": "Cu Pd O O 0 3 o o o 0 3 + o o 0 2 o o o 0 2 + o o 1 2 o - - 1 2 o o - 1 3 o - o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nNi (2a) [Th]12P3[Th]4[P@@]51[Ni]1634[P@]32[Th]5P6[Th]13\nP (2b) [Th]P12([Th])[Ni][Th@]34[Ni]2[Th@@]3([Ni]1)[Ni]4\nTh (2c) [Ni]12P3[Ni]4P5[Ni]678P2[Ni]296P6[Ni]%10P1[Ni@@]13[P@]34[Th]4%1172[P@]%101[Ni]3P1[Ni]964[Ni]58%111\nP (2c) [Ni]P123[Th]4[Ni@]56[Th]3[Ni@]36[Th]2[Ni@@]23[Th]1[Ni@@]452\nNi (2c) [P][Ni]([P])([P])([P])[P]", + "composition": "Ni4P4Th2", + "cif_symmetrized": "data_Th(NiP)2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Th(NiP)2\n_chemical_formula_sum 'Th2 Ni4 P4'\n_cell_volume 152.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 2 0.0 0.5 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Ni Ni2 2 0.0 0.5 0.39 1.0\n P P3 2 0.0 0.0 0.5 1.0\n P P4 2 0.0 0.5 0.13 1.0\n", + "cif_p1": "data_Th(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(NiP)2\n_chemical_formula_sum 'Th2 Ni4 P4'\n_cell_volume 152.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.75 1.0\n Th Th1 1 0.25 0.25 0.25 1.0\n Ni Ni2 1 0.75 0.75 0.39 1.0\n Ni Ni3 1 0.25 0.25 0.61 1.0\n Ni Ni4 1 0.25 0.75 0.0 1.0\n Ni Ni5 1 0.75 0.25 0.0 1.0\n P P6 1 0.25 0.25 0.87 1.0\n P P7 1 0.75 0.75 0.13 1.0\n P P8 1 0.75 0.25 0.5 1.0\n P P9 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Th\nTh 1 5.4\nNi 2 3.2 1 34\nNi 1 3.2 2 34 3 180\nNi 2 3.0 3 82 4 151\nNi 5 2.9 2 61 3 85\nP 4 2.3 1 66 3 180\nP 3 2.3 6 30 5 -49\nP 3 2.3 4 39 2 -90\nP 3 2.3 4 39 9 180", + "mbid": "mb-log-kvrh-08410", + "atom_sequences": "Th Th Ni Ni Ni Ni P P P P", + "atom_sequences_plusplus": "Th Th Ni Ni Ni Ni P P P P 4.11 4.11 9.02 90 90 90", + "crystal_text_llm": "4.1 4.1 9.0\n90 90 90\nTh\n0.75 0.75 0.75\nTh\n0.25 0.25 0.25\nNi\n0.75 0.75 0.39\nNi\n0.25 0.25 0.61\nNi\n0.25 0.75 0.00\nNi\n0.75 0.25 0.00\nP\n0.25 0.25 0.87\nP\n0.75 0.75 0.13\nP\n0.75 0.25 0.50\nP\n0.25 0.75 0.50", + "slices": "Th Th Ni Ni Ni Ni P P P P 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 9 o o o 0 9 + o o 0 4 o o + 0 4 + o + 0 8 o o o 0 8 o + o 0 5 o o + 0 5 o + + 0 2 o o o 0 7 o o + 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 - o o 1 5 o o o 1 8 - o o 1 8 o o o 1 4 o - o 1 4 o o o 1 9 o - o 1 9 o o o 1 6 o o - 1 3 o o o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 o + o 2 7 o o o 3 8 - o o 3 8 o o o 3 9 o - o 3 9 o o o 3 6 o o o 4 7 - o o 4 7 o o o 4 6 o o - 4 6 o + - 5 6 o o - 5 6 + o - 5 7 o - o 5 7 o o o " + }, + { + "local_env": "I4/mcm\nFe (2a) [Sn]1[Sn]2[Fe]345[Fe]6782[Fe]1([Sn][Sn]58)([Sn]6[Sn]4)[Sn]7[Sn]3\nSn (4h) [Sn]1[Fe]2345[Sn]6[Sn@@]73[Fe]3895[Sn]2[Sn]2[Fe]5%10%111[Sn@]43[Fe]12%11([Sn@@]%10([Sn]65)[Sn]1[Sn]78)[Sn]9.[Sn]", + "composition": "Fe2Sn4", + "cif_symmetrized": "data_FeSn2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural FeSn2\n_chemical_formula_sum 'Fe4 Sn8'\n_cell_volume 232.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.25 1.0\n Sn Sn1 8 0.16 0.34 0.5 1.0\n", + "cif_p1": "data_FeSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.38\n_cell_length_c 5.38\n_cell_angle_alpha 75.8\n_cell_angle_beta 60.31\n_cell_angle_gamma 60.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSn2\n_chemical_formula_sum 'Fe2 Sn4'\n_cell_volume 116.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.0 0.0 1.0\n Sn Sn2 1 0.34 0.5 0.82 1.0\n Sn Sn3 1 0.66 0.5 0.18 1.0\n Sn Sn4 1 0.84 0.82 0.5 1.0\n Sn Sn5 1 0.16 0.18 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 2.7\nSn 1 4.7 2 106\nSn 1 2.8 3 38 2 115\nSn 3 3.4 4 64 1 149\nSn 1 2.8 2 62 4 51", + "mbid": "mb-log-kvrh-08421", + "atom_sequences": "Fe Fe Sn Sn Sn Sn", + "atom_sequences_plusplus": "Fe Fe Sn Sn Sn Sn 5.33 5.38 5.38 75 60 60", + "crystal_text_llm": "5.3 5.4 5.4\n75 60 60\nFe\n0.75 0.00 0.00\nFe\n0.25 0.00 0.00\nSn\n0.34 0.50 0.82\nSn\n0.66 0.50 0.18\nSn\n0.84 0.82 0.50\nSn\n0.16 0.18 0.50", + "slices": "Fe Fe Sn Sn Sn Sn 0 4 o - - 0 4 o - o 0 3 o - o 0 3 o o o 0 1 o o o 0 1 + o o 0 2 o o - 0 2 + - - 0 5 o o o 0 5 + o - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - - 1 3 - o o 1 3 o - o 1 5 o o - 1 5 o o o 2 5 o o o 2 5 o o + 2 5 + o o 2 5 o + o 2 4 - o o 2 4 - o + 2 4 o - o 2 4 o o o 2 3 - o + 2 3 o o o 2 3 o o + 3 5 o o o 3 5 o + o 3 5 + o - 3 5 + o o 3 4 o - o 3 4 - o o 3 4 o o - 3 4 o o o 4 5 + o o 4 5 o + o 4 5 + + o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Ce]O[Ce]2O[Ce](O[Ce]1)O2\nCd (2b) [Cd]1[As]2[Cd]3[Cd]4562[As]1[Cd]4[As]6[Cd][As]35\nAs (2c) [Cd]1[Cd]2[As]3[Cd]1[Cd]23.[Ce]1O[Ce]O[Ce]O[Ce]O1\nCe (2c) [O][Ce]([O])([O])[O]", + "composition": "As2Cd2Ce2O2", + "cif_symmetrized": "data_CeCdAsO\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural CeCdAsO\n_chemical_formula_sum 'Ce2 Cd2 As2 O2'\n_cell_volume 160.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 2 0.0 0.5 0.87 1.0\n Cd Cd1 2 0.0 0.0 0.5 1.0\n As As2 2 0.0 0.5 0.3 1.0\n O O3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CeCdAsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeCdAsO\n_chemical_formula_sum 'Ce2 Cd2 As2 O2'\n_cell_volume 160.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce6 1 0.75 0.75 0.87 1.0\n Ce Ce7 1 0.25 0.25 0.13 1.0\n Cd Cd4 1 0.75 0.25 0.5 1.0\n Cd Cd5 1 0.25 0.75 0.5 1.0\n As As2 1 0.25 0.25 0.7 1.0\n As As3 1 0.75 0.75 0.3 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ce\nCe 1 7.5\nCd 1 4.0 2 21\nCd 3 2.9 1 69 2 0\nAs 3 2.8 4 58 1 61\nAs 3 2.8 4 58 2 61\nO 2 2.4 6 72 3 -107\nO 2 2.4 7 76 6 75", + "mbid": "mb-log-kvrh-08422", + "atom_sequences": "Ce Ce Cd Cd As As O O", + "atom_sequences_plusplus": "Ce Ce Cd Cd As As O O 4.16 4.16 9.25 90 90 90", + "crystal_text_llm": "4.2 4.2 9.3\n90 90 90\nCe\n0.75 0.75 0.87\nCe\n0.25 0.25 0.13\nCd\n0.75 0.25 0.50\nCd\n0.25 0.75 0.50\nAs\n0.25 0.25 0.70\nAs\n0.75 0.75 0.30\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", + "slices": "Ce Ce Cd Cd As As O O 0 7 o o + 0 7 + o + 0 6 o o + 0 6 o + + 0 4 + + o 0 4 + o o 0 4 o + o 0 4 o o o 1 6 - o o 1 6 o o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o - o 1 5 - o o 1 5 - - o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - o 2 5 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o + o 4 6 - o + 4 6 o o + 4 7 o - + 4 7 o o + 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o + o " + }, + { + "local_env": "P6_222\nMo (3a) [Sn][Mo]12([Sn])[Sn]3[Mo]4562[Sn]1[Sn]5[Mo]6([Sn]34)([Sn])[Sn]\nMo (3c) [Sn][Mo]12([Sn])[Sn]3[Mo]4562[Sn]1[Sn]5[Mo]6([Sn]34)([Sn])[Sn]\nSn (6f) [Sn]1[Mo]234[Sn]5[Sn@]62[Mo]274[Sn@]43[Mo]381[Sn]5[Sn@]13[Mo]48([Sn]7)[Sn]1[Sn]62.[Sn]\nSn (6j) [Sn][Mo]1234[Sn][Sn][Mo]567([Sn@]84[Mo]493([Sn]1)[Sn]2[Sn][Mo]58([Sn]9)([Sn]6[Sn]4)[Sn]7)[Sn]", + "composition": "Mo6Sn12", + "cif_symmetrized": "data_Sn2Mo\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 14.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural Sn2Mo\n_chemical_formula_sum 'Sn12 Mo6'\n_cell_volume 381.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 6 0.0 0.5 0.06 1.0\n Sn Sn1 6 0.17 0.34 0.5 1.0\n Mo Mo2 3 0.0 0.0 0.0 1.0\n Mo Mo3 3 0.0 0.5 0.67 1.0\n", + "cif_p1": "data_Sn2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 14.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Mo\n_chemical_formula_sum 'Sn12 Mo6'\n_cell_volume 381.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn6 1 0.5 0.0 0.4 1.0\n Sn Sn7 1 0.5 0.5 0.73 1.0\n Sn Sn8 1 0.0 0.5 0.06 1.0\n Sn Sn9 1 0.5 0.0 0.6 1.0\n Sn Sn10 1 0.5 0.5 0.94 1.0\n Sn Sn11 1 0.0 0.5 0.27 1.0\n Sn Sn12 1 0.17 0.34 0.5 1.0\n Sn Sn13 1 0.83 0.17 0.83 1.0\n Sn Sn14 1 0.34 0.17 0.17 1.0\n Sn Sn15 1 0.66 0.83 0.17 1.0\n Sn Sn16 1 0.17 0.83 0.83 1.0\n Sn Sn17 1 0.83 0.66 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.0 0.0 0.33 1.0\n Mo Mo2 1 0.0 0.0 0.67 1.0\n Mo Mo3 1 0.5 0.0 0.0 1.0\n Mo Mo4 1 0.5 0.5 0.33 1.0\n Mo Mo5 1 0.0 0.5 0.67 1.0\n", + "zmatrix": "Sn\nSn 1 5.5\nSn 1 6.8 2 108\nSn 1 3.0 2 30 3 -158\nSn 2 3.0 4 123 1 180\nSn 3 3.0 1 45 4 0\nSn 4 3.5 1 65 6 0\nSn 2 3.5 5 65 4 -30\nSn 6 3.5 3 65 1 0\nSn 9 3.2 6 63 3 76\nSn 2 3.5 5 65 7 60\nSn 7 3.2 4 63 1 -76\nMo 9 2.9 3 53 6 143\nMo 9 2.9 7 29 6 -90\nMo 7 2.9 2 51 4 68\nMo 13 2.8 9 61 10 100\nMo 14 2.8 10 31 9 123\nMo 15 2.8 11 31 7 -32", + "mbid": "mb-log-kvrh-08438", + "atom_sequences": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Mo Mo Mo Mo Mo Mo", + "atom_sequences_plusplus": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Mo Mo Mo Mo Mo Mo 5.54 5.54 14.34 90 90 120", + "crystal_text_llm": "5.5 5.5 14.3\n90 90 119\nSn\n0.50 0.00 0.40\nSn\n0.50 0.50 0.73\nSn\n0.00 0.50 0.06\nSn\n0.50 0.00 0.60\nSn\n0.50 0.50 0.94\nSn\n0.00 0.50 0.27\nSn\n0.17 0.34 0.50\nSn\n0.83 0.17 0.83\nSn\n0.34 0.17 0.17\nSn\n0.66 0.83 0.17\nSn\n0.17 0.83 0.83\nSn\n0.83 0.66 0.50\nMo\n0.00 0.00 0.00\nMo\n0.00 0.00 0.33\nMo\n0.00 0.00 0.67\nMo\n0.50 0.00 0.00\nMo\n0.50 0.50 0.33\nMo\n0.00 0.50 0.67", + "slices": "Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Mo Mo Mo Mo Mo Mo 0 5 o - o 0 5 + o o 0 11 - - o 0 11 o - o 0 11 o o o 0 16 o o o 0 16 o - o 0 13 o o o 0 13 + o o 0 6 o o o 0 6 o - o 0 6 + o o 0 3 o o o 1 14 o o o 1 14 + + o 1 7 - o o 1 7 o + o 1 7 o o o 1 3 o + o 1 3 o o o 1 17 o o o 1 17 + o o 1 10 o o o 1 10 o - o 1 10 + o o 1 4 o o o 2 15 - o o 2 15 o + o 2 8 - o o 2 8 o o o 2 8 o + o 2 9 - - o 2 9 - o o 2 9 o o o 2 12 o + o 2 12 o o o 2 4 - o - 2 4 o o - 2 5 o o o 3 11 - - o 3 11 o - o 3 11 o o o 3 17 o - o 3 17 + o o 3 6 o o o 3 6 o - o 3 6 + o o 3 14 o o o 3 14 + o o 4 7 - o o 4 7 o + o 4 7 o o o 4 12 o o + 4 12 + + + 4 10 o o o 4 10 o - o 4 10 + o o 4 15 o + + 4 15 o o + 5 8 - o o 5 8 o o o 5 8 o + o 5 9 - - o 5 9 - o o 5 9 o o o 5 13 o + o 5 13 o o o 5 16 - o o 5 16 o o o 6 17 o o o 6 11 - o o 6 11 - - o 6 11 o o o 6 13 o o o 6 14 o o o 6 16 o o o 7 15 o o + 7 10 o - o 7 10 + - o 7 10 + o o 7 14 + o o 7 12 + o + 7 17 + o o 8 12 o o o 8 13 o o o 8 9 - - o 8 9 o o o 8 9 o - o 8 16 o o o 8 15 o o o 9 15 o + o 9 16 o o o 9 12 + + o 9 13 + + o 10 17 o o o 10 14 o + o 10 12 o + + 10 15 o + + 11 16 o o o 11 17 + o o 11 13 + + o 11 14 + + o 12 15 - o o 12 15 o o o 13 16 - - o 13 16 o o o 14 17 o o o 14 17 o - o " + }, + { + "local_env": "Immm\nMn (1a) B1=B[B@]23[Mn]456789[B@]1(B4B26)[B@]15B9B8[B@@]37B=B1\nB (4l) [B]1[Mn]2B3[B]41B2[Mn]1B4[Mn]31", + "composition": "B4Mn", + "cif_symmetrized": "data_MnB4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.95\n_cell_length_b 4.63\n_cell_length_c 5.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural MnB4\n_chemical_formula_sum 'Mn2 B8'\n_cell_volume 73.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n B B1 8 0.0 0.2 0.34 1.0\n", + "cif_p1": "data_MnB4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 88.72\n_cell_angle_beta 67.39\n_cell_angle_gamma 67.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnB4\n_chemical_formula_sum 'Mn1 B4'\n_cell_volume 36.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.86 0.54 1.0\n B B1 1 0.2 0.46 0.14 1.0\n B B2 1 0.2 0.14 0.46 1.0\n B B3 1 0.8 0.54 0.86 1.0\n", + "zmatrix": "Mn\nB 1 5.6\nB 1 2.2 2 16\nB 3 1.7 1 67 2 -25\nB 2 1.7 4 64 3 -180", + "mbid": "mb-log-kvrh-08445", + "atom_sequences": "Mn B B B B", + "atom_sequences_plusplus": "Mn B B B B 2.95 3.84 3.84 88 67 67", + "crystal_text_llm": "3.0 3.8 3.8\n88 67 67\nMn\n0.00 0.00 0.00\nB\n0.80 0.86 0.54\nB\n0.20 0.46 0.14\nB\n0.20 0.14 0.46\nB\n0.80 0.54 0.86", + "slices": "Mn B B B B 0 4 - - - 0 4 o - - 0 4 - o - 0 1 - - - 0 1 - - o 0 1 o - - 0 2 o - o 0 2 - o o 0 2 o o o 0 3 - o o 0 3 o o - 0 3 o o o 1 4 o o o 1 3 o + o 1 3 + + o 1 2 + o o 2 3 o o o 2 4 - o - 2 4 o o - 3 4 - o o " + }, + { + "local_env": "Cmc2_1\nO (4a) [B]O[B]\nO (8b) [B]O[B].[B]\nB (8b) [O][B]([O])([O])[O]", + "composition": "B8O12", + "cif_symmetrized": "data_B2O3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 7.88\n_cell_length_b 4.67\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B8 O12'\n_cell_volume 153.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 8 0.17 0.34 0.07 1.0\n O O1 8 0.21 0.37 0.42 1.0\n O O2 4 0.0 0.26 0.0 1.0\n", + "cif_p1": "data_B2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 7.88\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B8 O12'\n_cell_volume 153.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.34 0.83 0.43 1.0\n B B1 1 0.66 0.17 0.93 1.0\n B B2 1 0.66 0.83 0.93 1.0\n B B3 1 0.34 0.17 0.43 1.0\n B B4 1 0.84 0.33 0.43 1.0\n B B5 1 0.16 0.67 0.93 1.0\n B B6 1 0.16 0.33 0.93 1.0\n B B7 1 0.84 0.67 0.43 1.0\n O O8 1 0.76 0.5 0.5 1.0\n O O9 1 0.24 0.5 1.0 1.0\n O O10 1 0.63 0.21 0.58 1.0\n O O11 1 0.37 0.79 0.08 1.0\n O O12 1 0.37 0.21 0.08 1.0\n O O13 1 0.63 0.79 0.58 1.0\n O O14 1 0.26 0.0 0.5 1.0\n O O15 1 0.74 0.0 1.0 1.0\n O O16 1 0.13 0.71 0.58 1.0\n O O17 1 0.87 0.29 0.08 1.0\n O O18 1 0.87 0.71 0.08 1.0\n O O19 1 0.13 0.29 0.58 1.0\n", + "zmatrix": "B\nB 1 5.9\nB 1 2.6 2 64\nB 2 2.6 1 64 3 -180\nB 2 2.6 4 63 3 -55\nB 1 2.6 3 63 4 55\nB 6 2.6 4 30 2 -61\nB 5 2.6 3 30 1 61\nO 8 1.4 5 20 2 -33\nO 6 1.4 7 20 9 -68\nO 2 1.5 4 33 5 -9\nO 1 1.5 8 79 9 -92\nO 4 1.5 11 105 5 20\nO 3 1.5 1 33 8 9\nO 4 1.4 11 113 13 127\nO 2 1.4 11 116 15 61\nO 6 1.5 1 30 14 -142\nO 5 1.5 13 59 11 141\nO 8 1.5 12 59 14 -141\nO 7 1.5 4 30 15 -106", + "mbid": "mb-log-kvrh-08451", + "atom_sequences": "B B B B B B B B O O O O O O O O O O O O", + "atom_sequences_plusplus": "B B B B B B B B O O O O O O O O O O O O 4.67 7.88 4.17 90 90 90", + "crystal_text_llm": "4.7 7.9 4.2\n90 90 90\nB\n0.34 0.83 0.43\nB\n0.66 0.17 0.93\nB\n0.66 0.83 0.93\nB\n0.34 0.17 0.43\nB\n0.84 0.33 0.43\nB\n0.16 0.67 0.93\nB\n0.16 0.33 0.93\nB\n0.84 0.67 0.43\nO\n0.76 0.50 0.50\nO\n0.24 0.50 1.00\nO\n0.63 0.21 0.58\nO\n0.37 0.79 0.08\nO\n0.37 0.21 0.08\nO\n0.63 0.79 0.58\nO\n0.26 0.00 0.50\nO\n0.74 0.00 1.00\nO\n0.13 0.71 0.58\nO\n0.87 0.29 0.08\nO\n0.87 0.71 0.08\nO\n0.13 0.29 0.58", + "slices": "B B B B O O O O O O 0 6 o + o 0 4 o o o 0 7 o o o 0 9 o o o 1 6 o o o 1 8 - o o 1 5 o o o 1 7 - - o 2 9 o o o 2 7 - o o 2 8 - o - 2 5 o o o 3 4 o o o 3 9 o o + 3 8 o o o 3 6 o o o " + }, + { + "local_env": "P4/nmm\nCu (2a) [Sb]12[Cu@]34[Cu]5[Cu@@]61[Cu@]12[Cu]2785[Cu]3[Cu@@]3([Sb]42)[Cu@@]27[Sb]6[Cu@]12[Sb]83\nSb (2c) [Cu][Sb]1[Cu]234[Cu]51([Cu]2)[Cu][Cu@@]15[Cu@]4([Cu]3)[Cu]1\nCu (2c) [Sb][Cu]1234[Sb]5[Cu]673[Cu]32([Cu]21([Cu]456[Sb]2)[Sb]3)[Sb]7", + "composition": "Cu4Sb2", + "cif_symmetrized": "data_Cu2Sb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Cu2Sb\n_chemical_formula_sum 'Cu4 Sb2'\n_cell_volume 98.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.0 0.5 0.73 1.0\n Sb Sb2 2 0.0 0.5 0.3 1.0\n", + "cif_p1": "data_Cu2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2Sb\n_chemical_formula_sum 'Cu4 Sb2'\n_cell_volume 98.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75 0.25 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.0 1.0\n Cu Cu2 1 0.25 0.25 0.27 1.0\n Cu Cu3 1 0.75 0.75 0.73 1.0\n Sb Sb4 1 0.25 0.25 0.7 1.0\n Sb Sb5 1 0.75 0.75 0.3 1.0\n", + "zmatrix": "Cu\nCu 1 2.8\nCu 1 2.6 2 57\nCu 3 4.0 1 94 2 -92\nSb 3 2.7 4 45 1 147\nSb 4 2.7 1 24 2 -48", + "mbid": "mb-log-kvrh-08485", + "atom_sequences": "Cu Cu Cu Cu Sb Sb", + "atom_sequences_plusplus": "Cu Cu Cu Cu Sb Sb 4.01 4.01 6.15 90 90 90", + "crystal_text_llm": "4.0 4.0 6.1\n90 90 90\nCu\n0.75 0.25 0.00\nCu\n0.25 0.75 0.00\nCu\n0.25 0.25 0.27\nCu\n0.75 0.75 0.73\nSb\n0.25 0.25 0.70\nSb\n0.75 0.75 0.30", + "slices": "Cu Cu Cu Cu Sb Sb 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 4 o o - 0 4 + o - 0 2 o o o 0 2 + o o 0 3 o - - 0 3 o o - 0 5 o - o 0 5 o o o 1 3 - o - 1 3 o o - 1 5 - o o 1 5 o o o 1 4 o o - 1 4 o + - 1 2 o o o 1 2 o + o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 4 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 4 + + o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nSn (2c) [Cu]1234[Cu]567[Cu@@]83[Cu@@]39[Cu@@]%102[Cu@@]21[Cu@@]16[Cu@@]67[Cu@@]83[Cu@]39[Cu]7%102[Sn]45[Cu]1637\nCu (6h) [Cu@@]123[Cu@@]45[Sn@@]61[Cu]178[Sn@@]95[Cu]5%10%11[Sn@]24[Cu]245[Sn@@]53[Cu]361[Cu]125[Cu]79%10[Cu]8%11431", + "composition": "Cu6Sn2", + "cif_symmetrized": "data_Cu3Sn\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Cu3Sn\n_chemical_formula_sum 'Cu6 Sn2'\n_cell_volume 115.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 6 0.16 0.31 0.75 1.0\n Sn Sn1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Cu3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Sn\n_chemical_formula_sum 'Cu6 Sn2'\n_cell_volume 115.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.16 0.84 0.75 1.0\n Cu Cu1 1 0.31 0.16 0.25 1.0\n Cu Cu2 1 0.84 0.69 0.25 1.0\n Cu Cu3 1 0.16 0.31 0.75 1.0\n Cu Cu4 1 0.69 0.84 0.75 1.0\n Cu Cu5 1 0.84 0.16 0.25 1.0\n Sn Sn6 1 0.33 0.67 0.25 1.0\n Sn Sn7 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.8\nCu 2 2.9 1 72\nCu 2 2.6 1 32 3 121\nCu 3 2.6 4 48 1 46\nCu 2 2.9 3 60 4 -125\nSn 4 2.8 5 58 1 69\nSn 2 2.8 3 58 6 69", + "mbid": "mb-log-kvrh-08488", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Sn Sn", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Sn Sn 5.54 5.54 4.35 90 90 120", + "crystal_text_llm": "5.5 5.5 4.3\n90 90 120\nCu\n0.16 0.84 0.75\nCu\n0.31 0.16 0.25\nCu\n0.84 0.69 0.25\nCu\n0.16 0.31 0.75\nCu\n0.69 0.84 0.75\nCu\n0.84 0.16 0.25\nSn\n0.33 0.67 0.25\nSn\n0.67 0.33 0.75", + "slices": "Cu Cu Cu Cu Cu Cu Sn Sn 0 2 - o o 0 2 - o + 0 7 - o o 0 7 o + o 0 3 o + o 0 3 o o o 0 4 - o o 0 4 o o o 0 6 o o o 0 6 o o + 0 1 o + o 0 1 o + + 1 2 - - o 1 2 o o o 1 3 o o - 1 3 o o o 1 6 o o o 1 6 o - o 1 5 - o o 1 5 o o o 1 7 o o - 1 7 o o o 2 7 o o - 2 7 o o o 2 6 o o o 2 6 + o o 2 4 o o - 2 4 o o o 2 5 o + o 2 5 o o o 3 5 - o o 3 5 - o + 3 4 - - o 3 4 o o o 3 7 - o o 3 7 o o o 3 6 o o o 3 6 o o + 4 6 o o o 4 6 o o + 4 7 o + o 4 7 o o o 4 5 o + o 4 5 o + + 5 6 o - o 5 6 + o o 5 7 o o - 5 7 o o o " + }, + { + "local_env": "P4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nCa (1d) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (2f) O1[Cu]234[Ca][Cu]1([Ca]2)([Ca]3)[Ca]4", + "composition": "CaCuO2", + "cif_symmetrized": "data_CaCuO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca1 Cu1 O2'\n_cell_volume 48.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_CaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca1 Cu1 O2'\n_cell_volume 48.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Ca\nCu 1 3.2\nO 2 1.9 1 52\nO 2 1.9 1 52 3 126", + "mbid": "mb-log-kvrh-08492", + "atom_sequences": "Ca Cu O O", + "atom_sequences_plusplus": "Ca Cu O O 3.21 3.87 3.87 90 90 90", + "crystal_text_llm": "3.2 3.9 3.9\n90 90 90\nCa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00", + "slices": "Ca Cu O O 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "Cmcm\nY (2c) [Ge]1[Ge][Y]23([Ge]1)([Ge][Ge][Ge]2)[Ge]1[Ge][Ge]3[Ge]1\nGe (2c) [Ge][Y]1[Ge][Ge]2([Ge][Y]1[Ge]2)[Ge]\nGe (2c) [Ge][Y]1[Ge][Ge]2([Ge][Y]1[Ge]2)[Ge]\nGe (2c) [Y]1234[Y@]56[Y@]71[Ge@]15[Ge@]52[Y]284[Ge@]31[Y@]62[Y@@]758", + "composition": "Ge6Y2", + "cif_symmetrized": "data_YGe3\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.05\n_cell_length_b 21.03\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural YGe3\n_chemical_formula_sum 'Y4 Ge12'\n_cell_volume 336.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.42 0.75 1.0\n Ge Ge1 4 0.0 0.04 0.75 1.0\n Ge Ge2 4 0.0 0.19 0.25 1.0\n Ge Ge3 4 0.0 0.31 0.25 1.0\n", + "cif_p1": "data_YGe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 4.05\n_cell_length_c 10.71\n_cell_angle_alpha 100.91\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGe3\n_chemical_formula_sum 'Y2 Ge6'\n_cell_volume 168.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.25 0.58 0.16 1.0\n Y Y7 1 0.75 0.42 0.84 1.0\n Ge Ge0 1 0.25 0.19 0.38 1.0\n Ge Ge1 1 0.75 0.81 0.62 1.0\n Ge Ge2 1 0.75 0.04 0.08 1.0\n Ge Ge3 1 0.25 0.96 0.92 1.0\n Ge Ge4 1 0.75 0.69 0.38 1.0\n Ge Ge5 1 0.25 0.31 0.62 1.0\n", + "zmatrix": "Y\nY 1 7.6\nGe 1 3.0 2 30\nGe 2 3.0 3 47 1 0\nGe 1 3.0 3 77 4 105\nGe 2 3.0 4 77 3 -105\nGe 4 2.5 3 48 1 -28\nGe 3 2.5 4 48 2 28", + "mbid": "mb-log-kvrh-08493", + "atom_sequences": "Y Y Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Y Y Ge Ge Ge Ge Ge Ge 3.94 4.05 10.71 100 90 90", + "crystal_text_llm": "3.9 4.1 10.7\n100 90 90\nY\n0.25 0.58 0.16\nY\n0.75 0.42 0.84\nGe\n0.25 0.19 0.38\nGe\n0.75 0.81 0.62\nGe\n0.75 0.04 0.08\nGe\n0.25 0.96 0.92\nGe\n0.75 0.69 0.38\nGe\n0.25 0.31 0.62", + "slices": "Y Y Ge Ge Ge Ge Ge Ge 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 6 - o o 0 6 o o o 0 5 o - - 0 5 o o - 0 2 o o o 0 2 o + o 1 7 o o o 1 7 + o o 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 3 o - o 1 3 o o o 1 4 o o + 1 4 o + + 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 7 o o o 3 7 o o o 3 7 o + o 3 7 + o o 3 7 + + o 3 6 o o o 4 5 o - - 4 5 + - - " + }, + { + "local_env": "P-1\nCu (1a) [O][Cu]([O])([O])[O].[O].[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Cu]\nO (2i) [V]O[Cu]", + "composition": "CuO6V2", + "cif_symmetrized": "data_V2CuO6\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 3.6\n_cell_length_b 4.93\n_cell_length_c 6.6\n_cell_angle_alpha 70.57\n_cell_angle_beta 86.89\n_cell_angle_gamma 71.56\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural V2CuO6\n_chemical_formula_sum 'V2 Cu1 O6'\n_cell_volume 104.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.18 0.61 0.66 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 2 0.03 0.93 0.73 1.0\n O O3 2 0.28 0.31 0.89 1.0\n O O4 2 0.31 0.39 0.43 1.0\n", + "cif_p1": "data_V2CuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 5.1\n_cell_length_c 6.6\n_cell_angle_alpha 73.54\n_cell_angle_beta 109.43\n_cell_angle_gamma 138.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CuO6\n_chemical_formula_sum 'V2 Cu1 O6'\n_cell_volume 104.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.79 0.18 0.34 1.0\n V V1 1 0.21 0.82 0.66 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O3 1 0.97 0.03 0.27 1.0\n O O4 1 0.03 0.97 0.73 1.0\n O O5 1 0.59 0.28 0.11 1.0\n O O6 1 0.41 0.72 0.89 1.0\n O O7 1 0.7 0.31 0.57 1.0\n O O8 1 0.3 0.69 0.43 1.0\n", + "zmatrix": "V\nV 1 6.7\nCu 1 3.3 2 67\nO 1 1.7 3 117 2 -179\nO 2 1.7 3 147 1 -178\nO 1 1.7 3 28 4 76\nO 2 1.7 5 107 1 -135\nO 1 2.1 6 101 4 179\nO 2 2.1 7 101 8 -3", + "mbid": "mb-log-kvrh-08495", + "atom_sequences": "V V Cu O O O O O O", + "atom_sequences_plusplus": "V V Cu O O O O O O 4.93 5.1 6.6 73 109 138", + "crystal_text_llm": "4.9 5.1 6.6\n73 109 138\nV\n0.79 0.18 0.34\nV\n0.21 0.82 0.66\nCu\n0.00 0.00 0.00\nO\n0.97 0.03 0.27\nO\n0.03 0.97 0.73\nO\n0.59 0.28 0.11\nO\n0.41 0.72 0.89\nO\n0.70 0.31 0.57\nO\n0.30 0.69 0.43", + "slices": "V V Cu O O O O O O 0 8 o - o 0 8 + o o 0 5 o o o 0 7 o o o 0 3 o o o 1 7 - o o 1 7 o + o 1 4 o o o 1 8 o o o 1 6 o o o 2 6 - - - 2 3 - o o 2 4 o - - 2 5 o o o " + }, + { + "local_env": "I4/mcm\nB (2a) [Mo]1234[B@]56[Mo]782[Mo]29%101[Mo]1%11%123[Mo]3%1345[Mo]467([B@@]9%113)[Mo]38%10[B@@]21[Mo]%12%1343\nMo (4h) [Mo]12[Mo]345[Mo@@]62[B@]23[Mo]374[Mo]485[B@@]51[Mo]19%10[Mo]%11%12%136[B@]69[Mo]923[Mo]2781[Mo]145[B@]%10%11[Mo@@]%121[Mo]%13692", + "composition": "B2Mo4", + "cif_symmetrized": "data_BMo2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural BMo2\n_chemical_formula_sum 'B4 Mo8'\n_cell_volume 147.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.0 0.25 1.0\n Mo Mo1 8 0.17 0.33 0.5 1.0\n", + "cif_p1": "data_BMo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 105.66\n_cell_angle_beta 105.66\n_cell_angle_gamma 117.41\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo2\n_chemical_formula_sum 'B2 Mo4'\n_cell_volume 73.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.75 0.0 1.0\n B B1 1 0.25 0.25 0.0 1.0\n Mo Mo2 1 0.83 0.33 0.16 1.0\n Mo Mo3 1 0.17 0.67 0.84 1.0\n Mo Mo4 1 0.67 0.83 0.5 1.0\n Mo Mo5 1 0.33 0.17 0.5 1.0\n", + "zmatrix": "B\nB 1 2.4\nMo 2 2.4 1 60\nMo 2 4.0 1 107 3 103\nMo 2 2.4 1 60 3 90\nMo 2 2.4 5 69 4 -49", + "mbid": "mb-log-kvrh-08498", + "atom_sequences": "B B Mo Mo Mo Mo", + "atom_sequences_plusplus": "B B Mo Mo Mo Mo 4.6 4.6 4.6 105 105 117", + "crystal_text_llm": "4.6 4.6 4.6\n105 105 117\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00\nMo\n0.83 0.33 0.16\nMo\n0.17 0.67 0.84\nMo\n0.67 0.83 0.50\nMo\n0.33 0.17 0.50", + "slices": "B B Mo Mo Mo Mo 0 5 o o - 0 5 + + o 0 1 o o o 0 1 + + o 0 3 o o - 0 3 + o - 0 2 o + o 0 2 o o o 0 4 o o - 0 4 o o o 1 4 - - - 1 4 o o o 1 3 o o - 1 3 o - - 1 2 - o o 1 2 o o o 1 5 o o - 1 5 o o o 2 5 o o - 2 5 + o o 2 3 o - - 2 3 + o - 2 3 + o o 2 4 o o o 2 4 o - - 3 4 - o o 3 4 o o + 3 5 o + + 3 5 o o o 4 5 o + o 4 5 o o o 4 5 + + o " + }, + { + "local_env": "I4_1/a\nAl (2a) [AlH4]\nLi (2b) [H].[H].[H].[H].[H].[H].[H].[H].[Li]\nH (8f) [Li].[Li].[AlH]", + "composition": "Al2H8Li2", + "cif_symmetrized": "data_LiAlH4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 10.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural LiAlH4\n_chemical_formula_sum 'Li4 Al4 H16'\n_cell_volume 213.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Al Al1 4 0.0 0.0 0.0 1.0\n H H2 16 0.17 0.25 0.33 1.0\n", + "cif_p1": "data_LiAlH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 6.05\n_cell_angle_alpha 112.23\n_cell_angle_beta 112.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlH4\n_chemical_formula_sum 'Li2 Al2 H8'\n_cell_volume 106.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.62 0.88 0.25 1.0\n Li Li1 1 0.38 0.12 0.75 1.0\n Al Al2 1 0.12 0.38 0.25 1.0\n Al Al3 1 0.88 0.62 0.75 1.0\n H H4 1 0.38 0.21 0.42 1.0\n H H5 1 0.04 0.71 0.42 1.0\n H H6 1 0.71 0.54 0.92 1.0\n H H7 1 0.21 0.88 0.92 1.0\n H H8 1 0.62 0.79 0.58 1.0\n H H9 1 0.96 0.29 0.58 1.0\n H H10 1 0.29 0.46 0.08 1.0\n H H11 1 0.79 0.12 0.08 1.0\n", + "zmatrix": "Li\nLi 1 5.7\nAl 1 3.2 2 32\nAl 2 3.2 1 32 3 -180\nH 3 1.6 2 31 4 57\nH 3 1.6 5 117 1 -84\nH 4 1.6 2 33 5 155\nH 6 2.6 7 47 2 99\nH 4 1.6 1 31 6 -25\nH 4 1.6 5 67 7 116\nH 3 1.6 1 33 9 -155\nH 10 2.6 11 47 5 121", + "mbid": "mb-log-kvrh-08525", + "atom_sequences": "Li Li Al Al H H H H H H H H", + "atom_sequences_plusplus": "Li Li Al Al H H H H H H H H 4.58 4.58 6.05 112 112 90", + "crystal_text_llm": "4.6 4.6 6.0\n112 112 90\nLi\n0.62 0.88 0.25\nLi\n0.38 0.12 0.75\nAl\n0.12 0.38 0.25\nAl\n0.88 0.62 0.75\nH\n0.38 0.21 0.42\nH\n0.04 0.71 0.42\nH\n0.71 0.54 0.92\nH\n0.21 0.88 0.92\nH\n0.62 0.79 0.58\nH\n0.96 0.29 0.58\nH\n0.29 0.46 0.08\nH\n0.79 0.12 0.08", + "slices": "Li Li Al Al H H H H H H H H 0 10 o o o 0 7 o o - 0 4 o + o 0 6 o o - 0 5 + o o 0 8 o o o 0 11 o + o 0 9 o + o 1 5 o - o 1 7 o - o 1 4 o o o 1 9 - o o 1 10 o o + 1 8 o - o 1 11 o o + 1 6 o o o 2 11 - o o 2 5 o o o 2 4 o o o 2 10 o o o 3 6 o o o 3 8 o o o 3 9 o o o 3 7 + o o " + }, + { + "local_env": "P-3m1\nO (1a) [Mg][Mg][Mg]O[Mg][Mg][Mg]\nH (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", + "composition": "H2Mg2O3", + "cif_symmetrized": "data_Mg2H2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Mg2H2O3\n_chemical_formula_sum 'Mg2 H2 O3'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 2 0.33 0.67 0.16 1.0\n H H1 2 0.33 0.67 0.57 1.0\n O O2 2 0.33 0.67 0.7 1.0\n O O3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg2H2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2H2O3\n_chemical_formula_sum 'Mg2 H2 O3'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg5 1 0.33 0.67 0.16 1.0\n Mg Mg6 1 0.67 0.33 0.84 1.0\n H H0 1 0.33 0.67 0.57 1.0\n H H1 1 0.67 0.33 0.43 1.0\n O O2 1 0.33 0.67 0.7 1.0\n O O3 1 0.67 0.33 0.3 1.0\n O O4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mg\nMg 1 5.4\nH 2 2.7 1 22\nH 3 2.1 1 60 2 0\nO 3 1.0 2 42 4 180\nO 4 1.0 1 42 3 180\nO 1 2.2 6 86 4 -134", + "mbid": "mb-log-kvrh-08531", + "atom_sequences": "Mg Mg H H O O O", + "atom_sequences_plusplus": "Mg Mg H H O O O 3.1 3.1 7.54 90 90 120", + "crystal_text_llm": "3.1 3.1 7.5\n90 90 119\nMg\n0.33 0.67 0.16\nMg\n0.67 0.33 0.84\nH\n0.33 0.67 0.57\nH\n0.67 0.33 0.43\nO\n0.33 0.67 0.70\nO\n0.67 0.33 0.30\nO\n0.00 0.00 0.00", + "slices": "Mg Mg H H O O O 0 5 - o o 0 5 o o o 0 5 o + o 0 6 o + o 0 6 o o o 0 6 + + o 1 6 o o + 1 6 + o + 1 6 + + + 1 4 o o o 1 4 o - o 1 4 + o o 2 4 o o o 3 5 o o o " + }, + { + "local_env": "I4/mmm\nBa (1a) [As]12[As]3[Pd@@]45[Pd@]63[As]3[As]7[Pd@]81[Pd@@]12[As]2[Pd@]91[Pd@]78[As]9[As]1[Pd@@]5([As]42)[Pd@@]631.[Ba]\nPd (2d) [Ba]1[As]2[Ba][As]1[Pd@@]12[As]2[Ba][As]1[Ba]2\nAs (2e) [Ba]1[As]2[Ba][Pd@@]34[Pd]561[Ba][Pd]6([Ba]2)([As]35)[Pd]4", + "composition": "As2BaPd2", + "cif_symmetrized": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba2 As4 Pd4'\n_cell_volume 219.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n As As1 4 0.0 0.0 0.37 1.0\n Pd Pd2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 6.23\n_cell_angle_alpha 111.31\n_cell_angle_beta 111.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba1 As2 Pd2'\n_cell_volume 109.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n As As0 1 0.63 0.63 0.26 1.0\n As As1 1 0.37 0.37 0.74 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Ba\nAs 1 3.5\nAs 1 3.9 2 66\nPd 3 2.6 2 38 1 90\nPd 2 2.6 3 38 4 180", + "mbid": "mb-log-kvrh-08536", + "atom_sequences": "Ba As As Pd Pd", + "atom_sequences_plusplus": "Ba As As Pd Pd 4.53 4.53 6.23 111 111 90", + "crystal_text_llm": "4.5 4.5 6.2\n111 111 89\nBa\n0.00 0.00 0.00\nAs\n0.63 0.63 0.26\nAs\n0.37 0.37 0.74\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", + "slices": "Ba As As Pd Pd 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 3 - - - 0 3 - o - 0 3 - o o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 - o o 2 3 o o o " + }, + { + "local_env": "P6_3/mmc\nSm (2a) [Cd]12[Tl]3[Sm@]42[Cd@]23[Sm]35([Tl]1[Cd]4[Tl]23)[Cd@]12[Tl]3[Sm]4672[Cd@@]5([Tl]14)[Tl]6[Cd]37\nCd (2c) [Tl]12[Sm]3[Tl]4[Sm@@]53[Cd]3674[Sm]1[Sm]3[Tl]5[Sm@@]13[Sm@@]2([Tl]61)[Tl]73\nTl (2d) [Cd]12[Sm@]34[Cd]567[Sm@]82[Cd]29%10[Sm@]%111[Cd]13([Sm@]45[Cd]([Sm@@]2%111)[Sm@@]689)[Tl]7%10", + "composition": "Cd2Sm2Tl2", + "cif_symmetrized": "data_SmTlCd\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SmTlCd\n_chemical_formula_sum 'Sm2 Tl2 Cd2'\n_cell_volume 160.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Tl Tl1 2 0.33 0.67 0.75 1.0\n Cd Cd2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SmTlCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTlCd\n_chemical_formula_sum 'Sm2 Tl2 Cd2'\n_cell_volume 160.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n Tl Tl2 1 0.33 0.67 0.75 1.0\n Tl Tl3 1 0.67 0.33 0.25 1.0\n Cd Cd4 1 0.33 0.67 0.25 1.0\n Cd Cd5 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Sm\nSm 1 3.7\nTl 1 3.4 2 123\nTl 1 3.4 2 57 3 -60\nCd 4 2.9 1 65 2 73\nCd 3 2.9 1 65 4 -60", + "mbid": "mb-log-kvrh-08541", + "atom_sequences": "Sm Sm Tl Tl Cd Cd", + "atom_sequences_plusplus": "Sm Sm Tl Tl Cd Cd 5.02 5.02 7.39 90 90 120", + "crystal_text_llm": "5.0 5.0 7.4\n90 90 119\nSm\n0.00 0.00 0.50\nSm\n0.00 0.00 0.00\nTl\n0.33 0.67 0.75\nTl\n0.67 0.33 0.25\nCd\n0.33 0.67 0.25\nCd\n0.67 0.33 0.75", + "slices": "Sm Sm Tl Tl Cd Cd 0 4 - - o 0 4 o - o 0 4 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 5 - o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 4 - - o 1 4 o - o 1 4 o o o 1 5 - o - 1 5 - - - 1 5 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o - o 3 4 o o o 3 4 + o o " + }, + { + "local_env": "R-3c\nTe (2b) [O][Te][O].[O].[O].[O].[O]\nO (6e) [O][Te][O].[O][Te][O].[O]", + "composition": "O6Te2", + "cif_symmetrized": "data_TeO3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 13.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural TeO3\n_chemical_formula_sum 'Te6 O18'\n_cell_volume 291.79\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 6 0.0 0.0 0.0 1.0\n O O1 18 0.0 0.36 0.25 1.0\n", + "cif_p1": "data_TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 57.05\n_cell_angle_beta 57.05\n_cell_angle_gamma 57.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO3\n_chemical_formula_sum 'Te2 O6'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te6 1 0.0 0.0 0.0 1.0\n Te Te7 1 0.5 0.5 0.5 1.0\n O O0 1 0.89 0.61 0.25 1.0\n O O1 1 0.25 0.89 0.61 1.0\n O O2 1 0.61 0.25 0.89 1.0\n O O3 1 0.11 0.39 0.75 1.0\n O O4 1 0.75 0.11 0.39 1.0\n O O5 1 0.39 0.75 0.11 1.0\n", + "zmatrix": "Te\nTe 1 6.6\nO 2 2.0 1 124\nO 2 2.0 3 91 1 -134\nO 2 2.0 3 91 4 -91\nO 2 2.0 4 89 5 89\nO 2 2.0 5 89 3 89\nO 2 2.0 4 89 3 -89", + "mbid": "mb-log-kvrh-08542", + "atom_sequences": "Te Te O O O O O O", + "atom_sequences_plusplus": "Te Te O O O O O O 5.28 5.28 5.28 57 57 57", + "crystal_text_llm": "5.3 5.3 5.3\n57 57 57\nTe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.89 0.61 0.25\nO\n0.25 0.89 0.61\nO\n0.61 0.25 0.89\nO\n0.11 0.39 0.75\nO\n0.75 0.11 0.39\nO\n0.39 0.75 0.11", + "slices": "Te Te O O O O O O 0 2 - - o 0 4 - o - 0 6 - o o 0 3 o - - 0 7 o - o 0 5 o o - 1 5 o o o 1 7 o o o 1 3 o o o 1 6 o o o 1 4 o o o 1 2 o o o " + }, + { + "local_env": "P-62m\nIr (1b) [Sn]12[Zr@]34[Sn]5[Zr@@]61[Sn]1[Ir]7825[Sn]3[Zr@@]1([Sn]47)[Sn]68\nIr (2c) [Ir]12345[Zr]678[Sn@]93[Zr]3%1056[Sn@@]52[Zr]2643[Sn@]31[Zr@@]7([Zr@@]852)[Zr]9%1063\nSn (3f) [Ir]12[Zr@]34[Zr@@]56[Ir]783[Sn@@]32[Ir]29%10[Zr@]%111[Zr]472[Zr]68%10[Zr@]9%11[Ir]53\nZr (3g) [Sn]1[Ir]2[Sn][Ir]345[Zr]672([Ir]1[Sn]3)[Sn]([Ir]6[Sn]5)[Ir]7[Sn]4", + "composition": "Ir3Sn3Zr3", + "cif_symmetrized": "data_ZrSnIr\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 7.38\n_cell_length_b 7.38\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural ZrSnIr\n_chemical_formula_sum 'Zr3 Sn3 Ir3'\n_cell_volume 176.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.6 0.5 1.0\n Sn Sn1 3 0.0 0.27 0.0 1.0\n Ir Ir2 2 0.33 0.67 0.0 1.0\n Ir Ir3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_ZrSnIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38\n_cell_length_b 7.38\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnIr\n_chemical_formula_sum 'Zr3 Sn3 Ir3'\n_cell_volume 176.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.6 0.5 1.0\n Zr Zr1 1 0.4 0.4 0.5 1.0\n Zr Zr2 1 0.6 0.0 0.5 1.0\n Sn Sn3 1 0.27 0.0 0.0 1.0\n Sn Sn4 1 0.73 0.73 0.0 1.0\n Sn Sn5 1 0.0 0.27 0.0 1.0\n Ir Ir6 1 0.67 0.33 0.0 1.0\n Ir Ir7 1 0.33 0.67 0.0 1.0\n Ir Ir8 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Zr\nZr 1 3.9\nZr 2 3.9 1 160\nSn 3 3.1 2 52 1 49\nSn 2 3.1 4 97 1 -102\nSn 1 3.1 2 52 4 -9\nIr 4 2.7 5 30 2 -116\nIr 5 2.7 6 30 1 -37\nIr 4 2.7 6 51 2 74", + "mbid": "mb-log-kvrh-08546", + "atom_sequences": "Zr Zr Zr Sn Sn Sn Ir Ir Ir", + "atom_sequences_plusplus": "Zr Zr Zr Sn Sn Sn Ir Ir Ir 7.38 7.38 3.75 90 90 120", + "crystal_text_llm": "7.4 7.4 3.7\n90 90 120\nZr\n0.00 0.60 0.50\nZr\n0.40 0.40 0.50\nZr\n0.60 0.00 0.50\nSn\n0.27 0.00 0.00\nSn\n0.73 0.73 0.00\nSn\n0.00 0.27 0.00\nIr\n0.67 0.33 0.00\nIr\n0.33 0.67 0.00\nIr\n0.00 0.00 0.50", + "slices": "Zr Zr Zr Sn Sn Sn Ir Ir Ir 0 6 - o o 0 6 - o + 0 4 - o o 0 4 - o + 0 8 o + o 0 5 o o o 0 5 o o + 0 3 o + o 0 3 o + + 0 7 o o o 0 7 o o + 1 5 o o o 1 5 o o + 1 8 o o o 1 7 o o o 1 7 o o + 1 6 o o o 1 6 o o + 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o o + 2 7 o - o 2 7 o - + 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o o + 2 4 o - o 2 4 o - + 2 5 + o o 2 5 + o + 2 8 + o o 3 4 - - o 3 8 o o - 3 8 o o o 3 5 o o o 3 7 o - o 3 6 o o o 4 7 o o o 4 6 o o o 4 8 + + - 4 8 + + o 4 5 + + o 5 6 - o o 5 8 o o - 5 8 o o o 5 7 o o o " + }, + { + "local_env": "Pm-3m\nSi (1a) [Fe]12[Fe@]34[Fe@]56[Fe@]71[Fe]189%10[Fe@@]%112[Fe]2%124[Fe]4%13%143[Fe@]35[Fe]5%1571[Si]6924[Fe]128%11[Fe@@]%12%13[Fe]%14351[Fe@@]%10%152\nSi (1b) [Fe]1234[Si@@]56[Fe]789%10[Si]%11%12%133[Fe]3%14%154[Si@@]41[Fe]157%11[Fe]5%13%144[Si@@]4%15[Fe]7%11%13[Si@]23[Fe]6%127[Si@@]9%11[Fe]%104%13[Si@@]815\nSi (3c) [Fe]12345[Fe]6789[Fe]%102[Fe]2%11%125[Si]51[Fe]1%13%144[Fe]36[Fe]3468[Si]87[Fe]7%159%10[Si]9%11%133[Fe]3251[Fe]%144[Fe]68%159[Fe]%1273\nFe (3d) [Si@]123[Fe]456[Fe]7893[Fe]3%10%112[Fe]2%12%131[Fe]1%14%154[Fe]4%16%17%13[Si@@]62[Fe]26%15[Si@]57[Fe]59%142[Si@]8%10[Fe]%111%16([Si@]3%124)[Si@]%1765\nFe (8g) [Si@@]123[Fe@]45[Fe]6789[Si]%10%114[Fe@@]42[Si]2%12%13%14[Fe@@]%151[Si]156[Fe]53%102[Fe]23%12%15[Fe@@]71[Si]1692[Fe]4%135([Fe@@]8%111)[Fe@]%1436", + "composition": "Fe11Si5", + "cif_symmetrized": "data_Fe11Si5\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Fe11Si5\n_chemical_formula_sum 'Fe11 Si5'\n_cell_volume 173.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 8 0.25 0.25 0.25 1.0\n Fe Fe1 3 0.0 0.0 0.5 1.0\n Si Si2 3 0.0 0.5 0.5 1.0\n Si Si3 1 0.0 0.0 0.0 1.0\n Si Si4 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Fe11Si5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe11Si5\n_chemical_formula_sum 'Fe11 Si5'\n_cell_volume 173.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe5 1 0.25 0.75 0.75 1.0\n Fe Fe6 1 0.75 0.25 0.75 1.0\n Fe Fe7 1 0.75 0.75 0.75 1.0\n Fe Fe8 1 0.5 0.0 0.0 1.0\n Fe Fe9 1 0.0 0.0 0.5 1.0\n Fe Fe10 1 0.0 0.5 0.0 1.0\n Fe Fe11 1 0.75 0.75 0.25 1.0\n Fe Fe12 1 0.75 0.25 0.25 1.0\n Fe Fe13 1 0.25 0.25 0.75 1.0\n Fe Fe14 1 0.25 0.75 0.25 1.0\n Fe Fe15 1 0.25 0.25 0.25 1.0\n Si Si0 1 0.5 0.5 0.5 1.0\n Si Si1 1 0.0 0.5 0.5 1.0\n Si Si2 1 0.5 0.0 0.5 1.0\n Si Si3 1 0.5 0.5 0.0 1.0\n Si Si4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 2 2.8 1 45\nFe 2 4.6 1 90 3 -115\nFe 4 3.9 1 50 2 98\nFe 4 3.9 5 60 1 -61\nFe 3 2.8 2 90 1 -90\nFe 4 2.4 2 29 7 33\nFe 5 2.4 1 29 2 33\nFe 6 2.4 1 29 7 -33\nFe 4 2.4 5 36 6 36\nSi 9 2.4 11 55 1 -45\nSi 10 2.4 11 55 9 -46\nSi 8 2.4 11 55 9 46\nSi 11 2.4 8 55 10 46\nSi 11 2.4 4 70 5 -59", + "mbid": "mb-log-kvrh-08548", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si 5.58 5.58 5.58 90 90 90", + "crystal_text_llm": "5.6 5.6 5.6\n90 90 90\nFe\n0.25 0.75 0.75\nFe\n0.75 0.25 0.75\nFe\n0.75 0.75 0.75\nFe\n0.50 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.00 0.50 0.00\nFe\n0.75 0.75 0.25\nFe\n0.75 0.25 0.25\nFe\n0.25 0.25 0.75\nFe\n0.25 0.75 0.25\nFe\n0.25 0.25 0.25\nSi\n0.50 0.50 0.50\nSi\n0.00 0.50 0.50\nSi\n0.50 0.00 0.50\nSi\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si 0 12 o o o 0 5 o o + 0 4 o + o 0 15 o + + 0 2 - o o 0 2 o o o 0 11 o o o 0 14 o o + 0 8 o o o 0 8 o + o 0 13 o + o 0 9 o o o 0 9 o o + 0 3 o + + 1 13 o o o 1 3 o o + 1 11 o o o 1 14 o o + 1 8 o o o 1 8 + o o 1 4 + o o 1 15 + o + 1 2 o - o 1 2 o o o 1 12 + o o 1 7 o o o 1 7 o o + 1 5 + o + 2 11 o o o 2 14 o o + 2 13 o + o 2 3 o + + 2 12 + o o 2 5 + o + 2 4 + + o 2 6 o o o 2 6 o o + 2 15 + + + 3 9 o - o 3 8 o o - 3 15 o o o 3 15 + o o 3 10 o o o 3 14 o - o 3 14 o o o 3 6 o - o 3 13 o o - 3 13 o o o 3 7 o o o 4 6 - - o 4 7 - o o 4 13 - o o 4 13 o o o 4 9 o - o 4 12 o - o 4 12 o o o 4 15 o o o 4 15 o o + 4 10 o o o 4 8 o o o 5 7 - o o 5 14 - o o 5 14 o o o 5 6 - o o 5 8 o o - 5 15 o o o 5 15 o + o 5 10 o o o 5 12 o o - 5 12 o o o 5 9 o o o 6 14 o o o 6 11 o o o 6 13 o + o 6 9 o o o 6 9 + o o 6 12 + o o 6 7 o o o 6 7 o + o 6 15 + + o 7 13 o o o 7 14 o o o 7 11 o o o 7 10 o o o 7 10 + o o 7 15 + o o 7 12 + o o 8 15 o o + 8 12 o o o 8 13 o o o 8 11 o o o 8 10 o o o 8 10 o o + 8 14 o o + 9 12 o o o 9 15 o + o 9 14 o o o 9 11 o o o 9 10 o o o 9 10 o + o 9 13 o + o 10 15 o o o 10 12 o o o 10 13 o o o 10 14 o o o 10 11 o o o 11 12 o o o 11 12 + o o 11 13 o o o 11 13 o + o 11 14 o o o 11 14 o o + " + }, + { + "local_env": "I4_1/amd\nNd (2a) [S][Nd]([S])([S])([S])([S])[S]\nLi (2b) [Li].[S].[S].[S].[S].[S].[S]\nS (4e) [Nd][S]([Nd])[Nd].[Li].[Li].[Li]", + "composition": "Li2Nd2S4", + "cif_symmetrized": "data_LiNdS2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiNdS2\n_chemical_formula_sum 'Li4 Nd4 S8'\n_cell_volume 360.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Nd Nd1 4 0.0 0.0 0.0 1.0\n S S2 8 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LiNdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 10.56\n_cell_length_c 6.94\n_cell_angle_alpha 29.17\n_cell_angle_beta 54.92\n_cell_angle_gamma 41.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNdS2\n_chemical_formula_sum 'Li2 Nd2 S4'\n_cell_volume 180.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 1.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Nd Nd2 1 0.0 0.0 1.0 1.0\n Nd Nd3 1 0.75 0.5 0.0 1.0\n S S4 1 0.25 1.0 0.5 1.0\n S S5 1 0.75 0.0 0.5 1.0\n S S6 1 0.5 0.5 0.5 1.0\n S S7 1 1.0 0.5 0.5 1.0\n", + "zmatrix": "Li\nLi 1 4.0\nNd 1 4.0 2 60\nNd 2 4.0 1 60 3 180\nS 1 6.3 4 72 2 -125\nS 2 2.8 4 45 1 -55\nS 1 2.8 4 45 6 -180\nS 7 4.0 5 60 4 55", + "mbid": "mb-log-kvrh-08552", + "atom_sequences": "Li Li Nd Nd S S S S", + "atom_sequences_plusplus": "Li Li Nd Nd S S S S 7.97 10.56 6.94 29 54 41", + "crystal_text_llm": "8.0 10.6 6.9\n29 54 41\nLi\n0.50 0.00 1.00\nLi\n0.25 0.50 0.00\nNd\n0.00 0.00 1.00\nNd\n0.75 0.50 0.00\nS\n0.25 1.00 0.50\nS\n0.75 0.00 0.50\nS\n0.50 0.50 0.50\nS\n1.00 0.50 0.50", + "slices": "Li Li Nd Nd S S S S 0 6 o - + 0 6 o o o 0 4 o - + 0 7 - o o 0 7 o - + 0 5 o o o 1 4 o - o 1 4 o o - 1 7 - o o 1 5 - + - 1 5 o o o 1 6 o o - 2 7 - - + 2 7 - o o 2 6 - o o 2 6 o - + 2 5 - o + 2 4 o - o 3 5 o o o 3 5 o + - 3 4 o o - 3 4 + - o 3 6 o o o 3 7 o o - " + }, + { + "local_env": "R-3m\nHg (1a) [O].[O].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (2c) [Pt]O[Pt].[Pt]", + "composition": "HgO2Pt", + "cif_symmetrized": "data_HgPtO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 23.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural HgPtO2\n_chemical_formula_sum 'Hg3 Pt3 O6'\n_cell_volume 206.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 3 0.0 0.0 0.0 1.0\n Pt Pt1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.13 1.0\n", + "cif_p1": "data_HgPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 7.96\n_cell_length_c 3.2\n_cell_angle_alpha 101.6\n_cell_angle_beta 60.0\n_cell_angle_gamma 101.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPtO2\n_chemical_formula_sum 'Hg1 Pt1 O2'\n_cell_volume 68.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O2 1 0.13 0.38 0.13 1.0\n O O3 1 0.87 0.62 0.87 1.0\n", + "zmatrix": "Hg\nPt 1 4.3\nO 2 2.1 1 37\nO 2 2.1 3 180 1 128", + "mbid": "mb-log-kvrh-08554", + "atom_sequences": "Hg Pt O O", + "atom_sequences_plusplus": "Hg Pt O O 3.2 7.96 3.2 101 60 101", + "crystal_text_llm": "3.2 8.0 3.2\n101 60 101\nHg\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.13 0.38 0.13\nO\n0.87 0.62 0.87", + "slices": "Hg Pt O O 0 3 - - - 0 0 + o o 0 0 + o - 0 0 o o + 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 3 - o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "C2/m\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ni]1[Se][Ti]2[Ti]1[Ti]2.[Se]\nTi (2i) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ti]1[Ti][Ni][Se][Ni]1.[Ti]", + "composition": "NiSe4Ti2", + "cif_symmetrized": "data_Ti2NiSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.36\n_cell_length_b 3.59\n_cell_length_c 6.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2NiSe4\n_chemical_formula_sum 'Ti4 Ni2 Se8'\n_cell_volume 263.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.74 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.12 0.0 0.45 1.0\n Se Se3 4 0.12 0.5 0.95 1.0\n", + "cif_p1": "data_Ti2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 6.17\n_cell_length_c 6.92\n_cell_angle_alpha 116.26\n_cell_angle_beta 105.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2NiSe4\n_chemical_formula_sum 'Ti2 Ni1 Se4'\n_cell_volume 131.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.74 0.5 1.0\n Ti Ti1 1 0.25 0.26 0.5 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.62 0.95 0.24 1.0\n Se Se4 1 0.38 0.05 0.76 1.0\n Se Se5 1 0.88 0.55 0.77 1.0\n Se Se6 1 0.12 0.45 0.23 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nNi 2 3.0 1 90\nSe 1 2.6 2 135 3 37\nSe 2 2.6 3 124 1 -149\nSe 2 2.6 1 47 5 3\nSe 3 2.5 1 25 2 93", + "mbid": "mb-log-kvrh-08558", + "atom_sequences": "Ti Ti Ni Se Se Se Se", + "atom_sequences_plusplus": "Ti Ti Ni Se Se Se Se 3.59 6.17 6.92 116 105 90", + "crystal_text_llm": "3.6 6.2 6.9\n116 105 90\nTi\n0.75 0.74 0.50\nTi\n0.25 0.26 0.50\nNi\n0.00 0.00 0.00\nSe\n0.62 0.95 0.24\nSe\n0.38 0.05 0.76\nSe\n0.88 0.55 0.77\nSe\n0.12 0.45 0.23", + "slices": "Ti Ti Ni Se Se Se Se 0 6 o o o 0 6 + o o 0 3 o o o 0 4 o + o 0 4 + + o 0 5 o o o 0 2 + + + 1 2 o o o 1 3 - - o 1 3 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 4 o o o 2 5 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 6 o o o " + }, + { + "local_env": "I-4m2\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nFe (1c) [O][Fe]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Fe]O[Ni].[Li][Fe][Li]\nO (2f) [Li][Ni]O[Fe].[Li][Ni][Li]", + "composition": "FeLi2NiO4", + "cif_symmetrized": "data_Li2FeNiO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Li2FeNiO4\n_chemical_formula_sum 'Li4 Fe2 Ni2 O8'\n_cell_volume 142.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Fe Fe2 2 0.0 0.5 0.25 1.0\n Ni Ni3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.0 0.23 1.0\n O O5 4 0.0 0.5 0.02 1.0\n", + "cif_p1": "data_Li2FeNiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 5.13\n_cell_angle_alpha 132.99\n_cell_angle_beta 132.99\n_cell_angle_gamma 68.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeNiO4\n_chemical_formula_sum 'Li2 Fe1 Ni1 O4'\n_cell_volume 71.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Fe Fe2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.23 0.23 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.77 0.77 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nFe 1 2.9 2 61\nNi 3 2.9 1 61 2 -111\nO 3 2.0 4 44 1 126\nO 4 2.0 3 44 1 54\nO 3 2.0 2 44 6 -180\nO 2 2.3 7 94 6 180", + "mbid": "mb-log-kvrh-08561", + "atom_sequences": "Li Li Fe Ni O O O O", + "atom_sequences_plusplus": "Li Li Fe Ni O O O O 5.13 5.13 5.13 132 132 68", + "crystal_text_llm": "5.1 5.1 5.1\n132 132 68\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nFe\n0.75 0.25 0.50\nNi\n0.00 0.00 0.00\nO\n0.52 0.02 0.50\nO\n0.23 0.23 0.00\nO\n0.98 0.48 0.50\nO\n0.77 0.77 0.00", + "slices": "Li Li Fe Ni O O O O 0 6 - o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o + o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 5 o o o 2 5 + o + 2 4 o o o 2 7 o o + 2 7 o - o 2 6 o o o 3 7 - - o 3 4 - o - 3 4 o o o 3 6 - o o 3 6 - - - 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nCo (2a) [Ta]1234[Ta]567[Co]89%102[Ta]2%111[Co]1%12%133[Co]3%1445[Ta]456[Co]6%1578[Co]789%11[Ta]921[Co]%13%144([Co]%10%12367)[Ta]5%1589\nTa (4f) [Co]1234[Co]567[Co]891[Ta]1%10%113[Co]3%122[Ta]2%1345[Co]456[Ta]6%1478[Co]791[Co]189%11[Co]%11%15%10%12[Co]%10%1232[Co]23%134[Co]4%1356[Co]%1471([Ta]8%11%1024)[Ta]9%15%123%13\nCo (6h) [Co]12345[Co]6789[Co]%10%11%122[Co]2%13%141[Co]136%10[Ta]367[Co]7%10%155[Co]5%16%174[Ta]8%11([Ta]9375)[Ta]%12%13%16[Ta]%14%15%17[Ta]216%10", + "composition": "Co8Ta4", + "cif_symmetrized": "data_TaCo2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TaCo2\n_chemical_formula_sum 'Ta4 Co8'\n_cell_volume 152.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 4 0.33 0.67 0.06 1.0\n Co Co1 6 0.17 0.34 0.75 1.0\n Co Co2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TaCo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCo2\n_chemical_formula_sum 'Ta4 Co8'\n_cell_volume 152.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.67 0.33 0.56 1.0\n Ta Ta1 1 0.33 0.67 0.44 1.0\n Ta Ta2 1 0.33 0.67 0.06 1.0\n Ta Ta3 1 0.67 0.33 0.94 1.0\n Co Co4 1 0.0 0.0 0.5 1.0\n Co Co5 1 0.0 0.0 0.0 1.0\n Co Co6 1 0.17 0.34 0.75 1.0\n Co Co7 1 0.17 0.83 0.75 1.0\n Co Co8 1 0.66 0.83 0.75 1.0\n Co Co9 1 0.83 0.66 0.25 1.0\n Co Co10 1 0.83 0.17 0.25 1.0\n Co Co11 1 0.34 0.17 0.25 1.0\n", + "zmatrix": "Ta\nTa 1 2.9\nTa 2 2.9 1 110\nTa 1 2.9 2 110 3 180\nCo 2 2.8 1 58 3 90\nCo 3 2.8 5 61 2 180\nCo 5 2.4 1 64 4 34\nCo 7 2.4 2 65 5 -147\nCo 8 2.4 7 60 1 -35\nCo 2 2.8 3 59 1 30\nCo 10 2.4 1 65 5 -92\nCo 11 2.4 10 60 5 29", + "mbid": "mb-log-kvrh-08562", + "atom_sequences": "Ta Ta Ta Ta Co Co Co Co Co Co Co Co", + "atom_sequences_plusplus": "Ta Ta Ta Ta Co Co Co Co Co Co Co Co 4.77 4.77 7.75 90 90 119", + "crystal_text_llm": "4.8 4.8 7.7\n90 90 119\nTa\n0.67 0.33 0.56\nTa\n0.33 0.67 0.44\nTa\n0.33 0.67 0.06\nTa\n0.67 0.33 0.94\nCo\n0.00 0.00 0.50\nCo\n0.00 0.00 0.00\nCo\n0.17 0.34 0.75\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.66 0.25\nCo\n0.83 0.17 0.25\nCo\n0.34 0.17 0.25", + "slices": "Ta Ta Ta Ta Co Co Co Co Co Co Co Co 0 11 o o o 0 4 o o o 0 4 + o o 0 4 + + o 0 1 o - o 0 1 o o o 0 1 + o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 11 o + o 1 11 o o o 1 7 o o o 1 6 o o o 1 2 o o o 1 8 o o o 2 5 o o o 2 5 o + o 2 5 + + o 2 3 - o - 2 3 o o - 2 3 o + - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 7 o o - 2 11 o + o 2 11 o o o 2 6 o o - 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + o + 3 5 + + + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 9 - - o 4 8 - - o 4 10 - o o 4 7 o - o 4 11 o o o 4 6 o o o 5 8 - - - 5 9 - - o 5 10 - o o 5 7 o - - 5 6 o o - 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "I-42d\nGe (2a) [S][Ge]([S])([S])[S]\nS (4d) [Ge]S[Ge]", + "composition": "Ge2S4", + "cif_symmetrized": "data_GeS2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 9.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural GeS2\n_chemical_formula_sum 'Ge4 S8'\n_cell_volume 304.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 4 0.0 0.0 0.0 1.0\n S S1 8 0.22 0.25 0.12 1.0\n", + "cif_p1": "data_GeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 6.12\n_cell_angle_alpha 118.21\n_cell_angle_beta 118.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeS2\n_chemical_formula_sum 'Ge2 S4'\n_cell_volume 152.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge4 1 0.25 0.75 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n S S0 1 0.9 0.88 0.25 1.0\n S S1 1 0.62 0.1 0.75 1.0\n S S2 1 0.35 0.38 0.25 1.0\n S S3 1 0.12 0.65 0.75 1.0\n", + "zmatrix": "Ge\nGe 1 3.7\nS 1 4.9 2 95\nS 2 4.0 1 78 3 90\nS 2 2.3 1 35 4 -68\nS 1 2.3 5 105 2 51", + "mbid": "mb-log-kvrh-08566", + "atom_sequences": "Ge Ge S S S S", + "atom_sequences_plusplus": "Ge Ge S S S S 5.79 5.79 6.12 118 118 90", + "crystal_text_llm": "5.8 5.8 6.1\n118 118 90\nGe\n0.25 0.75 0.50\nGe\n0.00 0.00 0.00\nS\n0.90 0.88 0.25\nS\n0.62 0.10 0.75\nS\n0.35 0.38 0.25\nS\n0.12 0.65 0.75", + "slices": "Ge Ge S S S S 0 5 o o o 0 2 - o o 0 4 o o o 0 3 o + o 1 2 - - o 1 3 - o - 1 5 o - - 1 4 o o o " + }, + { + "local_env": "P1\nO (1a) [Mn]O[Co].[Mn].[Mn]\nO (1a) [Mn]O[Co].[Mn][Mn]\nO (1a) [Mn]O[Mn].[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Mn]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])[O]", + "composition": "Co4Mn8O16", + "cif_symmetrized": "data_Mn2CoO4\n_symmetry_space_group_name_H-M P1\n_cell_length_a 6.16\n_cell_length_b 6.2\n_cell_length_c 8.27\n_cell_angle_alpha 89.91\n_cell_angle_beta 89.59\n_cell_angle_gamma 83.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CoO4\n_chemical_formula_sum 'Mn8 Co4 O16'\n_cell_volume 314.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.01 0.0 1.0\n Mn Mn1 1 0.0 0.75 0.37 1.0\n Mn Mn2 1 0.01 0.26 0.38 1.0\n Mn Mn3 1 0.25 1.0 0.62 1.0\n Mn Mn4 1 0.49 0.74 0.87 1.0\n Mn Mn5 1 0.49 0.25 0.88 1.0\n Mn Mn6 1 0.75 0.0 0.62 1.0\n Mn Mn7 1 0.75 0.5 0.13 1.0\n Co Co8 1 0.0 0.5 0.75 1.0\n Co Co9 1 0.25 0.5 0.13 1.0\n Co Co10 1 0.5 1.0 0.25 1.0\n Co Co11 1 0.5 0.5 0.5 1.0\n O O12 1 0.01 0.73 0.14 1.0\n O O13 1 0.01 0.23 0.61 1.0\n O O14 1 0.02 0.29 0.14 1.0\n O O15 1 0.23 0.01 0.39 1.0\n O O16 1 0.24 0.51 0.36 1.0\n O O17 1 0.26 0.49 0.89 1.0\n O O18 1 0.27 0.99 0.86 1.0\n O O19 1 0.48 0.71 0.12 1.0\n O O20 1 0.49 0.27 0.11 1.0\n O O21 1 0.49 0.76 0.63 1.0\n O O22 1 0.51 0.24 0.64 1.0\n O O23 1 0.73 0.01 0.86 1.0\n O O24 1 0.73 0.51 0.89 1.0\n O O25 1 0.77 0.49 0.36 1.0\n O O26 1 0.77 0.99 0.38 1.0\n O O27 1 0.99 0.77 0.61 1.0\n", + "cif_p1": "data_Mn2CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.16\n_cell_length_c 8.27\n_cell_angle_alpha 89.59\n_cell_angle_beta 89.91\n_cell_angle_gamma 83.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CoO4\n_chemical_formula_sum 'Mn8 Co4 O16'\n_cell_volume 314.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.99 1.0 1.0 1.0\n Mn Mn1 1 0.75 0.51 0.12 1.0\n Mn Mn2 1 0.74 0.99 0.62 1.0\n Mn Mn3 1 0.26 0.51 0.13 1.0\n Mn Mn4 1 1.0 0.25 0.38 1.0\n Mn Mn5 1 0.25 1.0 0.63 1.0\n Mn Mn6 1 0.5 0.25 0.87 1.0\n Mn Mn7 1 0.0 0.75 0.38 1.0\n Co Co8 1 0.5 1.0 0.25 1.0\n Co Co9 1 0.5 0.5 0.5 1.0\n Co Co10 1 0.5 0.75 0.87 1.0\n Co Co11 1 0.0 0.5 0.75 1.0\n O O12 1 0.77 0.99 0.39 1.0\n O O13 1 0.01 0.73 0.14 1.0\n O O14 1 0.49 0.27 0.11 1.0\n O O15 1 0.01 0.23 0.62 1.0\n O O16 1 0.51 0.74 0.11 1.0\n O O17 1 0.76 0.49 0.36 1.0\n O O18 1 0.99 0.27 0.14 1.0\n O O19 1 0.51 0.23 0.64 1.0\n O O20 1 0.24 0.51 0.37 1.0\n O O21 1 0.27 0.99 0.86 1.0\n O O22 1 0.23 0.01 0.39 1.0\n O O23 1 0.73 0.51 0.89 1.0\n O O24 1 0.49 0.76 0.64 1.0\n O O25 1 0.71 0.98 0.86 1.0\n O O26 1 0.99 0.77 0.61 1.0\n O O27 1 0.29 0.52 0.88 1.0\n", + "zmatrix": "Mn\nMn 1 8.1\nMn 1 3.4 2 25\nMn 2 3.1 3 93 1 129\nMn 2 3.0 3 73 4 -118\nMn 3 3.0 4 57 1 -88\nMn 6 5.1 5 51 3 -109\nMn 4 2.9 6 32 2 180\nCo 2 3.4 3 42 6 53\nCo 7 3.4 6 42 5 -24\nCo 6 2.9 3 61 7 30\nCo 7 3.4 8 33 6 95\nO 3 2.0 9 30 10 110\nO 4 2.0 8 41 9 -94\nO 4 2.0 2 48 10 -95\nO 12 2.0 7 82 8 77\nO 2 2.0 9 30 4 36\nO 5 2.0 10 29 2 32\nO 2 2.0 5 42 18 176\nO 7 2.0 10 30 16 70\nO 8 2.0 4 42 10 -24\nO 6 1.9 11 42 3 -120\nO 16 2.7 21 64 20 -74\nO 11 2.0 7 47 20 -92\nO 11 1.9 6 42 10 22\nO 3 2.0 11 41 1 -22\nO 3 2.0 13 84 26 90\nO 7 2.0 11 41 12 -22", + "mbid": "mb-log-kvrh-08569", + "atom_sequences": "Mn Mn Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 6.2 6.16 8.27 89 89 83", + "crystal_text_llm": "6.2 6.2 8.3\n89 89 83\nMn\n0.99 1.00 1.00\nMn\n0.75 0.51 0.12\nMn\n0.74 0.99 0.62\nMn\n0.26 0.51 0.13\nMn\n1.00 0.25 0.38\nMn\n0.25 1.00 0.63\nMn\n0.50 0.25 0.87\nMn\n0.00 0.75 0.38\nCo\n0.50 1.00 0.25\nCo\n0.50 0.50 0.50\nCo\n0.50 0.75 0.87\nCo\n0.00 0.50 0.75\nO\n0.77 0.99 0.39\nO\n0.01 0.73 0.14\nO\n0.49 0.27 0.11\nO\n0.01 0.23 0.62\nO\n0.51 0.74 0.11\nO\n0.76 0.49 0.36\nO\n0.99 0.27 0.14\nO\n0.51 0.23 0.64\nO\n0.24 0.51 0.37\nO\n0.27 0.99 0.86\nO\n0.23 0.01 0.39\nO\n0.73 0.51 0.89\nO\n0.49 0.76 0.64\nO\n0.71 0.98 0.86\nO\n0.99 0.77 0.61\nO\n0.29 0.52 0.88", + "slices": "Mn Mn Mn Mn Mn Mn Mn Mn Co Co Co Co O O O O O O O O O O O O O O O O 0 25 o o o 0 13 + o + 0 21 + o o 0 18 o + + 1 14 o o o 1 16 o o o 1 23 o o - 1 18 o o o 1 17 o o o 1 13 + o o 2 25 o o o 2 24 o o o 2 19 o + o 2 26 o o o 2 12 o o o 2 15 + + o 3 18 - o o 3 20 o o o 3 13 o o o 3 14 o o o 3 16 o o o 3 27 o o - 4 12 o - o 4 18 o o o 4 17 o o o 4 22 + o o 4 15 + o o 4 20 + o o 5 26 - o o 5 22 o + o 5 15 o + o 5 24 o o o 5 21 o o o 5 19 o + o 6 21 o - o 6 14 o o + 6 27 o o o 6 19 o o o 6 25 o - o 6 23 o o o 7 17 - o o 7 26 - o o 7 12 - o o 7 20 o o o 7 13 o o o 7 22 o + o 8 16 o o o 8 22 o + o 8 12 o o o 8 14 o + o 9 19 o o o 9 20 o o o 9 17 o o o 9 24 o o o 10 27 o o o 10 24 o o o 10 21 o o o 10 16 o o + 10 23 o o o 10 25 o o o 11 15 o o o 11 23 - o o 11 26 - o o 11 27 o o o " + }, + { + "local_env": "Pm-3m\nY (1a) [Cu]12[Y@]34[Cu@]56[Y@]72[Cu@@]28[Y@@]91[Cu@@]14[Y]4%1062[Cu@@]23[Y@]35[Cu@@]7%10[Y@]58[Cu@@]94[Y@@]12[Cu]35\nCu (1b) [Cu@@]123[Y]4567[Y]89%101[Y]1%11%123[Y]3%1324[Cu]2581[Y]1458[Cu@@]63[Y]365[Cu@@]%12%13[Y@@]53[Cu@]%10%11[Y]24([Cu@]791)[Cu@@]865", + "composition": "CuY", + "cif_symmetrized": "data_YCu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural YCu\n_chemical_formula_sum 'Y1 Cu1'\n_cell_volume 42.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_YCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu\n_chemical_formula_sum 'Y1 Cu1'\n_cell_volume 42.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Y\nCu 1 3.0", + "mbid": "mb-log-kvrh-08574", + "atom_sequences": "Y Cu", + "atom_sequences_plusplus": "Y Cu 3.48 3.48 3.48 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nY\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50", + "slices": "Y Cu 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mbm\nSn (2a) [Sn]123[Ni]456[Hf]789%10[Ni]%11%123[Hf]3%1358[Hf]58%146[Ni]6%151[Hf]1475[Hf]457%15[Ni]%15%162[Hf]2864[Hf]%113%15([Hf]9%125%16[Sn]%1017)[Sn]%13%142\nNi (4g) [Hf]12345[Sn@@]67[Hf]89%101[Ni]1%11%123[Hf]3%1326[Hf]265%11[Ni]481[Hf]1%102[Hf]79%123[Sn@]%1361\nHf (4h) [Sn]1[Ni]2[Sn][Ni]3[Ni]1[Hf]1423[Ni]2[Sn][Ni]4[Ni]1[Sn]2", + "composition": "Hf4Ni4Sn2", + "cif_symmetrized": "data_Hf2Ni2Sn\n_symmetry_space_group_name_H-M P4/mbm\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 3.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Hf2Ni2Sn\n_chemical_formula_sum 'Hf4 Ni4 Sn2'\n_cell_volume 169.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z'\n 12 'y+1/2, x+1/2, z'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.17 0.67 0.5 1.0\n Ni Ni1 4 0.13 0.37 0.0 1.0\n Sn Sn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf2Ni2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 7.06\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ni2Sn\n_chemical_formula_sum 'Hf4 Ni4 Sn2'\n_cell_volume 169.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.17 0.67 1.0\n Hf Hf1 1 0.5 0.83 0.33 1.0\n Hf Hf2 1 0.5 0.67 0.83 1.0\n Hf Hf3 1 0.5 0.33 0.17 1.0\n Ni Ni4 1 0.0 0.87 0.63 1.0\n Ni Ni5 1 0.0 0.63 0.13 1.0\n Ni Ni6 1 0.0 0.37 0.87 1.0\n Ni Ni7 1 0.0 0.13 0.37 1.0\n Sn Sn8 1 0.0 0.5 0.5 1.0\n Sn Sn9 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 5.3\nHf 2 3.7 1 45\nHf 2 3.7 1 45 3 180\nNi 3 2.7 2 46 1 -119\nNi 2 2.7 4 46 5 -77\nNi 1 2.7 3 46 5 -76\nNi 4 2.7 1 46 6 -77\nSn 6 2.8 8 45 5 0\nSn 8 2.8 4 70 6 100", + "mbid": "mb-log-kvrh-08580", + "atom_sequences": "Hf Hf Hf Hf Ni Ni Ni Ni Sn Sn", + "atom_sequences_plusplus": "Hf Hf Hf Hf Ni Ni Ni Ni Sn Sn 3.39 7.06 7.06 90 90 90", + "crystal_text_llm": "3.4 7.1 7.1\n90 90 90\nHf\n0.50 0.17 0.67\nHf\n0.50 0.83 0.33\nHf\n0.50 0.67 0.83\nHf\n0.50 0.33 0.17\nNi\n0.00 0.87 0.63\nNi\n0.00 0.63 0.13\nNi\n0.00 0.37 0.87\nNi\n0.00 0.13 0.37\nSn\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", + "slices": "Hf Hf Hf Hf Ni Ni Ni Ni Sn Sn 0 7 o o o 0 7 + o o 0 4 o - o 0 4 + - o 0 9 o o + 0 9 + o + 0 8 o o o 0 8 + o o 0 6 o o o 0 6 + o o 1 5 o o o 1 5 + o o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + + o 1 7 o + o 1 7 + + o 1 4 o o o 1 4 + o o 2 8 o o o 2 8 + o o 2 5 o o + 2 5 + o + 2 6 o o o 2 6 + o o 2 4 o o o 2 4 + o o 2 9 o + + 2 9 + + + 3 9 o o o 3 9 + o o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 6 o o - 3 6 + o - 3 8 o o o 3 8 + o o 4 8 o o o 4 7 o + o 4 9 o + + 5 6 o o - 5 8 o o o 5 9 o + o 6 9 o o + 6 8 o o o 7 9 o o o 7 8 o o o 8 8 + o o 9 9 + o o " + }, + { + "local_env": "P6_3/mmc\nLu (2a) [O][Lu]([O])([O])([O])([O])[O]\nO (2b) [Ga]O[Ga].[Ga]\nGa (2c) [O][Ga]([O])[O].[O].[O]\nO (4f) [Ga]O[Lu].[Lu][Lu]", + "composition": "Ga2Lu2O6", + "cif_symmetrized": "data_LuGaO3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 11.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LuGaO3\n_chemical_formula_sum 'Lu2 Ga2 O6'\n_cell_volume 121.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.25 1.0\n O O2 4 0.33 0.67 0.09 1.0\n O O3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_LuGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 11.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuGaO3\n_chemical_formula_sum 'Lu2 Ga2 O6'\n_cell_volume 121.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 1.0 0.0 1.0 1.0\n Lu Lu1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.25 1.0\n Ga Ga3 1 0.67 0.33 0.75 1.0\n O O4 1 0.33 0.67 0.09 1.0\n O O5 1 0.0 0.0 0.25 1.0\n O O6 1 0.33 0.67 0.41 1.0\n O O7 1 1.0 1.0 0.75 1.0\n O O8 1 0.67 0.33 0.91 1.0\n O O9 1 0.67 0.33 0.59 1.0\n", + "zmatrix": "Lu\nLu 1 6.8\nGa 2 3.5 1 135\nGa 1 3.5 2 16 3 37\nO 3 1.9 2 146 4 145\nO 3 2.0 5 90 2 0\nO 3 1.9 2 34 6 -180\nO 4 2.0 7 77 2 -167\nO 4 1.9 1 34 8 -64\nO 4 1.9 2 34 8 -65", + "mbid": "mb-log-kvrh-08585", + "atom_sequences": "Lu Lu Ga Ga O O O O O O", + "atom_sequences_plusplus": "Lu Lu Ga Ga O O O O O O 3.46 3.46 11.71 90 90 120", + "crystal_text_llm": "3.5 3.5 11.7\n90 89 120\nLu\n1.00 0.00 1.00\nLu\n0.00 0.00 0.50\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nO\n0.33 0.67 0.09\nO\n0.00 0.00 0.25\nO\n0.33 0.67 0.41\nO\n1.00 1.00 0.75\nO\n0.67 0.33 0.91\nO\n0.67 0.33 0.59", + "slices": "Lu Lu Ga Ga O O O O O O 0 4 o - + 0 4 + - + 0 4 + o + 0 8 o o o 0 8 o - o 0 8 + o o 1 6 - - o 1 6 o o o 1 6 o - o 1 9 - o o 1 9 - - o 1 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 4 o o o 2 6 o o o 3 7 - - o 3 7 o o o 3 7 o - o 3 8 o o o 3 9 o o o " + }, + { + "local_env": "P6_3/mmc\nLa (2a) [La]1234[La]567[La]893[La]3%10%11[La]%12%132[La]2%141[La]1%155[La]5%166[La]68%10[La]8%105[La]521[La]3%128[La]479%11%13%14%15%166%105\nLa (2c) [La]1234[La]567[La]891[La]1%10%11[La]%12%136[La]6%14%15[La]%1635[La]356[La]6%172[La]281[La]136[La]%10%12%14[La]479%11%13%15%165%1721", + "composition": "La4", + "cif_symmetrized": "data_La\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 12.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 148.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.0 0.0 1.0\n La La1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 12.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 148.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n La La1 1 0.0 0.0 0.5 1.0\n La La2 1 0.33 0.67 0.25 1.0\n La La3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "La\nLa 1 6.0\nLa 2 3.7 1 36\nLa 2 3.7 3 119 1 145", + "mbid": "mb-log-kvrh-08600", + "atom_sequences": "La La La La", + "atom_sequences_plusplus": "La La La La 3.77 3.77 12.06 90 90 120", + "crystal_text_llm": "3.8 3.8 12.1\n90 90 120\nLa\n0.00 0.00 0.00\nLa\n0.00 0.00 0.50\nLa\n0.33 0.67 0.25\nLa\n0.67 0.33 0.75", + "slices": "La La La La 0 2 - - o 0 2 o - o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o - 0 3 - - - 0 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "C2/m\nFe (1a) [Ge]1[Fe@]23[Ge]4[Fe]563[Ge]2[Fe]2345[Fe]451[Ge]2[Fe@@]5([Ge]34)[Ge]6\nFe (1c) [Ge]12[Fe@]34[Ge]5[Fe]6782[Ge]3[Fe@@]45[Ge]8[Fe@]23[Fe@@]1([Ge]62)[Ge]73\nGe (2i) [Ge]1[Fe@]23[Fe@]45[Fe@]62[Fe]2[Fe@@]7([Fe@]81[Ge@]34[Fe@]78[Ge]5)[Ge]62\nFe (2i) [Ge]1[Fe]234[Ge][Ge@]56[Fe]7892[Fe]21([Ge@@]37[Fe@@]13[Ge@@]48[Fe@]63[Ge@]921)[Ge]5\nGe (2i) [Ge]1[Fe]2[Ge]3[Fe]452[Ge@]26[Fe@@]1([Ge][Fe]34)[Fe]2[Fe]56", + "composition": "Fe4Ge4", + "cif_symmetrized": "data_FeGe\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.88\n_cell_length_b 3.92\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural FeGe\n_chemical_formula_sum 'Fe8 Ge8'\n_cell_volume 221.07\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.21 0.0 0.36 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Fe Fe2 2 0.0 0.0 0.5 1.0\n Ge Ge3 4 0.07 0.5 0.3 1.0\n Ge Ge4 4 0.18 0.0 0.84 1.0\n", + "cif_p1": "data_FeGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 4.89\n_cell_length_c 6.25\n_cell_angle_alpha 103.3\n_cell_angle_beta 108.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGe\n_chemical_formula_sum 'Fe4 Ge4'\n_cell_volume 110.54\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.0 1.0\n Fe Fe2 1 0.79 0.64 0.59 1.0\n Fe Fe3 1 0.21 0.36 0.41 1.0\n Ge Ge4 1 0.18 0.84 0.37 1.0\n Ge Ge5 1 0.82 0.16 0.63 1.0\n Ge Ge6 1 0.43 0.7 0.86 1.0\n Ge Ge7 1 0.57 0.3 0.14 1.0\n", + "zmatrix": "Fe\nFe 1 2.4\nFe 2 3.9 1 88\nFe 3 2.5 1 28 2 91\nGe 2 2.4 4 57 3 -53\nGe 3 2.4 4 66 1 -81\nGe 3 2.5 4 68 5 86\nGe 2 2.4 1 61 4 68", + "mbid": "mb-log-kvrh-08618", + "atom_sequences": "Fe Fe Fe Fe Ge Ge Ge Ge", + "atom_sequences_plusplus": "Fe Fe Fe Fe Ge Ge Ge Ge 3.92 4.89 6.25 103 108 90", + "crystal_text_llm": "3.9 4.9 6.3\n103 108 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.00\nFe\n0.79 0.64 0.59\nFe\n0.21 0.36 0.41\nGe\n0.18 0.84 0.37\nGe\n0.82 0.16 0.63\nGe\n0.43 0.70 0.86\nGe\n0.57 0.30 0.14", + "slices": "Fe Fe Fe Fe Ge Ge Ge Ge 0 2 - - - 0 6 - - - 0 6 o - - 0 1 o o o 0 1 o - o 0 5 - o - 0 7 - o o 0 7 o o o 0 4 o - o 0 3 o o o 1 5 - o - 1 7 - o o 1 7 o o o 1 6 - o - 1 6 o o - 1 2 - o - 1 3 o o o 1 4 o o o 2 7 o o o 2 3 o o o 2 3 + o o 2 5 o + o 2 5 o o o 2 4 o o o 2 4 + o o 2 6 o o o 2 6 + o o 3 7 - o o 3 7 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o - o 3 6 o o o 4 5 - + o 4 5 o + o 6 7 o o + " + }, + { + "local_env": "C2/m\nV (1a) [S][V]([S])([S])([S])([S])[S]\nS (2i) [Cr]S1([Cr])[Cr][V]1\nS (2i) [Cr][S]123[Cr][V]3[V]2[Cr]1\nCr (2i) [S][Cr]([S])([S])([S])([S])[S]", + "composition": "Cr2S4V", + "cif_symmetrized": "data_V(CrS2)2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.5\n_cell_length_b 3.42\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V(CrS2)2\n_chemical_formula_sum 'V2 Cr4 S8'\n_cell_volume 229.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Cr Cr1 4 0.24 0.5 0.72 1.0\n S S2 4 0.12 0.0 0.45 1.0\n S S3 4 0.13 0.5 0.97 1.0\n", + "cif_p1": "data_V(CrS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.11\n_cell_length_c 6.48\n_cell_angle_alpha 117.72\n_cell_angle_beta 105.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V(CrS2)2\n_chemical_formula_sum 'V1 Cr2 S4'\n_cell_volume 114.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.26 0.28 0.52 1.0\n Cr Cr2 1 0.74 0.72 0.48 1.0\n S S3 1 0.12 0.45 0.25 1.0\n S S4 1 0.88 0.55 0.75 1.0\n S S5 1 0.37 0.03 0.73 1.0\n S S6 1 0.63 0.97 0.27 1.0\n", + "zmatrix": "V\nCr 1 2.8\nCr 2 3.3 1 89\nS 3 2.4 2 45 1 36\nS 2 2.4 3 45 4 -180\nS 2 2.5 5 96 1 128\nS 3 2.5 4 96 5 -173", + "mbid": "mb-log-kvrh-08624", + "atom_sequences": "V Cr Cr S S S S", + "atom_sequences_plusplus": "V Cr Cr S S S S 3.42 6.11 6.48 117 105 90", + "crystal_text_llm": "3.4 6.1 6.5\n117 105 90\nV\n0.00 0.00 0.00\nCr\n0.26 0.28 0.52\nCr\n0.74 0.72 0.48\nS\n0.12 0.45 0.25\nS\n0.88 0.55 0.75\nS\n0.37 0.03 0.73\nS\n0.63 0.97 0.27", + "slices": "V Cr Cr S S S S 0 4 - - - 0 2 - - - 0 6 - - o 0 6 o - o 0 5 - o - 0 5 o o - 0 3 o o o 0 1 o o o 1 6 - - o 1 6 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 o o o 2 3 o o o 2 3 + o o 2 6 o o o 2 5 o + o 2 5 + + o 2 4 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [Sc@]123[Sc@]45[Sc@@]63[Sc]378[Sc@]92[Sc@]21[Sc@]14[Sc]4%105[Sc]567[Al]6784[Sc]421[Sc]396[Sc]%10574\nSc (3c) [Sc@]123[Sc@]45[Al@]63[Sc]378[Al@]92[Sc@@]21[Sc@@]15[Al]5%104[Sc]467[Sc]6785[Al]521[Sc]396[Sc]%10475", + "composition": "AlSc3", + "cif_symmetrized": "data_Sc3Al\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sc3Al\n_chemical_formula_sum 'Sc3 Al1'\n_cell_volume 86.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Sc3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Al\n_chemical_formula_sum 'Sc3 Al1'\n_cell_volume 86.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.0 0.5 1.0\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.1 2 60\nAl 3 3.1 1 60 2 -71", + "mbid": "mb-log-kvrh-08629", + "atom_sequences": "Sc Sc Sc Al", + "atom_sequences_plusplus": "Sc Sc Sc Al 4.43 4.43 4.43 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00", + "slices": "Sc Sc Sc Al 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pmmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1e) [Cu]O[Cu]\nNd (1h) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nO (2q) [Cu]O[Cu]\nCu (2q) [O][Cu]([O])([O])([O])[O]\nO (2r) O1[Cu]2[Nd]3[Cu]1[Nd]23\nO (2s) O1[Cu]2[Nd]3[Cu]1[Nd]23\nBa (2t) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2Cu3NdO7", + "cif_symmetrized": "data_Ba2NdCu3O7\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.89\n_cell_length_b 3.96\n_cell_length_c 11.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural Ba2NdCu3O7\n_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'\n_cell_volume 183.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.5 0.5 0.18 1.0\n Nd Nd1 1 0.5 0.5 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.35 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O4 2 0.0 0.0 0.16 1.0\n O O5 2 0.0 0.5 0.37 1.0\n O O6 2 0.5 0.0 0.37 1.0\n O O7 1 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2NdCu3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.96\n_cell_length_c 11.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NdCu3O7\n_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'\n_cell_volume 183.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba10 1 0.5 0.5 0.82 1.0\n Ba Ba11 1 0.5 0.5 0.18 1.0\n Nd Nd12 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.65 1.0\n Cu Cu8 1 0.0 0.0 0.35 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.84 1.0\n O O1 1 0.0 0.0 0.16 1.0\n O O2 1 0.0 0.5 0.63 1.0\n O O3 1 0.0 0.5 0.37 1.0\n O O4 1 0.5 0.0 0.63 1.0\n O O5 1 0.5 0.0 0.37 1.0\n O O6 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Ba\nBa 1 7.6\nNd 2 3.8 1 0\nCu 3 3.3 1 57 2 0\nCu 3 3.3 2 57 4 0\nCu 2 3.5 5 73 3 -180\nO 4 2.3 1 54 3 180\nO 6 1.9 5 0 2 0\nO 4 2.0 3 48 1 69\nO 5 2.0 3 48 2 -69\nO 4 2.0 3 48 9 -139\nO 5 2.0 3 48 10 139\nO 6 2.0 8 90 2 -45", + "mbid": "mb-log-kvrh-08635", + "atom_sequences": "Ba Ba Nd Cu Cu Cu O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Nd Cu Cu Cu O O O O O O O 3.89 3.96 11.9 90 90 90", + "crystal_text_llm": "3.9 4.0 11.9\n90 90 90\nBa\n0.50 0.50 0.82\nBa\n0.50 0.50 0.18\nNd\n0.50 0.50 0.50\nCu\n0.00 0.00 0.65\nCu\n0.00 0.00 0.35\nCu\n0.00 0.00 0.00\nO\n0.00 0.00 0.84\nO\n0.00 0.00 0.16\nO\n0.00 0.50 0.63\nO\n0.00 0.50 0.37\nO\n0.50 0.00 0.63\nO\n0.50 0.00 0.37\nO\n0.00 0.50 0.00", + "slices": "Ba Ba Nd Cu Cu Cu O O O O O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 8 o o o 0 8 + o o 0 12 o o + 0 12 + o + 0 10 o o o 0 10 o + o 1 7 o o o 1 7 o + o 1 7 + o o 1 7 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 12 o o o 1 12 + o o 1 9 o o o 1 9 + o o 1 11 o o o 1 11 o + o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 + o o 2 11 o o o 2 11 o + o 2 10 o o o 2 10 o + o 3 10 - o o 3 10 o o o 3 8 o - o 3 8 o o o 3 6 o o o 4 11 - o o 4 11 o o o 4 9 o - o 4 9 o o o 4 7 o o o 5 12 o - o 5 12 o o o 5 6 o o - 5 7 o o o " + }, + { + "local_env": "I4/mmm\nHf (1a) F[Hf](F)(F)(F)(F)F.[F].[F]\nNa (1b) F[Na].[F].[F].[F].[F].[F].[F].[F]\nNa (2d) F[Na].[F].[F].[F].[F].[F].[F].[F]\nF (8m) F[Hf](F)(F)F.F[Na].F[Na].[F].[Na]", + "composition": "F8HfNa3", + "cif_symmetrized": "data_Na3HfF8\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 10.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na3HfF8\n_chemical_formula_sum 'Na6 Hf2 F16'\n_cell_volume 312.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Na Na1 2 0.0 0.0 0.5 1.0\n Hf Hf2 2 0.0 0.0 0.0 1.0\n F F3 16 0.23 0.23 0.11 1.0\n", + "cif_p1": "data_Na3HfF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 6.6\n_cell_angle_alpha 114.05\n_cell_angle_beta 114.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3HfF8\n_chemical_formula_sum 'Na3 Hf1 F8'\n_cell_volume 156.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.0 1.0\n Na Na1 1 0.75 0.25 0.5 1.0\n Na Na2 1 0.25 0.75 0.5 1.0\n Hf Hf3 1 0.0 0.0 0.0 1.0\n F F4 1 0.34 0.34 0.23 1.0\n F F5 1 0.89 0.34 0.23 1.0\n F F6 1 0.34 0.89 0.23 1.0\n F F7 1 0.89 0.89 0.23 1.0\n F F8 1 0.11 0.11 0.77 1.0\n F F9 1 0.66 0.11 0.77 1.0\n F F10 1 0.11 0.66 0.77 1.0\n F F11 1 0.66 0.66 0.77 1.0\n", + "zmatrix": "Na\nNa 1 3.8\nNa 2 3.8 1 60\nHf 1 3.8 2 60 3 -71\nF 4 2.1 2 35 3 35\nF 2 2.4 1 38 5 167\nF 3 2.4 1 38 5 -167\nF 1 2.4 6 75 7 63\nF 2 4.6 3 66 4 -75\nF 2 2.4 9 33 5 -176\nF 3 2.4 9 33 5 176\nF 2 2.4 3 38 11 -59", + "mbid": "mb-log-kvrh-08657", + "atom_sequences": "Na Na Na Hf F F F F F F F F", + "atom_sequences_plusplus": "Na Na Na Hf F F F F F F F F 5.38 5.38 6.6 114 114 90", + "crystal_text_llm": "5.4 5.4 6.6\n114 114 90\nNa\n0.50 0.50 0.00\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nHf\n0.00 0.00 0.00\nF\n0.34 0.34 0.23\nF\n0.89 0.34 0.23\nF\n0.34 0.89 0.23\nF\n0.89 0.89 0.23\nF\n0.11 0.11 0.77\nF\n0.66 0.11 0.77\nF\n0.11 0.66 0.77\nF\n0.66 0.66 0.77", + "slices": "Na Na Na Hf F F F F F F F F 0 4 o o o 0 8 o o - 0 10 o o - 0 6 o o o 0 9 o o - 0 5 o o o 0 7 o o o 0 11 o o - 1 6 o - o 1 9 o o o 1 4 o o o 1 11 o o o 1 7 o - o 1 8 + o o 1 5 o o o 1 10 + o o 2 5 - o o 2 10 o o o 2 7 - o o 2 8 o + o 2 4 o o o 2 11 o o o 2 6 o o o 2 9 o + o 3 11 - - - 3 7 - - o 3 9 - o - 3 5 - o o 3 10 o - - 3 6 o - o 3 8 o o - 3 4 o o o 4 8 o o - 4 5 - o o 4 6 o - o 5 9 o o - 5 7 o - o 6 10 o o - 6 7 - o o 7 11 o o - 8 9 - o o 8 10 o - o 9 11 o - o 10 11 - o o " + }, + { + "local_env": "Cmmm\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1b) [O][W](O[W]([O])[O])[O]\nO (1d) [W]O[W]\nW (2i) [O][W]([O])([O])([O])([O])[O].[O]\nO (2j) [W]O[W]\nO (4p) [O][W]1([O])O[W]([O])([O])O[W](O1)([O])([O])[O]", + "composition": "O8W3", + "cif_symmetrized": "data_W3O8\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.5\n_cell_length_b 10.68\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W6 O16'\n_cell_volume 267.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 4 0.0 0.32 0.0 1.0\n W W1 2 0.0 0.0 0.0 1.0\n O O2 8 0.19 0.15 0.0 1.0\n O O3 4 0.0 0.31 0.5 1.0\n O O4 2 0.0 0.0 0.5 1.0\n O O5 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_W3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.25\n_cell_length_c 6.25\n_cell_angle_alpha 117.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W3 O8'\n_cell_volume 133.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W8 1 0.0 0.68 0.32 1.0\n W W9 1 0.0 0.32 0.68 1.0\n W W10 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.97 0.66 1.0\n O O1 1 0.0 0.03 0.34 1.0\n O O2 1 0.0 0.66 0.97 1.0\n O O3 1 0.0 0.5 0.5 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.0 0.34 0.03 1.0\n O O6 1 0.5 0.69 0.31 1.0\n O O7 1 0.5 0.31 0.69 1.0\n", + "zmatrix": "W\nW 1 3.9\nW 1 3.8 2 59\nO 1 2.1 2 80 3 -180\nO 3 2.0 2 22 1 180\nO 2 2.1 4 51 5 180\nO 2 2.0 1 0 4 0\nO 3 1.9 5 90 7 90\nO 3 2.0 1 22 7 -180\nO 1 1.9 7 92 4 90\nO 2 1.9 7 92 5 90", + "mbid": "mb-log-kvrh-08664", + "atom_sequences": "W W W O O O O O O O O", + "atom_sequences_plusplus": "W W W O O O O O O O O 3.86 6.25 6.25 117 90 90", + "crystal_text_llm": "3.9 6.3 6.3\n117 90 90\nW\n0.00 0.68 0.32\nW\n0.00 0.32 0.68\nW\n0.00 0.00 0.00\nO\n0.00 0.97 0.66\nO\n0.00 0.03 0.34\nO\n0.00 0.66 0.97\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.34 0.03\nO\n0.50 0.69 0.31\nO\n0.50 0.31 0.69", + "slices": "W W W O O O O O O O O 0 9 - o o 0 9 o o o 0 5 o o - 0 8 o o o 0 6 o o o 0 4 o + o 0 3 o o o 1 10 - o o 1 10 o o o 1 4 o o o 1 3 o - o 1 6 o o o 1 5 o o o 1 8 o o + 2 7 - o o 2 7 o o o 2 3 o - - 2 5 o - - 2 8 o o o 2 4 o o o 3 8 o + + 3 4 o + o 4 5 o - - 5 8 o o + " + }, + { + "local_env": "R-3\nGe (2c) [O][Ge]([O])([O])[O].[O].[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nO (6f) [Mn][Mn][Ge]O[Ge]", + "composition": "Ge2Mn2O6", + "cif_symmetrized": "data_MnGeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 14.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MnGeO3\n_chemical_formula_sum 'Mn6 Ge6 O18'\n_cell_volume 328.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 6 0.0 0.0 0.37 1.0\n Ge Ge1 6 0.0 0.0 0.16 1.0\n O O2 18 0.01 0.63 0.43 1.0\n", + "cif_p1": "data_MnGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 5.67\n_cell_angle_alpha 63.25\n_cell_angle_beta 63.25\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGeO3\n_chemical_formula_sum 'Mn2 Ge2 O6'\n_cell_volume 109.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.37 0.37 0.9 1.0\n Mn Mn1 1 0.63 0.63 0.1 1.0\n Ge Ge2 1 0.84 0.84 0.47 1.0\n Ge Ge3 1 0.16 0.16 0.53 1.0\n O O4 1 0.04 0.44 0.72 1.0\n O O5 1 0.44 0.8 0.72 1.0\n O O6 1 0.8 0.04 0.72 1.0\n O O7 1 0.96 0.56 0.28 1.0\n O O8 1 0.56 0.2 0.28 1.0\n O O9 1 0.2 0.96 0.28 1.0\n", + "zmatrix": "Mn\nMn 1 3.9\nGe 2 3.5 1 58\nGe 1 3.5 2 58 3 180\nO 4 1.9 1 32 2 -97\nO 3 2.0 1 29 5 75\nO 1 2.1 5 104 6 -109\nO 3 1.9 2 32 6 125\nO 4 2.0 2 29 5 -140\nO 2 2.1 5 54 6 -67", + "mbid": "mb-log-kvrh-08667", + "atom_sequences": "Mn Mn Ge Ge O O O O O O", + "atom_sequences_plusplus": "Mn Mn Ge Ge O O O O O O 5.11 5.11 5.67 63 63 60", + "crystal_text_llm": "5.1 5.1 5.7\n63 63 59\nMn\n0.37 0.37 0.90\nMn\n0.63 0.63 0.10\nGe\n0.84 0.84 0.47\nGe\n0.16 0.16 0.53\nO\n0.04 0.44 0.72\nO\n0.44 0.80 0.72\nO\n0.80 0.04 0.72\nO\n0.96 0.56 0.28\nO\n0.56 0.20 0.28\nO\n0.20 0.96 0.28", + "slices": "Mn Mn Ge Ge O O O O O O 0 9 o - + 0 4 o o o 0 7 - o + 0 6 o o o 0 8 o o + 0 5 o o o 1 8 o o o 1 5 o o - 1 9 o o o 1 4 + o - 1 7 o o o 1 6 o + - 2 5 o o o 2 8 o + o 2 7 o o o 2 4 + o o 2 9 + o o 2 6 o + o 3 9 o - o 3 6 - o o 3 7 - o o 3 4 o o o 3 5 o - o 3 8 o o o " + }, + { + "local_env": "Cmcm\nTh (2c) [Al]1[Al]2[Th@]34[Th@@]56[Al]1[Th]1782[Al]245[Th@]43[Al]8[Al]1[Al]7[Th@]624\nAl (2c) [Th]123[Th]4567[Th]89%101[Th]1%11%122[Th]2%1334[Th]345[Al]568[Al]7912[Al]%12%134[Th]%10%1135", + "composition": "Al2Th2", + "cif_symmetrized": "data_ThAl\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 4.46\n_cell_length_b 11.45\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural ThAl\n_chemical_formula_sum 'Th4 Al4'\n_cell_volume 213.89\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.14 0.75 1.0\n Al Al1 4 0.0 0.43 0.75 1.0\n", + "cif_p1": "data_ThAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.46\n_cell_length_c 6.15\n_cell_angle_alpha 111.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAl\n_chemical_formula_sum 'Th2 Al2'\n_cell_volume 106.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th2 1 0.75 0.14 0.29 1.0\n Th Th3 1 0.25 0.86 0.71 1.0\n Al Al0 1 0.75 0.43 0.86 1.0\n Al Al1 1 0.25 0.57 0.14 1.0\n", + "zmatrix": "Th\nTh 1 3.9\nAl 2 3.2 1 54\nAl 1 3.2 2 54 3 -180", + "mbid": "mb-log-kvrh-08674", + "atom_sequences": "Th Th Al Al", + "atom_sequences_plusplus": "Th Th Al Al 4.18 4.46 6.15 111 90 90", + "crystal_text_llm": "4.2 4.5 6.1\n111 90 90\nTh\n0.75 0.14 0.29\nTh\n0.25 0.86 0.71\nAl\n0.75 0.43 0.86\nAl\n0.25 0.57 0.14", + "slices": "Th Th Al Al 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o - - 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + " + }, + { + "local_env": "P6_3/mmc\nEu (2c) [Eu]1234[Eu]567[Eu]891[Eu]1%1045[Eu]45%11[Eu@@]%122[Eu@]34[Eu@@]27[Eu@@]36[Eu@]48[Eu@@]9%12[Eu]154[Eu]%10%1123", + "composition": "Eu2", + "cif_symmetrized": "data_Eu\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu2\n_cell_volume 92.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu2\n_cell_volume 92.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.33 0.67 0.25 1.0\n Eu Eu1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Eu\nEu 1 4.0", + "mbid": "mb-log-kvrh-08690", + "atom_sequences": "Eu Eu", + "atom_sequences_plusplus": "Eu Eu 4.05 4.05 6.51 90 90 120", + "crystal_text_llm": "4.1 4.1 6.5\n90 90 119\nEu\n0.33 0.67 0.25\nEu\n0.67 0.33 0.75", + "slices": "Eu Eu 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4/mmm\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (1b) [Mg]Cl.[Cs][Cs].[Cs][Cs].[Mg]\nCs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nMg (2e) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Mg]Cl.[Cs]\nCl (4g) [Mg]Cl.[Cs][Cs].[Mg]", + "composition": "Cl7Cs3Mg2", + "cif_symmetrized": "data_Cs3Mg2Cl7\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 27.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Cs3Mg2Cl7\n_chemical_formula_sum 'Cs6 Mg4 Cl14'\n_cell_volume 721.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 4 0.0 0.0 0.18 1.0\n Cs Cs1 2 0.0 0.0 0.0 1.0\n Mg Mg2 4 0.0 0.0 0.4 1.0\n Cl Cl3 8 0.0 0.5 0.09 1.0\n Cl Cl4 4 0.0 0.0 0.31 1.0\n Cl Cl5 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Cs3Mg2Cl7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 14.09\n_cell_angle_alpha 100.52\n_cell_angle_beta 100.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3Mg2Cl7\n_chemical_formula_sum 'Cs3 Mg2 Cl7'\n_cell_volume 360.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.18 0.18 0.37 1.0\n Cs Cs1 1 0.82 0.82 0.63 1.0\n Cs Cs2 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.4 0.4 0.81 1.0\n Mg Mg4 1 0.6 0.6 0.19 1.0\n Cl Cl5 1 0.41 0.91 0.81 1.0\n Cl Cl6 1 0.31 0.31 0.62 1.0\n Cl Cl7 1 0.91 0.41 0.81 1.0\n Cl Cl8 1 0.09 0.59 0.19 1.0\n Cl Cl9 1 0.69 0.69 0.38 1.0\n Cl Cl10 1 0.59 0.09 0.19 1.0\n Cl Cl11 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Cs\nCs 1 5.1\nCs 1 5.0 2 134\nMg 2 4.4 1 78 3 -180\nMg 1 4.4 3 56 2 0\nCl 4 2.6 2 54 1 -120\nCl 4 2.5 1 0 6 95\nCl 4 2.6 2 54 7 120\nCl 5 2.6 1 54 3 60\nCl 5 2.5 2 0 9 140\nCl 5 2.6 1 54 10 120\nCl 5 2.6 3 54 11 119", + "mbid": "mb-log-kvrh-08691", + "atom_sequences": "Cs Cs Cs Mg Mg Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Cs Cs Cs Mg Mg Cl Cl Cl Cl Cl Cl Cl 5.15 5.15 14.09 100 100 90", + "crystal_text_llm": "5.1 5.1 14.1\n100 100 90\nCs\n0.18 0.18 0.37\nCs\n0.82 0.82 0.63\nCs\n0.00 0.00 0.00\nMg\n0.40 0.40 0.81\nMg\n0.60 0.60 0.19\nCl\n0.41 0.91 0.81\nCl\n0.31 0.31 0.62\nCl\n0.91 0.41 0.81\nCl\n0.09 0.59 0.19\nCl\n0.69 0.69 0.38\nCl\n0.59 0.09 0.19\nCl\n0.50 0.50 0.00", + "slices": "Cs Cs Cs Mg Mg Cl Cl Cl Cl Cl Cl Cl 0 8 o - o 0 8 o o o 0 10 - o o 0 10 o o o 0 9 - - o 0 9 - o o 0 9 o - o 0 9 o o o 0 6 o o o 1 9 o o o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 o + o 2 7 - - - 2 7 - o - 2 5 - - - 2 5 o - - 2 11 - - o 2 11 - o o 2 11 o - o 2 11 o o o 2 10 - o o 2 10 o o o 2 8 o - o 2 8 o o o 3 6 o o o 3 5 o o o 3 5 o - o 3 7 - o o 3 7 o o o 3 11 o o + 4 11 o o o 4 8 o o o 4 8 + o o 4 10 o + o 4 10 o o o 4 9 o o o " + }, + { + "local_env": "P4/mmm\nPt (1a) [Hg]1=[Hg][Pt]23[Hg]4[Hg]5[Pt]61[Hg]1[Hg]3[Pt]3451[Hg]6[Hg]23\nHg (2e) [Hg]1[Pt]234[Pt]51([Hg]2)[Hg]1264[Hg]3[Pt]342[Pt]6([Hg]51)([Hg]3)[Hg]4", + "composition": "Hg2Pt", + "cif_symmetrized": "data_Hg2Pt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 2.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural Hg2Pt\n_chemical_formula_sum 'Hg2 Pt1'\n_cell_volume 70.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 2 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hg2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg2Pt\n_chemical_formula_sum 'Hg2 Pt1'\n_cell_volume 70.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.0 1.0\n Hg Hg2 1 0.5 0.0 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Hg\nHg 1 3.4\nPt 1 2.8 2 53", + "mbid": "mb-log-kvrh-08693", + "atom_sequences": "Hg Hg Pt", + "atom_sequences_plusplus": "Hg Hg Pt 2.99 4.84 4.84 90 90 90", + "crystal_text_llm": "3.0 4.8 4.8\n90 90 90\nHg\n0.50 0.50 0.00\nHg\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", + "slices": "Hg Hg Pt 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 + o + 1 1 + o o 2 2 + o o " + }, + { + "local_env": "Pmn2_1\nO (2a) O1[Mn][Ca][Mn][Ca][Mn]1.[Mn]\nO (2a) [Ca]1[Ca][Mn@@]23O[Mn@@]1([Ca]2)[Ca]3\nCa (2a) [O][Ca][O].[O].[O].[O].[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]", + "composition": "Ca2Mn2O4", + "cif_symmetrized": "data_CaMnO2\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.29\n_cell_length_b 4.74\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural CaMnO2\n_chemical_formula_sum 'Ca2 Mn2 O4'\n_cell_volume 102.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.37 1.0\n Mn Mn1 2 0.0 0.0 0.88 1.0\n O O2 2 0.0 0.5 0.37 1.0\n O O3 2 0.0 0.5 0.89 1.0\n", + "cif_p1": "data_CaMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 4.74\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnO2\n_chemical_formula_sum 'Ca2 Mn2 O4'\n_cell_volume 102.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.56 0.5 0.88 1.0\n Ca Ca1 1 0.06 0.0 0.62 1.0\n Mn Mn2 1 0.56 0.51 0.37 1.0\n Mn Mn3 1 0.06 0.01 0.13 1.0\n O O4 1 0.06 0.49 0.14 1.0\n O O5 1 0.56 1.0 0.88 1.0\n O O6 1 0.06 0.5 0.62 1.0\n O O7 1 0.56 0.99 0.36 1.0\n", + "zmatrix": "Ca\nCa 1 3.4\nMn 2 3.3 1 60\nMn 2 3.2 3 61 1 180\nO 3 2.2 4 44 2 -123\nO 1 2.4 3 90 2 -145\nO 3 2.3 2 46 1 -55\nO 3 2.3 5 90 7 -92", + "mbid": "mb-log-kvrh-08706", + "atom_sequences": "Ca Ca Mn Mn O O O O", + "atom_sequences_plusplus": "Ca Ca Mn Mn O O O O 3.29 4.74 6.54 90 90 90", + "crystal_text_llm": "3.3 4.7 6.5\n90 90 90\nCa\n0.56 0.50 0.88\nCa\n0.06 0.00 0.62\nMn\n0.56 0.51 0.37\nMn\n0.06 0.01 0.13\nO\n0.06 0.49 0.14\nO\n0.56 1.00 0.88\nO\n0.06 0.50 0.62\nO\n0.56 0.99 0.36", + "slices": "Ca Ca Mn Mn O O O O 0 6 o o o 0 6 + o o 0 4 o o + 0 4 + o + 0 5 o - o 0 5 o o o 1 7 - - o 1 7 o - o 1 6 o - o 1 6 o o o 1 5 - - o 1 5 o - o 2 4 o o o 2 4 + o o 2 7 o - o 2 7 o o o 2 6 o o o 2 6 + o o 3 5 - - - 3 5 o - - 3 7 - - o 3 7 o - o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P-62m\nSr (1b) [Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg][Sr].[Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Sr][Mg][Sr][Mg][Sr].[Mg].[Mg]\nMg (3f) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Sr].[Mg][Sr][Mg][Sr].[Sr]", + "composition": "Mg5Sr", + "cif_symmetrized": "data_SrMg5\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 6.19\n_cell_length_b 6.19\n_cell_length_c 5.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural SrMg5\n_chemical_formula_sum 'Sr1 Mg5'\n_cell_volume 167.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.5 1.0\n Mg Mg1 3 0.0 0.5 0.0 1.0\n Mg Mg2 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_SrMg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 6.19\n_cell_length_c 6.19\n_cell_angle_alpha 60.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg5\n_chemical_formula_sum 'Sr1 Mg5'\n_cell_volume 167.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.67 0.33 1.0\n Mg Mg1 1 0.0 0.17 0.83 1.0\n Mg Mg2 1 0.5 0.33 0.0 1.0\n Mg Mg3 1 0.0 0.16 0.33 1.0\n Mg Mg4 1 0.5 0.0 0.67 1.0\n Mg Mg5 1 0.0 0.67 0.84 1.0\n", + "zmatrix": "Sr\nMg 1 4.0\nMg 1 3.6 2 90\nMg 2 3.1 3 30 1 142\nMg 2 3.1 4 60 3 -40\nMg 2 3.1 1 68 5 152", + "mbid": "mb-log-kvrh-08709", + "atom_sequences": "Sr Mg Mg Mg Mg Mg", + "atom_sequences_plusplus": "Sr Mg Mg Mg Mg Mg 5.06 6.19 6.19 60 90 90", + "crystal_text_llm": "5.1 6.2 6.2\n60 90 90\nSr\n0.50 0.67 0.33\nMg\n0.00 0.17 0.83\nMg\n0.50 0.33 0.00\nMg\n0.00 0.16 0.33\nMg\n0.50 0.00 0.67\nMg\n0.00 0.67 0.84", + "slices": "Sr Mg Mg Mg Mg Mg 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 0 1 o + - 0 1 + o o 0 1 + + - 0 5 o o - 0 5 o o o 0 5 + o - 0 5 + o o 0 2 o o o 0 2 o o + 0 2 o + o 0 4 o o o 0 4 o + - 0 4 o + o 1 4 - o o 1 4 o o o 1 2 - o + 1 2 o o + 1 3 o o o 1 3 o o + 1 5 o - o 1 5 o o o 2 3 o o o 2 3 + o o 2 5 o o - 2 5 + o - 2 4 o o - 2 4 o o o 2 4 o + - 3 4 - o o 3 4 o o o 3 5 o - o 3 5 o o - 4 5 o - o 4 5 + - o " + }, + { + "local_env": "Fdd2\nNa (2a) [Na][S].[S].[S].[S].[S].[S]\nBi (2a) [S][Bi]([S])[S].[S].[S].[S]\nS (4b) [Na][S]([Bi])([Bi])([Na])[Na].[Bi]", + "composition": "Bi2Na2S4", + "cif_symmetrized": "data_NaBiS2\n_symmetry_space_group_name_H-M Fdd2\n_cell_length_a 8.14\n_cell_length_b 11.8\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 43\n_chemical_formula_structural NaBiS2\n_chemical_formula_sum 'Na8 Bi8 S16'\n_cell_volume 784.69\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/4, y+3/4, z+3/4'\n 4 'x+1/4, -y+3/4, z+3/4'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z'\n 7 '-x+3/4, y+1/4, z+3/4'\n 8 'x+3/4, -y+1/4, z+3/4'\n 9 'x+1/2, y, z+1/2'\n 10 '-x+1/2, -y, z+1/2'\n 11 '-x+3/4, y+3/4, z+1/4'\n 12 'x+3/4, -y+3/4, z+1/4'\n 13 'x, y+1/2, z+1/2'\n 14 '-x, -y+1/2, z+1/2'\n 15 '-x+1/4, y+1/4, z+1/4'\n 16 'x+1/4, -y+1/4, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.0 0.0 0.0 1.0\n Bi Bi1 8 0.0 0.0 0.48 1.0\n S S2 16 0.01 0.24 0.51 1.0\n", + "cif_p1": "data_NaBiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 7.17\n_cell_angle_alpha 113.79\n_cell_angle_beta 113.79\n_cell_angle_gamma 89.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiS2\n_chemical_formula_sum 'Na2 Bi2 S4'\n_cell_volume 196.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 1.0 1.0 1.0 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Bi Bi2 1 0.73 0.23 0.5 1.0\n Bi Bi3 1 0.48 0.48 1.0 1.0\n S S4 1 0.01 0.49 0.98 1.0\n S S5 1 0.51 0.03 0.02 1.0\n S S6 1 0.74 0.76 0.48 1.0\n S S7 1 0.28 0.26 0.52 1.0\n", + "zmatrix": "Na\nNa 1 4.1\nBi 2 4.1 1 62\nBi 3 4.1 2 61 1 71\nS 4 2.7 2 88 3 -143\nS 3 2.8 2 88 1 -140\nS 2 2.9 1 48 3 -59\nS 3 2.7 4 43 2 -53", + "mbid": "mb-log-kvrh-08712", + "atom_sequences": "Na Na Bi Bi S S S S", + "atom_sequences_plusplus": "Na Na Bi Bi S S S S 5.77 5.77 7.17 113 113 89", + "crystal_text_llm": "5.8 5.8 7.2\n113 113 89\nNa\n1.00 1.00 1.00\nNa\n0.25 0.75 0.50\nBi\n0.73 0.23 0.50\nBi\n0.48 0.48 1.00\nS\n0.01 0.49 0.98\nS\n0.51 0.03 0.02\nS\n0.74 0.76 0.48\nS\n0.28 0.26 0.52", + "slices": "Na Na Bi Bi S S S S 0 6 o o o 0 4 + + o 0 4 + o o 0 5 o + + 0 5 + + + 0 7 + + + 1 4 o o - 1 7 o + o 1 7 o o o 1 6 - o o 1 6 o o o 1 5 o + + 2 5 o o o 2 6 o o o 2 6 o - o 2 7 o o o 2 7 + o o 2 4 + o o 3 7 o o o 3 5 o + + 3 5 o o + 3 4 o o o 3 4 + o o 3 6 o o + " + }, + { + "local_env": "I4/mmm\nAu (1a) [Na][Au]([Na])([Na])[Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na]\nNa (1b) [Na][Au]([Na])([Na])[Na].[Na][Au][Na].[Na][Na].[Na][Au].[Au]\nNa (2d) [Na][Au][Na].[Na][Na].[Na][Au].[Na].[Na].[Na].[Na].[Au].[Au]", + "composition": "AuNa3", + "cif_symmetrized": "data_Na3Au\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 7.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Na3Au\n_chemical_formula_sum 'Na6 Au2'\n_cell_volume 199.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.0 0.5 0.25 1.0\n Na Na1 2 0.0 0.0 0.5 1.0\n Au Au2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Na3Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.27\n_cell_length_c 5.27\n_cell_angle_alpha 122.03\n_cell_angle_beta 122.03\n_cell_angle_gamma 86.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Au\n_chemical_formula_sum 'Na3 Au1'\n_cell_volume 99.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Na Na2 1 0.5 0.5 0.0 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nNa 1 3.2 2 56\nAu 1 3.2 2 56 3 -93", + "mbid": "mb-log-kvrh-08714", + "atom_sequences": "Na Na Na Au", + "atom_sequences_plusplus": "Na Na Na Au 5.27 5.27 5.27 122 122 86", + "crystal_text_llm": "5.3 5.3 5.3\n122 122 86\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nNa\n0.50 0.50 0.00\nAu\n0.00 0.00 0.00", + "slices": "Na Na Na Au 0 1 o - - 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 3 + + + " + }, + { + "local_env": "I4/mmm\nLi (1a) [Li][Fe]123P4[Fe@@]53[Fe@]36[Fe@@]72P1P1[Fe@@]28P4[Fe@@]42P(P56)[Fe@@]24[Fe@@]18P2P37\nFe (2d) [Li][Fe]1P2[Fe]P3[Fe]4562P1[Fe]4(P5[Fe@]36[Li])([Li])[Li]\nP (2e) [Li][Fe@]12[Fe]3P42([Fe]1([Fe@@]34[Li])([Li])[Li])[P]", + "composition": "Fe2LiP2", + "cif_symmetrized": "data_Li(FeP)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li(FeP)2\n_chemical_formula_sum 'Li2 Fe4 P4'\n_cell_volume 128.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.5 0.25 1.0\n P P2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_Li(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 5.25\n_cell_length_c 3.76\n_cell_angle_alpha 68.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(FeP)2\n_chemical_formula_sum 'Li1 Fe2 P2'\n_cell_volume 64.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.5 0.25 1.0\n Fe Fe2 1 0.75 0.5 0.75 1.0\n P P3 1 0.63 0.25 0.37 1.0\n P P4 1 0.37 0.75 0.63 1.0\n", + "zmatrix": "Li\nFe 1 2.9\nFe 2 2.7 1 117\nP 2 2.2 3 53 1 -20\nP 2 2.2 3 53 4 -180", + "mbid": "mb-log-kvrh-08717", + "atom_sequences": "Li Fe Fe P P", + "atom_sequences_plusplus": "Li Fe Fe P P 3.76 5.25 3.76 68 90 111", + "crystal_text_llm": "3.8 5.2 3.8\n68 90 111\nLi\n0.00 0.00 0.00\nFe\n0.25 0.50 0.25\nFe\n0.75 0.50 0.75\nP\n0.63 0.25 0.37\nP\n0.37 0.75 0.63", + "slices": "Li Fe Fe P P 0 1 - - o 0 1 o o - 0 1 o o o 0 1 o - o 0 4 - - - 0 4 - - o 0 4 o o - 0 4 o - - 0 4 o - o 0 3 - o - 0 3 - o o 0 3 - - o 0 3 o o - 0 3 o o o 0 2 - o - 0 2 - - - 0 2 - - o 0 2 o o - 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o + 3 4 o - o " + }, + { + "local_env": "Pbcn\nC (4c) O=C=O\nO (8d) [C]=O", + "composition": "C4O8", + "cif_symmetrized": "data_CO2\n_symmetry_space_group_name_H-M Pbcn\n_cell_length_a 4.92\n_cell_length_b 7.23\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 60\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 192.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'x+1/2, y+1/2, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 4 0.0 0.36 0.75 1.0\n O O1 8 0.19 0.36 0.88 1.0\n", + "cif_p1": "data_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 4.92\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 192.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.25 0.5 0.86 1.0\n C C1 1 0.25 0.0 0.36 1.0\n C C2 1 0.75 0.0 0.64 1.0\n C C3 1 0.75 0.5 0.14 1.0\n O O4 1 0.88 0.31 0.14 1.0\n O O5 1 0.62 0.69 0.14 1.0\n O O6 1 0.88 0.19 0.64 1.0\n O O7 1 0.12 0.81 0.36 1.0\n O O8 1 0.62 0.81 0.64 1.0\n O O9 1 0.38 0.19 0.36 1.0\n O O10 1 0.38 0.31 0.86 1.0\n O O11 1 0.12 0.69 0.86 1.0\n", + "zmatrix": "C\nC 1 4.4\nC 2 3.4 1 60\nC 2 4.0 3 72 1 99\nO 4 1.2 3 63 2 -108\nO 4 1.2 5 179 2 -114\nO 3 1.2 5 66 4 -74\nO 6 3.2 1 43 2 92\nO 1 3.0 7 54 8 -50\nO 2 1.2 4 27 3 63\nO 1 1.2 3 27 7 -121\nO 1 1.2 11 179 9 -122", + "mbid": "mb-log-kvrh-08722", + "atom_sequences": "C C C C O O O O O O O O", + "atom_sequences_plusplus": "C C C C O O O O O O O O 5.41 4.92 7.23 90 90 90", + "crystal_text_llm": "5.4 4.9 7.2\n90 90 90\nC\n0.25 0.50 0.86\nC\n0.25 0.00 0.36\nC\n0.75 0.00 0.64\nC\n0.75 0.50 0.14\nO\n0.88 0.31 0.14\nO\n0.62 0.69 0.14\nO\n0.88 0.19 0.64\nO\n0.12 0.81 0.36\nO\n0.62 0.81 0.64\nO\n0.38 0.19 0.36\nO\n0.38 0.31 0.86\nO\n0.12 0.69 0.86", + "slices": "C C C C O O O O O O O O 0 11 o o o 0 10 o o o 1 7 o - o 1 9 o o o 2 8 o - o 2 6 o o o 3 5 o o o 3 4 o o o " + }, + { + "local_env": "P-6m2\nMg (1a) P1=[Rh]P=[Rh]P([Rh]1)[Mg]P1[Rh]P=[Rh]P=[Rh]1\nP (1c) [Rh]1234P567[Rh]891[Rh]125[Rh]236[Rh@@]35[Rh@]91[Rh@]15[Rh]478[Rh@]231\nRh (3j) [Rh]12[Rh]3P452[Rh]2678P1[Rh@]16[Rh](P32)P8[Rh]5[Rh]4P71\nRh (3k) [Rh]1P2[Rh]3[Rh]4562P271[Rh]P5[Rh]6P34([Mg]2)[Mg]7\nP (3k) [Rh]1[Rh][Rh@]23[Mg][Rh]451[Mg]P125[Rh]4[Rh]31", + "composition": "MgP4Rh6", + "cif_symmetrized": "data_Mg(P2Rh3)2\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Mg(P2Rh3)2\n_chemical_formula_sum 'Mg1 P4 Rh6'\n_cell_volume 155.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 3 0.38 0.19 0.5 1.0\n P P2 1 0.33 0.67 0.0 1.0\n Rh Rh3 3 0.19 0.38 0.5 1.0\n Rh Rh4 3 0.53 0.47 0.0 1.0\n", + "cif_p1": "data_Mg(P2Rh3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(P2Rh3)2\n_chemical_formula_sum 'Mg1 P4 Rh6'\n_cell_volume 155.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.81 0.19 0.5 1.0\n P P2 1 0.38 0.19 0.5 1.0\n P P3 1 0.33 0.67 0.0 1.0\n P P4 1 0.81 0.62 0.5 1.0\n Rh Rh5 1 0.19 0.81 0.5 1.0\n Rh Rh6 1 0.19 0.38 0.5 1.0\n Rh Rh7 1 0.53 0.07 0.0 1.0\n Rh Rh8 1 0.93 0.47 0.0 1.0\n Rh Rh9 1 0.53 0.47 0.0 1.0\n Rh Rh10 1 0.62 0.81 0.5 1.0\n", + "zmatrix": "Mg\nP 1 5.5\nP 1 2.9 2 24\nP 3 4.0 1 71 2 114\nP 2 3.1 3 60 4 31\nRh 4 2.5 3 105 5 -96\nRh 3 2.3 4 36 1 -77\nRh 3 2.5 2 51 1 -11\nRh 5 2.5 2 51 8 -67\nRh 3 2.5 5 51 4 39\nRh 5 2.3 4 36 10 -179", + "mbid": "mb-log-kvrh-08739", + "atom_sequences": "Mg P P P P Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Mg P P P P Rh Rh Rh Rh Rh Rh 7.11 7.11 3.54 90 90 120", + "crystal_text_llm": "7.1 7.1 3.5\n90 90 119\nMg\n0.00 0.00 0.00\nP\n0.81 0.19 0.50\nP\n0.38 0.19 0.50\nP\n0.33 0.67 0.00\nP\n0.81 0.62 0.50\nRh\n0.19 0.81 0.50\nRh\n0.19 0.38 0.50\nRh\n0.53 0.07 0.00\nRh\n0.93 0.47 0.00\nRh\n0.53 0.47 0.00\nRh\n0.62 0.81 0.50", + "slices": "Mg P P P P Rh Rh Rh Rh Rh Rh 0 10 - - - 0 10 - - o 0 1 - o - 0 1 - o o 0 5 o - - 0 5 o - o 0 4 - - - 0 4 - - o 0 6 o o - 0 6 o o o 0 2 o o - 0 2 o o o 1 7 o o o 1 7 o o + 1 10 o - o 1 8 o o o 1 8 o o + 1 6 + o o 2 6 o o o 2 7 o o o 2 7 o o + 2 5 o - o 2 9 o o o 2 9 o o + 3 8 - o o 3 5 o o - 3 5 o o o 3 7 o + o 3 6 o o - 3 6 o o o 3 9 o o o 3 10 o o - 3 10 o o o 4 9 o o o 4 9 o o + 4 10 o o o 4 8 o o o 4 8 o o + 4 5 + o o 5 8 - o o 5 8 - o + 5 7 o + o 5 7 o + + 6 8 - o o 6 8 - o + 6 9 o o o 6 9 o o + 7 9 o o o 7 10 o - - 7 10 o - o 7 8 o o o 8 9 o o o 9 10 o o - 9 10 o o o " + }, + { + "local_env": "C2/m\nCr (1a) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nV (2i) [Te][V]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [V][Cr][Te][Cr][V].[V]\nTe (2i) [V][V@]1([Cr])[V][Te]1.[Te]", + "composition": "CrTe4V2", + "cif_symmetrized": "data_V2CrTe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.13\n_cell_length_b 3.95\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2CrTe4\n_chemical_formula_sum 'V4 Cr2 Te8'\n_cell_volume 340.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.24 0.5 0.7 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.11 0.0 0.45 1.0\n Te Te3 4 0.14 0.5 0.98 1.0\n", + "cif_p1": "data_V2CrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.83\n_cell_length_c 7.33\n_cell_angle_alpha 115.46\n_cell_angle_beta 105.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CrTe4\n_chemical_formula_sum 'V2 Cr1 Te4'\n_cell_volume 170.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.3 0.51 1.0\n V V1 1 0.74 0.7 0.49 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.22 1.0\n Te Te4 1 0.89 0.55 0.78 1.0\n Te Te5 1 0.36 0.02 0.72 1.0\n Te Te6 1 0.64 0.98 0.28 1.0\n", + "zmatrix": "V\nV 1 3.5\nCr 1 3.3 2 93\nTe 1 2.7 2 51 3 -37\nTe 2 2.7 1 51 4 -180\nTe 1 2.9 5 90 3 116\nTe 2 2.9 4 90 5 -168", + "mbid": "mb-log-kvrh-08748", + "atom_sequences": "V V Cr Te Te Te Te", + "atom_sequences_plusplus": "V V Cr Te Te Te Te 3.95 6.83 7.33 115 105 90", + "crystal_text_llm": "3.9 6.8 7.3\n115 105 90\nV\n0.26 0.30 0.51\nV\n0.74 0.70 0.49\nCr\n0.00 0.00 0.00\nTe\n0.11 0.45 0.22\nTe\n0.89 0.55 0.78\nTe\n0.36 0.02 0.72\nTe\n0.64 0.98 0.28", + "slices": "V V Cr Te Te Te Te 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "Pnma\nMn (4b) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (4c) Cl[Mn].[Mn].[Tl].[Tl]\nTl (4c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]\nCl (8d) Cl[Mn].[Mn].[Tl].[Tl]", + "composition": "Cl12Mn4Tl4", + "cif_symmetrized": "data_MnTlCl3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.12\n_cell_length_b 10.17\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn4 Tl4 Cl12'\n_cell_volume 517.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.5 1.0\n Tl Tl1 4 0.01 0.75 1.0 1.0\n Cl Cl2 8 0.22 0.02 0.22 1.0\n Cl Cl3 4 0.0 0.25 0.54 1.0\n", + "cif_p1": "data_MnTlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.12\n_cell_length_b 7.14\n_cell_length_c 10.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn4 Tl4 Cl12'\n_cell_volume 517.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn12 1 0.0 0.5 0.5 1.0\n Mn Mn13 1 0.5 0.0 0.0 1.0\n Mn Mn14 1 0.5 0.0 0.5 1.0\n Mn Mn15 1 0.0 0.5 0.0 1.0\n Tl Tl16 1 0.01 1.0 0.25 1.0\n Tl Tl17 1 0.51 0.5 0.25 1.0\n Tl Tl18 1 0.49 0.5 0.75 1.0\n Tl Tl19 1 0.99 0.0 0.75 1.0\n Cl Cl0 1 0.72 0.28 0.52 1.0\n Cl Cl1 1 0.22 0.22 0.98 1.0\n Cl Cl2 1 0.78 0.78 0.48 1.0\n Cl Cl3 1 0.28 0.72 0.02 1.0\n Cl Cl4 1 0.28 0.72 0.48 1.0\n Cl Cl5 1 0.78 0.78 0.02 1.0\n Cl Cl6 1 0.22 0.22 0.52 1.0\n Cl Cl7 1 0.72 0.28 0.98 1.0\n Cl Cl8 1 0.5 0.96 0.75 1.0\n Cl Cl9 1 0.0 0.54 0.75 1.0\n Cl Cl10 1 1.0 0.46 0.25 1.0\n Cl Cl11 1 0.5 0.04 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 7.2\nMn 1 5.0 2 45\nMn 2 5.0 1 45 3 -180\nTl 1 4.4 4 55 2 133\nTl 3 4.4 2 55 1 -47\nTl 1 4.3 3 55 6 -90\nTl 3 4.3 7 71 6 119\nCl 3 2.5 7 48 6 56\nCl 7 3.6 3 86 1 89\nCl 9 3.6 6 61 7 -63\nCl 4 2.5 6 47 5 62\nCl 1 2.5 6 47 7 58\nCl 12 3.6 6 63 11 61\nCl 3 2.5 1 8 9 144\nCl 7 3.3 10 62 8 -39\nCl 7 3.3 13 64 11 68\nCl 1 2.6 7 54 13 -123\nCl 6 3.5 9 63 14 15\nCl 3 2.6 2 6 6 5", + "mbid": "mb-log-kvrh-08763", + "atom_sequences": "Mn Mn Mn Mn Tl Tl Tl Tl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Mn Mn Mn Mn Tl Tl Tl Tl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 7.12 7.14 10.17 90 90 90", + "crystal_text_llm": "7.1 7.1 10.2\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.00 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.00\nTl\n0.01 1.00 0.25\nTl\n0.51 0.50 0.25\nTl\n0.49 0.50 0.75\nTl\n0.99 0.00 0.75\nCl\n0.72 0.28 0.52\nCl\n0.22 0.22 0.98\nCl\n0.78 0.78 0.48\nCl\n0.28 0.72 0.02\nCl\n0.28 0.72 0.48\nCl\n0.78 0.78 0.02\nCl\n0.22 0.22 0.52\nCl\n0.72 0.28 0.98\nCl\n0.50 0.96 0.75\nCl\n0.00 0.54 0.75\nCl\n1.00 0.46 0.25\nCl\n0.50 0.04 0.25", + "slices": "Mn Mn Mn Mn Tl Tl Tl Tl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 18 - o o 0 8 - o o 0 10 - o o 0 14 o o o 0 12 o o o 0 17 o o o 1 11 o - o 1 9 o o - 1 19 o o o 1 16 o - - 1 13 o - o 1 15 o o - 2 12 o - o 2 19 o o o 2 14 o o o 2 10 o - o 2 16 o - o 2 8 o o o 3 15 - o - 3 18 - o o 3 13 - o o 3 9 o o - 3 17 o o - 3 11 o o o 4 13 - o o 4 18 - o o 4 18 - + o 4 10 - o o 4 15 - + - 4 19 - + o 4 19 o + o 4 8 - + o 4 11 o o o 4 12 o o o 4 9 o + - 4 14 o + o 5 9 o o - 5 19 o o o 5 19 o + o 5 14 o o o 5 18 - o o 5 18 o o o 5 11 o o o 5 12 o o o 5 15 o o - 5 8 o o o 5 13 o o o 5 10 o o o 6 14 o o o 6 9 o o o 6 12 o o o 6 11 o o + 6 17 o o o 6 17 + o o 6 8 o o o 6 15 o o o 6 16 o - o 6 16 o o o 6 10 o o o 6 13 o o + 7 10 o - o 7 13 o - + 7 16 o - o 7 16 + - o 7 8 o o o 7 15 o o o 7 12 + - o 7 11 + - + 7 17 + - o 7 17 + o o 7 14 + o o 7 9 + o o " + }, + { + "local_env": "P6_3/mmc\nCa (2c) [Ca]1[Ca][Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca]", + "composition": "Ca2", + "cif_symmetrized": "data_Ca\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca2\n_cell_volume 84.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca2\n_cell_volume 84.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.25 1.0\n Ca Ca1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 3.9", + "mbid": "mb-log-kvrh-08771", + "atom_sequences": "Ca Ca", + "atom_sequences_plusplus": "Ca Ca 3.9 3.9 6.45 90 90 120", + "crystal_text_llm": "3.9 3.9 6.5\n90 90 119\nCa\n0.33 0.67 0.25\nCa\n0.67 0.33 0.75", + "slices": "Ca Ca 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Cmcm\nLi (2c) [Li][Mg][Li].[Li][Mg][Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]\nLi (2c) [Li][Mg][Li].[Li][Mg][Li].[Li][Mg].[Li].[Li].[Li].[Li].[Mg]\nMg (2c) [Li][Mg][Mg][Li].[Li][Mg][Mg].[Li][Mg][Mg].[Li][Mg].[Li]", + "composition": "Li4Mg2", + "cif_symmetrized": "data_Li2Mg\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.11\n_cell_length_b 15.81\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li8 Mg4'\n_cell_volume 247.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.11 0.75 1.0\n Li Li1 4 0.0 0.45 0.75 1.0\n Mg Mg2 4 0.0 0.22 0.25 1.0\n", + "cif_p1": "data_Li2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 8.06\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 78.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li4 Mg2'\n_cell_volume 123.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 1.0 0.0 1.0\n Li Li1 1 0.66 0.67 0.0 1.0\n Li Li2 1 0.45 0.11 0.5 1.0\n Li Li3 1 0.11 0.78 0.5 1.0\n Mg Mg4 1 0.34 0.33 0.0 1.0\n Mg Mg5 1 0.78 0.45 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nLi 2 5.4 1 124\nLi 1 3.1 2 61 3 36\nMg 3 3.1 2 30 4 122\nMg 4 3.0 2 60 5 55", + "mbid": "mb-log-kvrh-08776", + "atom_sequences": "Li Li Li Li Mg Mg", + "atom_sequences_plusplus": "Li Li Li Li Mg Mg 3.11 8.06 5.04 90 90 78", + "crystal_text_llm": "3.1 8.1 5.0\n90 90 78\nLi\n0.00 1.00 0.00\nLi\n0.66 0.67 0.00\nLi\n0.45 0.11 0.50\nLi\n0.11 0.78 0.50\nMg\n0.34 0.33 0.00\nMg\n0.78 0.45 0.50", + "slices": "Li Li Li Li Mg Mg 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o o o 0 2 - + - 0 2 - + o 0 2 o + - 0 2 o + o 0 4 - + o 0 4 o + o 0 0 + o o 1 4 o o o 1 4 + o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 1 + o o 1 5 o o - 1 5 o o o 2 3 o - o 2 3 + - o 2 5 - o o 2 5 o o o 2 2 + o o 2 4 o o o 2 4 o o + 3 5 - o o 3 5 o o o 3 3 + o o 4 5 - o - 4 5 - o o 4 5 o o - 4 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "I4/mcm\nB (2a) [Co]1234[B@]56[Co]782[Co]29%101[Co]1%11%123[Co]3%1345[Co]467([B@@]9%113)[Co]38%10[B@@]21[Co]%12%1343\nCo (4h) [Co]12[Co]345[Co]6782[B@@]21[Co]19%10[Co]%1172[Co]278[B@]46[Co]462[B@@]23[Co]38%125[Co@@]52[B@@]13[Co@]98[Co@@]4%12[Co]%10%11765", + "composition": "B2Co4", + "cif_symmetrized": "data_Co2B\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Co2B\n_chemical_formula_sum 'Co8 B4'\n_cell_volume 104.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 8 0.17 0.33 0.0 1.0\n B B1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Co2B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 105.73\n_cell_angle_beta 105.73\n_cell_angle_gamma 117.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2B\n_chemical_formula_sum 'Co4 B2'\n_cell_volume 52.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.83 0.33 0.16 1.0\n Co Co1 1 0.17 0.67 0.84 1.0\n Co Co2 1 0.67 0.83 0.5 1.0\n Co Co3 1 0.33 0.17 0.5 1.0\n B B4 1 0.75 0.75 0.0 1.0\n B B5 1 0.25 0.25 0.0 1.0\n", + "zmatrix": "Co\nCo 1 4.7\nCo 1 2.6 2 28\nCo 3 2.4 2 61 1 0\nB 1 2.1 3 52 4 143\nB 4 2.1 3 55 1 -60", + "mbid": "mb-log-kvrh-08787", + "atom_sequences": "Co Co Co Co B B", + "atom_sequences_plusplus": "Co Co Co Co B B 4.1 4.1 4.1 105 105 117", + "crystal_text_llm": "4.1 4.1 4.1\n105 105 117\nCo\n0.83 0.33 0.16\nCo\n0.17 0.67 0.84\nCo\n0.67 0.83 0.50\nCo\n0.33 0.17 0.50\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00", + "slices": "Co Co Co Co B B 0 3 o o - 0 3 + o o 0 5 o o o 0 5 + o o 0 1 o - - 0 1 + o - 0 1 + o o 0 4 o o o 0 4 o - o 0 2 o o o 0 2 o - - 1 5 o + + 1 5 o o + 1 2 - o o 1 2 o o + 1 3 o + + 1 3 o o o 1 4 - o + 1 4 o o + 2 5 o o o 2 5 + + + 2 3 o + o 2 3 o o o 2 3 + + o 2 4 o o o 2 4 o o + 3 4 - - o 3 4 o o + 3 5 o o o 3 5 o o + 4 5 o o o 4 5 + + o " + }, + { + "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nSm (1b) [O][Sm]([O])([O])([O])([O])[O]\nO (2c) [Sm]O[Sm]([Na])[Na].[Na][Sm]", + "composition": "NaO2Sm", + "cif_symmetrized": "data_NaSmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 16.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaSmO2\n_chemical_formula_sum 'Na3 Sm3 O6'\n_cell_volume 182.11\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n Sm Sm1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_NaSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 5.97\n_cell_length_c 3.53\n_cell_angle_alpha 107.2\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSmO2\n_chemical_formula_sum 'Na1 Sm1 O2'\n_cell_volume 60.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sm Sm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.76 0.29 0.76 1.0\n O O3 1 0.24 0.71 0.24 1.0\n", + "zmatrix": "Na\nSm 1 3.5\nO 2 2.4 1 95\nO 2 2.4 1 85 3 180", + "mbid": "mb-log-kvrh-08789", + "atom_sequences": "Na Sm O O", + "atom_sequences_plusplus": "Na Sm O O 3.53 5.97 3.53 107 60 107", + "crystal_text_llm": "3.5 6.0 3.5\n107 60 107\nNa\n0.00 0.00 0.00\nSm\n0.50 0.50 0.50\nO\n0.76 0.29 0.76\nO\n0.24 0.71 0.24", + "slices": "Na Sm O O 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o " + }, + { + "local_env": "P3\nTi (1a) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1a) [Ti]12[Ti]345[Ti]678[Ti]9%101[Ni]1%1136[Ti]36%125[Ti@@]52[Ti]2%13%101[Ni@]89[Ti]%11%12%13([Ni@@]473)[Ni@]652\nTi (1b) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1b) [Ti]12[Ti]345[Ti]678[Ti@@]92[Ti]2%10%11%12[Ti]%13%141[Ni]1472[Ti]245%13[Ni@@]36[Ti]%1214([Ni@]%10%142)[Ni@]89%11\nTi (1c) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1c) [Ti]12[Ti]345[Ti]678[Ti@]92[Ti]2%10%11%12[Ti]%13%141[Ni]1472[Ti]245%13[Ni@]36[Ti]%1214([Ni@@]%10%142)[Ni@@]89%11\nTi (3d) [Ni@@]123[Ti@@]45[Ni]673[Ti@]31[Ni]189[Ti@]%102[Ni]2%115[Ni@@]54[Ti@@]46[Ni]631[Ti]179%11[Ni]8%102[Ni]5461\nTi (3d) [Ni]1234[Ti@]56[Ni]784[Ti@@]42[Ni]29%10[Ti@]%111[Ni@@]16[Ni]6%129%11[Ti]9%1132[Ni]257[Ti@]38[Ni]4%109[Ni]6%113[Ti@@]1%122\nNi (3d) [Ti]12345[Ti]6789[Ni@@]%104[Ti]4%11%121[Ni@@]13[Ti@@]32[Ti@@]28[Ni@]89[Ti]97%10%11[Ni]7564[Ti]413[Ni@@]%129[Ti]2874\nNi (3d) [Ti]12345[Ti]6789[Ni]%10%11%121[Ti]1%13%145[Ni@@]52[Ti]2%15%11[Ni@@]36[Ti]39%102[Ni@@]28[Ti]6%12%13([Ni@@]471)[Ni@@]1%14[Ti@]5%15[Ti]3261", + "composition": "Ni9Ti9", + "cif_symmetrized": "data_TiNi\n_symmetry_space_group_name_H-M P31m\n_cell_length_a 7.24\n_cell_length_b 7.24\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 157\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti9 Ni9'\n_cell_volume 241.37\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, z'\n 5 'x-y, -y, z'\n 6 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.34 0.67 1.0\n Ti Ti1 3 0.0 0.68 0.36 1.0\n Ti Ti2 2 0.33 0.67 0.99 1.0\n Ti Ti3 1 0.0 0.0 0.05 1.0\n Ni Ni4 3 0.0 0.36 0.16 1.0\n Ni Ni5 3 0.0 0.68 0.88 1.0\n Ni Ni6 2 0.33 0.67 0.46 1.0\n Ni Ni7 1 0.0 0.0 0.59 1.0\n", + "cif_p1": "data_TiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 7.24\n_cell_length_c 7.24\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti9 Ni9'\n_cell_volume 241.38\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.01 0.0 1.0 1.0\n Ti Ti1 1 0.95 0.67 0.33 1.0\n Ti Ti2 1 0.02 0.33 0.67 1.0\n Ti Ti3 1 0.64 0.35 0.01 1.0\n Ti Ti4 1 0.64 0.99 0.33 1.0\n Ti Ti5 1 0.64 0.67 0.65 1.0\n Ti Ti6 1 0.33 0.67 0.99 1.0\n Ti Ti7 1 0.33 0.01 0.67 1.0\n Ti Ti8 1 0.33 0.33 0.33 1.0\n Ni Ni9 1 0.54 0.0 1.0 1.0\n Ni Ni10 1 0.41 0.67 0.33 1.0\n Ni Ni11 1 0.54 0.33 0.67 1.0\n Ni Ni12 1 0.12 0.35 0.02 1.0\n Ni Ni13 1 0.12 0.98 0.33 1.0\n Ni Ni14 1 0.12 0.67 0.65 1.0\n Ni Ni15 1 0.84 0.67 0.98 1.0\n Ni Ni16 1 0.84 0.02 0.69 1.0\n Ni Ni17 1 0.84 0.31 0.33 1.0\n", + "zmatrix": "Ti\nTi 1 9.7\nTi 1 4.2 2 30\nTi 2 2.8 3 64 1 114\nTi 2 2.8 4 90 3 -91\nTi 2 2.8 5 90 4 -90\nTi 3 2.9 6 46 1 55\nTi 3 2.9 1 45 7 89\nTi 4 2.9 6 46 3 -2\nNi 8 2.6 1 61 7 91\nNi 9 2.5 6 58 5 -10\nNi 6 2.5 8 7 9 -122\nNi 9 2.6 11 65 4 -69\nNi 11 2.7 5 62 13 -68\nNi 3 2.5 9 57 7 52\nNi 6 2.6 7 58 12 -82\nNi 8 2.7 12 63 10 -50\nNi 2 2.6 6 58 4 -52", + "mbid": "mb-log-kvrh-08803", + "atom_sequences": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni 5.32 7.24 7.24 120 90 90", + "crystal_text_llm": "5.3 7.2 7.2\n119 89 89\nTi\n0.01 0.00 1.00\nTi\n0.95 0.67 0.33\nTi\n0.02 0.33 0.67\nTi\n0.64 0.35 0.01\nTi\n0.64 0.99 0.33\nTi\n0.64 0.67 0.65\nTi\n0.33 0.67 0.99\nTi\n0.33 0.01 0.67\nTi\n0.33 0.33 0.33\nNi\n0.54 0.00 1.00\nNi\n0.41 0.67 0.33\nNi\n0.54 0.33 0.67\nNi\n0.12 0.35 0.02\nNi\n0.12 0.98 0.33\nNi\n0.12 0.67 0.65\nNi\n0.84 0.67 0.98\nNi\n0.84 0.02 0.69\nNi\n0.84 0.31 0.33", + "slices": "Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 9 - o o 0 9 o o o 0 15 - - o 0 16 - o o 0 17 - o + 0 14 o - o 0 13 o - + 0 6 o - o 0 12 o o + 0 7 o o o 0 8 o o + 1 3 o o o 1 15 o o - 1 17 o o o 1 5 o o o 1 4 o o o 1 16 o + o 1 10 o o o 1 10 + o o 1 12 + o o 1 13 + o o 1 14 + o o 2 17 - o o 2 16 - o o 2 11 - o o 2 11 o o o 2 15 - o o 2 8 o o o 2 13 o - o 2 7 o o o 2 14 o o o 2 12 o o + 2 6 o o o 3 11 o o - 3 7 o o - 3 8 o o o 3 9 o o - 3 6 o o - 3 12 o o o 3 12 + o o 3 10 o o o 3 16 o o - 3 17 o o o 3 15 o o - 4 6 o o - 4 13 o o o 4 13 + o o 4 10 o o o 4 8 o + o 4 9 o + - 4 11 o + o 4 7 o + o 4 15 o o - 4 17 o + o 4 16 o + o 5 8 o o o 5 11 o o o 5 7 o + o 5 14 o o o 5 14 + o o 5 10 o o o 5 9 o + o 5 6 o o o 5 17 o o o 5 16 o + o 5 15 o o o 6 14 o o o 6 15 - o o 6 15 o o o 6 12 o o + 6 13 o o + 6 11 o o o 6 10 o o + 6 9 o + o 7 13 o - o 7 14 o - o 7 12 o o + 7 16 - o o 7 16 o o o 7 10 o - o 7 9 o o o 7 11 o o o 8 13 o - o 8 17 - o o 8 17 o o o 8 12 o o o 8 14 o o o 8 9 o o - 8 10 o o o 8 11 o o o 9 15 o - o 9 16 o o o 9 17 o o + 10 12 o o o 10 13 o o o 10 14 o o o 11 17 o o o 11 16 o o o 11 15 o o o 12 16 - o - 12 17 - o o 12 15 - o - 13 15 - o - 13 17 - + o 13 16 - + o 14 17 - o o 14 15 - o o 14 16 - + o " + }, + { + "local_env": "P-3m1\nO (1a) O1[Pr]234[Pr]561O[Pr@@]14[Pr@]4(O3)[Pr@@](O5)([Pr@@]6(O2)O4)O1\nPr (2d) [O][Pr]([O])([O])([O])([O])[O].[O]\nO (2d) [Pr]O[Pr]1O[Pr]O[Pr]O1", + "composition": "O3Pr2", + "cif_symmetrized": "data_Pr2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Pr2O3\n_chemical_formula_sum 'Pr2 O3'\n_cell_volume 80.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 2 0.33 0.67 0.25 1.0\n O O1 2 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Pr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2O3\n_chemical_formula_sum 'Pr2 O3'\n_cell_volume 80.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr3 1 0.67 0.33 0.75 1.0\n Pr Pr4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.36 1.0\n O O1 1 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 3.8\nO 2 2.3 1 38\nO 1 2.3 2 38 3 180\nO 2 2.7 3 76 4 -132", + "mbid": "mb-log-kvrh-08813", + "atom_sequences": "Pr Pr O O O", + "atom_sequences_plusplus": "Pr Pr O O O 3.9 3.9 6.14 90 90 120", + "crystal_text_llm": "3.9 3.9 6.1\n90 90 120\nPr\n0.67 0.33 0.75\nPr\n0.33 0.67 0.25\nO\n0.67 0.33 0.36\nO\n0.33 0.67 0.64\nO\n0.00 0.00 0.00", + "slices": "Pr Pr O O O 0 4 o o + 0 4 + o + 0 4 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o + + 3 4 o o + " + }, + { + "local_env": "Pm-3m\nY (1a) [Dy@]123[Dy@]45[Dy@@]63[Dy]378[Dy@]92[Dy@]21[Dy@]14[Dy]4%105[Dy]567[Y]6784[Dy]421[Dy]396[Dy]%10574\nDy (3c) [Dy@@]123[Dy@@]45[Y@]63[Dy]378[Y@@]92[Dy@@]21[Dy@]15[Y]5%104[Dy]467[Dy]6785[Y]521[Dy]396[Dy]%10475", + "composition": "Dy3Y", + "cif_symmetrized": "data_Dy3Y\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Dy3Y\n_chemical_formula_sum 'Dy3 Y1'\n_cell_volume 127.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 3 0.0 0.5 0.5 1.0\n Y Y1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Dy3Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Y\n_chemical_formula_sum 'Dy3 Y1'\n_cell_volume 127.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5 0.5 0.0 1.0\n Dy Dy1 1 0.5 0.0 0.5 1.0\n Dy Dy2 1 0.0 0.5 0.5 1.0\n Y Y3 1 0.0 1.0 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nDy 1 3.6 2 60\nY 3 3.6 1 60 2 -180", + "mbid": "mb-log-kvrh-08818", + "atom_sequences": "Dy Dy Dy Y", + "atom_sequences_plusplus": "Dy Dy Dy Y 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 89 89\nDy\n0.50 0.50 0.00\nDy\n0.50 0.00 0.50\nDy\n0.00 0.50 0.50\nY\n0.00 1.00 0.00", + "slices": "Dy Dy Dy Y 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 1 3 o - o 1 3 o - + 1 3 + - o 1 3 + - + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P2\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nHf (1c) [O][Hf]([O])([O])([O])([O])[O]\nHf (1d) [O][Hf]([O])([O])([O])([O])[O]\nO (2e) [Hf]O[Hf].O=[Hf]\nO (2e) [Hf]O[Hf].[O][Sn]\nO (2e) [Sn]O[Hf].O=[Hf]\nO (2e) [Sn]O[Hf].O=[Hf]", + "composition": "Hf3O8Sn", + "cif_symmetrized": "data_Hf3SnO8\n_symmetry_space_group_name_H-M P2\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 3\n_chemical_formula_structural Hf3SnO8\n_chemical_formula_sum 'Hf3 Sn1 O8'\n_cell_volume 148.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.82 0.5 1.0\n Hf Hf1 1 0.5 0.32 0.5 1.0\n Hf Hf2 1 0.5 0.68 0.0 1.0\n Sn Sn3 1 0.0 0.17 0.0 1.0\n O O4 2 0.23 0.11 0.67 1.0\n O O5 2 0.23 0.89 0.17 1.0\n O O6 2 0.27 0.4 0.17 1.0\n O O7 2 0.28 0.61 0.67 1.0\n", + "cif_p1": "data_Hf3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3SnO8\n_chemical_formula_sum 'Hf3 Sn1 O8'\n_cell_volume 148.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.82 0.75 1.0\n Hf Hf1 1 0.5 0.32 0.75 1.0\n Hf Hf2 1 0.5 0.68 0.25 1.0\n Sn Sn3 1 0.0 0.17 0.25 1.0\n O O4 1 0.23 0.11 0.92 1.0\n O O5 1 0.23 0.89 0.42 1.0\n O O6 1 0.28 0.61 0.92 1.0\n O O7 1 0.27 0.4 0.42 1.0\n O O8 1 0.73 0.4 0.08 1.0\n O O9 1 0.72 0.61 0.58 1.0\n O O10 1 0.77 0.11 0.58 1.0\n O O11 1 0.77 0.89 0.08 1.0\n", + "zmatrix": "Hf\nHf 1 3.8\nHf 2 3.3 1 62\nSn 2 3.7 3 66 1 86\nO 2 2.0 4 75 1 96\nO 3 2.1 1 27 2 -166\nO 1 2.0 2 27 5 79\nO 4 2.1 2 28 3 -14\nO 3 2.2 8 83 2 87\nO 3 2.1 2 40 8 178\nO 2 2.0 10 87 8 97\nO 3 2.1 9 86 10 99", + "mbid": "mb-log-kvrh-08831", + "atom_sequences": "Hf Hf Hf Sn O O O O O O O O", + "atom_sequences_plusplus": "Hf Hf Hf Sn O O O O O O O O 4.91 5.78 5.25 90 90 90", + "crystal_text_llm": "4.9 5.8 5.3\n90 90 90\nHf\n0.00 0.82 0.75\nHf\n0.50 0.32 0.75\nHf\n0.50 0.68 0.25\nSn\n0.00 0.17 0.25\nO\n0.23 0.11 0.92\nO\n0.23 0.89 0.42\nO\n0.28 0.61 0.92\nO\n0.27 0.40 0.42\nO\n0.73 0.40 0.08\nO\n0.72 0.61 0.58\nO\n0.77 0.11 0.58\nO\n0.77 0.89 0.08", + "slices": "Hf Hf Hf Sn O O O O O O O O 0 9 - o o 0 10 - + o 0 11 - o + 0 6 o o o 0 5 o o o 0 4 o + o 1 4 o o o 1 7 o o o 1 6 o o o 1 10 o o o 1 9 o o o 1 8 o o + 2 6 o o - 2 7 o o o 2 5 o o o 2 8 o o o 2 9 o o o 2 11 o o o 3 11 - - o 3 10 - o o 3 8 - o o 3 4 o o - 3 5 o - o 3 7 o o o " + }, + { + "local_env": "R-3m\nTa (1a) [S][Ta]([S])([S])([S])([S])[S]\nHg (1b) [S].[S].[S].[S].[S].[S].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nS (2c) [S][Ta]12([S])[S]3[Ta]1([Ta]23([S])[S])([S])[S]", + "composition": "HgS2Ta", + "cif_symmetrized": "data_TaHgS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 29.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TaHgS2\n_chemical_formula_sum 'Ta3 Hg3 S6'\n_cell_volume 287.8\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 3 0.0 0.0 0.0 1.0\n Hg Hg1 3 -0.0 -0.0 0.5 1.0\n S S2 6 0.0 0.0 0.28 1.0\n", + "cif_p1": "data_TaHgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 9.89\n_cell_angle_alpha 80.17\n_cell_angle_beta 80.17\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaHgS2\n_chemical_formula_sum 'Ta1 Hg1 S2'\n_cell_volume 95.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n S S2 1 0.72 0.72 0.84 1.0\n S S3 1 0.28 0.28 0.16 1.0\n", + "zmatrix": "Ta\nHg 1 6.2\nS 2 3.8 1 172\nS 1 2.5 2 13 3 -180", + "mbid": "mb-log-kvrh-08832", + "atom_sequences": "Ta Hg S S", + "atom_sequences_plusplus": "Ta Hg S S 3.38 3.38 9.89 80 80 60", + "crystal_text_llm": "3.4 3.4 9.9\n80 80 60\nTa\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nS\n0.72 0.72 0.84\nS\n0.28 0.28 0.16", + "slices": "Ta Hg S S 0 2 - - - 0 2 o - - 0 2 - o - 0 3 o - o 0 3 - o o 0 3 o o o 1 3 o o o 1 3 + o o 1 3 o + o 1 1 o + o 1 1 + - o 1 1 + o o 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "P6_3mc\nO (2b) [Na]O[Co]([Na])[Na].[Na][Na].[Na]\nCo (2b) [O][Co]([O])([O])[O]\nO (6c) [Na]O[Co]([Na])([Na])[Na].[Na][Na].[Na]\nNa (6c) [Na]O[Co]O[Na].[O][Na].[O][Na].[O][Na]\nNa (6c) [Na]O[Na].[Na]O[Na].[Na]O[Na].[O][Na]", + "composition": "Co2Na12O8", + "cif_symmetrized": "data_Na6CoO4\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural Na6CoO4\n_chemical_formula_sum 'Na12 Co2 O8'\n_cell_volume 299.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 6 0.07 0.54 0.87 1.0\n Na Na1 6 0.14 0.28 0.54 1.0\n Co Co2 2 0.33 0.67 0.26 1.0\n O O3 6 0.19 0.81 0.15 1.0\n O O4 2 0.33 0.67 0.6 1.0\n", + "cif_p1": "data_Na6CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6CoO4\n_chemical_formula_sum 'Na12 Co2 O8'\n_cell_volume 299.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.14 0.86 0.54 1.0\n Na Na1 1 0.07 0.54 0.87 1.0\n Na Na2 1 0.14 0.28 0.54 1.0\n Na Na3 1 0.46 0.93 0.87 1.0\n Na Na4 1 0.46 0.54 0.87 1.0\n Na Na5 1 0.28 0.14 0.04 1.0\n Na Na6 1 0.72 0.86 0.54 1.0\n Na Na7 1 0.54 0.46 0.37 1.0\n Na Na8 1 0.54 0.07 0.37 1.0\n Na Na9 1 0.86 0.72 0.04 1.0\n Na Na10 1 0.93 0.46 0.37 1.0\n Na Na11 1 0.86 0.14 0.04 1.0\n Co Co12 1 0.33 0.67 0.26 1.0\n Co Co13 1 0.67 0.33 0.76 1.0\n O O14 1 0.19 0.81 0.15 1.0\n O O15 1 0.33 0.67 0.6 1.0\n O O16 1 0.19 0.38 0.15 1.0\n O O17 1 0.62 0.81 0.15 1.0\n O O18 1 0.38 0.19 0.65 1.0\n O O19 1 0.81 0.62 0.65 1.0\n O O20 1 0.67 0.33 0.1 1.0\n O O21 1 0.81 0.19 0.65 1.0\n", + "zmatrix": "Na\nNa 1 3.0\nNa 2 3.0 1 95\nNa 1 3.0 2 60 3 -103\nNa 3 3.0 2 60 4 43\nNa 3 3.5 5 118 2 157\nNa 4 3.0 5 60 1 -88\nNa 3 2.8 7 39 6 23\nNa 6 3.0 8 60 3 -103\nNa 8 3.0 7 75 6 71\nNa 10 3.0 9 38 8 108\nNa 9 3.0 11 60 6 88\nCo 8 2.8 7 65 3 55\nCo 5 2.8 11 31 9 58\nO 13 2.0 1 52 7 -133\nO 13 2.0 5 26 4 -33\nO 13 2.0 6 24 3 -70\nO 13 2.0 10 24 7 70\nO 14 2.0 3 24 8 -115\nO 14 2.0 7 24 8 115\nO 9 2.4 8 51 11 -62\nO 14 2.0 9 57 11 -67", + "mbid": "mb-log-kvrh-08833", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co O O O O O O O O 7.66 7.66 5.89 90 90 120", + "crystal_text_llm": "7.7 7.7 5.9\n89 90 120\nNa\n0.14 0.86 0.54\nNa\n0.07 0.54 0.87\nNa\n0.14 0.28 0.54\nNa\n0.46 0.93 0.87\nNa\n0.46 0.54 0.87\nNa\n0.28 0.14 0.04\nNa\n0.72 0.86 0.54\nNa\n0.54 0.46 0.37\nNa\n0.54 0.07 0.37\nNa\n0.86 0.72 0.04\nNa\n0.93 0.46 0.37\nNa\n0.86 0.14 0.04\nCo\n0.33 0.67 0.26\nCo\n0.67 0.33 0.76\nO\n0.19 0.81 0.15\nO\n0.33 0.67 0.60\nO\n0.19 0.38 0.15\nO\n0.62 0.81 0.15\nO\n0.38 0.19 0.65\nO\n0.81 0.62 0.65\nO\n0.67 0.33 0.10\nO\n0.81 0.19 0.65", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co O O O O O O O O 0 10 - o o 0 19 - o o 0 14 o o o 0 15 o o o 0 8 o + o 0 18 o + o 0 1 o o o 0 3 o o o 1 21 - o o 1 13 - o o 1 10 - o o 1 10 - o + 1 20 - o + 1 11 - o + 1 19 - o o 1 14 o o + 1 9 - o + 1 4 o o o 1 2 o o o 1 16 o o + 1 15 o o o 1 3 o o o 1 12 o o + 2 21 - o o 2 10 - o o 2 15 o o o 2 18 o o o 2 16 o o o 2 7 o o o 2 4 o o o 3 14 o o + 3 18 o + o 3 13 o + o 3 8 o + o 3 8 o + + 3 20 o + + 3 5 o + + 3 15 o o o 3 6 o o o 3 4 o o o 3 17 o o + 3 12 o o + 3 21 o + o 3 11 o + + 4 16 o o + 4 15 o o o 4 12 o o + 4 18 o o o 4 13 o o o 4 7 o o o 4 7 o o + 4 20 o o + 4 5 o o + 4 19 o o o 4 6 o o o 4 17 o o + 4 9 o o + 5 16 o o o 5 14 o - o 5 18 o o - 5 20 o o o 5 7 o o o 5 8 o o o 6 17 o o o 6 15 o o o 6 8 o + o 6 21 o + o 6 7 o o o 6 19 o o o 7 16 o o o 7 18 o o o 7 17 o o o 7 12 o o o 7 15 o o o 7 20 o o o 7 8 o o o 7 13 o o o 7 9 o o o 7 19 o o o 7 10 o o o 8 14 o - o 8 20 o o o 8 18 o o o 8 13 o o o 8 17 o - o 8 12 o - o 8 15 o - o 8 11 o o o 8 21 o o o 8 10 o o o 9 19 o o - 9 17 o o o 9 20 o o o 9 14 + o o 9 10 o o o 10 20 o o o 10 13 o o o 10 19 o o o 10 16 + o o 10 11 o o o 10 21 o o o 10 14 + o o 10 12 + o o 10 15 + o o 11 17 o - o 11 21 o o - 11 20 o o o 11 16 + o o 12 14 o o o 12 16 o o o 12 17 o o o 12 15 o o o 13 18 o o o 13 19 o o o 13 21 o o o 13 20 o o + " + }, + { + "local_env": "Pnma\nSc (4b) [O][Sc]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Sc]O[Sc]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Sc]1O[Sc]2[Dy]1[Dy][Dy]2", + "composition": "Dy4O12Sc4", + "cif_symmetrized": "data_DyScO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.75\n_cell_length_b 7.99\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural DyScO3\n_chemical_formula_sum 'Dy4 Sc4 O12'\n_cell_volume 250.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 4 0.06 0.75 0.98 1.0\n Sc Sc1 4 0.0 0.0 0.5 1.0\n O O2 8 0.19 0.07 0.19 1.0\n O O3 4 0.06 0.25 0.63 1.0\n", + "cif_p1": "data_DyScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.75\n_cell_length_c 7.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyScO3\n_chemical_formula_sum 'Dy4 Sc4 O12'\n_cell_volume 250.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy16 1 0.98 0.06 0.75 1.0\n Dy Dy17 1 0.48 0.44 0.25 1.0\n Dy Dy18 1 0.52 0.56 0.75 1.0\n Dy Dy19 1 0.02 0.94 0.25 1.0\n Sc Sc12 1 0.0 0.5 0.5 1.0\n Sc Sc13 1 0.5 0.0 0.5 1.0\n Sc Sc14 1 0.5 0.0 0.0 1.0\n Sc Sc15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.31 0.57 1.0\n O O1 1 0.19 0.19 0.43 1.0\n O O2 1 0.81 0.81 0.93 1.0\n O O3 1 0.31 0.69 0.07 1.0\n O O4 1 0.31 0.69 0.43 1.0\n O O5 1 0.81 0.81 0.57 1.0\n O O6 1 0.19 0.19 0.07 1.0\n O O7 1 0.69 0.31 0.93 1.0\n O O8 1 0.87 0.56 0.25 1.0\n O O9 1 0.37 0.94 0.75 1.0\n O O10 1 0.63 0.06 0.25 1.0\n O O11 1 0.13 0.44 0.75 1.0\n", + "zmatrix": "Dy\nDy 1 5.3\nDy 1 3.8 2 50\nDy 2 3.8 3 84 1 -180\nSc 4 3.2 2 55 3 -50\nSc 2 3.2 1 36 3 -102\nSc 2 3.2 6 77 5 -126\nSc 4 3.2 2 55 7 3\nO 6 2.1 3 31 1 -55\nO 6 2.1 5 20 2 -79\nO 3 2.6 9 118 1 53\nO 8 2.1 2 43 4 54\nO 5 2.1 2 43 4 -54\nO 3 2.6 11 69 9 -59\nO 7 2.1 8 20 2 79\nO 3 2.3 1 41 9 159\nO 2 2.2 14 51 9 -100\nO 3 2.3 11 73 14 -78\nO 6 2.1 7 21 2 -68\nO 5 2.1 3 38 10 98", + "mbid": "mb-log-kvrh-08834", + "atom_sequences": "Dy Dy Dy Dy Sc Sc Sc Sc O O O O O O O O O O O O", + "atom_sequences_plusplus": "Dy Dy Dy Dy Sc Sc Sc Sc O O O O O O O O O O O O 5.45 5.75 7.99 90 90 90", + "crystal_text_llm": "5.5 5.7 8.0\n90 90 90\nDy\n0.98 0.06 0.75\nDy\n0.48 0.44 0.25\nDy\n0.52 0.56 0.75\nDy\n0.02 0.94 0.25\nSc\n0.00 0.50 0.50\nSc\n0.50 0.00 0.50\nSc\n0.50 0.00 0.00\nSc\n0.00 0.50 0.00\nO\n0.69 0.31 0.57\nO\n0.19 0.19 0.43\nO\n0.81 0.81 0.93\nO\n0.31 0.69 0.07\nO\n0.31 0.69 0.43\nO\n0.81 0.81 0.57\nO\n0.19 0.19 0.07\nO\n0.69 0.31 0.93\nO\n0.87 0.56 0.25\nO\n0.37 0.94 0.75\nO\n0.63 0.06 0.25\nO\n0.13 0.44 0.75", + "slices": "Dy Dy Dy Dy Sc Sc Sc Sc O O O O O O O O O O O O 0 13 o - o 0 10 o - o 0 8 o o o 0 15 o o o 0 17 + - o 0 19 + o o 1 14 o o o 1 9 o o o 1 11 o o o 1 12 o o o 1 18 o o o 1 16 o o o 2 19 o o o 2 17 o o o 2 8 o o o 2 15 o o o 2 13 o o o 2 10 o o o 3 16 - o o 3 18 - + o 3 11 o o o 3 12 o o o 3 14 o + o 3 9 o + o 4 8 - o o 4 16 - o o 4 13 - o o 4 9 o o o 4 19 o o o 4 12 o o o 5 12 o - o 5 17 o - o 5 9 o o o 5 13 o - o 5 18 o o o 5 8 o o o 6 17 o - - 6 11 o - o 6 14 o o o 6 10 o - - 6 15 o o - 6 18 o o o 7 15 - o - 7 10 - o - 7 16 - o o 7 19 o o - 7 14 o o o 7 11 o o o " + }, + { + "local_env": "P4/nmm\nSe (2a) [Se]1[Ho]2[Se][Ho@@]34[Ho]1[Se][Ho@@]2([Se]3)[Se]4\nSe (2c) [Se]1[Ho]2[Ho]3[Se][Ho]451[Se][Ho]2[Ho]3([Se]4)[Se]5\nHo (2c) [Se][Ho]([Se])([Se])([Se])([Se])[Se].[Se].[Se].[Se]", + "composition": "Ho2Se4", + "cif_symmetrized": "data_HoSe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HoSe2\n_chemical_formula_sum 'Ho2 Se4'\n_cell_volume 136.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.5 0.73 1.0\n Se Se1 2 0.0 0.0 0.0 1.0\n Se Se2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_HoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSe2\n_chemical_formula_sum 'Ho2 Se4'\n_cell_volume 136.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.75 0.75 0.73 1.0\n Ho Ho1 1 0.25 0.25 0.27 1.0\n Se Se2 1 0.75 0.75 0.37 1.0\n Se Se3 1 0.25 0.25 0.63 1.0\n Se Se4 1 0.75 0.25 0.0 1.0\n Se Se5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Ho\nHo 1 4.7\nSe 1 3.0 2 37\nSe 2 3.0 1 37 3 180\nSe 2 3.1 3 75 4 -151\nSe 5 2.9 2 62 3 -82", + "mbid": "mb-log-kvrh-08849", + "atom_sequences": "Ho Ho Se Se Se Se", + "atom_sequences_plusplus": "Ho Ho Se Se Se Se 4.06 4.06 8.31 90 90 90", + "crystal_text_llm": "4.1 4.1 8.3\n90 90 90\nHo\n0.75 0.75 0.73\nHo\n0.25 0.25 0.27\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63\nSe\n0.75 0.25 0.00\nSe\n0.25 0.75 0.00", + "slices": "Ho Ho Se Se Se Se 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "I4/m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) O1[Ga]2[Sr][Sb]1[Sr]2.[Sr].[Sr]\nO (4h) O1[Ga]2[Sr][Sb]1[Sr]2", + "composition": "GaO6SbSr2", + "cif_symmetrized": "data_Sr2GaSbO6\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Sr2GaSbO6\n_chemical_formula_sum 'Sr4 Ga2 Sb2 O12'\n_cell_volume 253.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ga Ga1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.0 0.5 1.0\n O O3 8 0.21 0.71 0.0 1.0\n O O4 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sr2GaSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.66\n_cell_angle_alpha 119.6\n_cell_angle_beta 119.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2GaSbO6\n_chemical_formula_sum 'Sr2 Ga1 Sb1 O6'\n_cell_volume 126.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Ga Ga6 1 0.0 0.0 0.0 1.0\n Sb Sb9 1 0.5 0.5 0.0 1.0\n O O0 1 0.79 0.71 0.0 1.0\n O O1 1 0.29 0.79 0.0 1.0\n O O2 1 0.71 0.21 0.0 1.0\n O O3 1 0.21 0.29 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nGa 1 3.5 2 55\nSb 2 3.5 1 55 3 89\nO 4 2.0 2 118 1 127\nO 4 2.0 5 90 1 51\nO 4 2.0 2 49 5 62\nO 3 2.0 4 9 1 46\nO 3 2.0 1 54 2 60\nO 4 2.0 2 54 1 60", + "mbid": "mb-log-kvrh-08850", + "atom_sequences": "Sr Sr Ga Sb O O O O O O", + "atom_sequences_plusplus": "Sr Sr Ga Sb O O O O O O 5.59 5.59 5.66 119 119 90", + "crystal_text_llm": "5.6 5.6 5.7\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nGa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.00\nO\n0.79 0.71 0.00\nO\n0.29 0.79 0.00\nO\n0.71 0.21 0.00\nO\n0.21 0.29 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", + "slices": "Sr Sr Ga Sb O O O O O O 0 4 - o o 0 4 o o + 0 9 - o o 0 9 o o o 0 6 - o o 0 6 o + + 0 8 o + o 0 8 o o o 0 7 o + + 0 7 o o o 0 5 o o o 0 5 o o + 1 6 o o o 1 6 o o + 1 5 o - o 1 5 + o + 1 9 o o o 1 9 o - o 1 7 o o o 1 7 + o + 1 4 o o + 1 4 o - o 1 8 o o o 1 8 + o o 2 9 - - - 2 4 - - o 2 6 - o o 2 5 o - o 2 7 o o o 2 8 o o o 3 8 o o - 3 7 o o o 3 5 o o o 3 6 o o o 3 4 o o o 3 9 o o o " + }, + { + "local_env": "C2/m\nBi (2i) I[Bi]([Bi])I.[I].[I].[I]\nI (2i) I[Bi].[Bi].[Bi].[Bi]\nI (2i) I[Bi][Bi].[Bi][Bi].[Bi].[Bi]\nBi (2i) [Bi][Bi]([Bi])[Bi].[I].[I].[I]", + "composition": "Bi4I4", + "cif_symmetrized": "data_BiI\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 15.62\n_cell_length_b 4.42\n_cell_length_c 11.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural BiI\n_chemical_formula_sum 'Bi8 I8'\n_cell_volume 731.04\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 4 0.18 0.0 0.99 1.0\n Bi Bi1 4 0.2 0.0 0.28 1.0\n I I2 4 0.05 0.5 0.22 1.0\n I I3 4 0.15 0.0 0.63 1.0\n", + "cif_p1": "data_BiI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 8.11\n_cell_length_c 11.04\n_cell_angle_alpha 105.68\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiI\n_chemical_formula_sum 'Bi4 I4'\n_cell_volume 365.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.18 0.36 0.99 1.0\n Bi Bi1 1 0.8 0.6 0.72 1.0\n Bi Bi2 1 0.2 0.4 0.28 1.0\n Bi Bi3 1 0.82 0.64 0.01 1.0\n I I4 1 0.45 0.9 0.78 1.0\n I I5 1 0.55 0.1 0.22 1.0\n I I6 1 0.85 0.69 0.37 1.0\n I I7 1 0.15 0.31 0.63 1.0\n", + "zmatrix": "Bi\nBi 1 4.5\nBi 2 5.3 1 110\nBi 3 4.5 2 110 1 -180\nI 2 3.1 1 87 3 83\nI 3 3.1 4 87 2 -83\nI 3 3.1 4 58 2 9\nI 2 3.1 1 58 3 -9", + "mbid": "mb-log-kvrh-08853", + "atom_sequences": "Bi Bi Bi Bi I I I I", + "atom_sequences_plusplus": "Bi Bi Bi Bi I I I I 4.42 8.11 11.04 105 90 105", + "crystal_text_llm": "4.4 8.1 11.0\n105 90 105\nBi\n0.18 0.36 0.99\nBi\n0.80 0.60 0.72\nBi\n0.20 0.40 0.28\nBi\n0.82 0.64 0.01\nI\n0.45 0.90 0.78\nI\n0.55 0.10 0.22\nI\n0.85 0.69 0.37\nI\n0.15 0.31 0.63", + "slices": "Bi Bi Bi Bi I I I I 0 3 - o + 0 3 o o + 0 2 o o + 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 3 o o + 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [La@]123[La@]45[La@@]63[La]378[La@@]92[La@]21[La@]14[La]4%105[La]567[Al]6784[La]421[La]396[La]%10574\nLa (3c) [La]1234[La]567[Al]893[La]3%10%11%12%13%14%15%1645[La]451[Al]123[La]23%13[Al]%13%125[La]6%104[Al]47%11[La]9%15([La]8%1412)[La]%163%134", + "composition": "AlLa3", + "cif_symmetrized": "data_La3Al\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3Al\n_chemical_formula_sum 'La3 Al1'\n_cell_volume 123.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_La3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Al\n_chemical_formula_sum 'La3 Al1'\n_cell_volume 123.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.0 0.5 0.5 1.0\n La La2 1 0.5 0.5 0.0 1.0\n La La3 1 0.5 0.0 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "La\nLa 1 3.5\nLa 1 3.5 2 60\nAl 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-08861", + "atom_sequences": "La La La Al", + "atom_sequences_plusplus": "La La La Al 4.98 4.98 4.98 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nLa\n0.00 0.50 0.50\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00", + "slices": "La La La Al 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "R-3m\nGe (2c) [P][Ge]([P])[P].[P].[P].[P]\nP (6h) [P]P([Ge])[P].[Ge]", + "composition": "Ge2P6", + "cif_symmetrized": "data_GeP3\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 10.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural GeP3\n_chemical_formula_sum 'Ge6 P18'\n_cell_volume 441.43\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 6 0.0 0.0 0.26 1.0\n P P1 18 0.02 0.51 0.72 1.0\n", + "cif_p1": "data_GeP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 5.3\n_cell_angle_alpha 84.2\n_cell_angle_beta 84.2\n_cell_angle_gamma 84.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeP3\n_chemical_formula_sum 'Ge2 P6'\n_cell_volume 147.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge6 1 0.74 0.74 0.74 1.0\n Ge Ge7 1 0.26 0.26 0.26 1.0\n P P0 1 0.21 0.21 0.74 1.0\n P P1 1 0.21 0.74 0.21 1.0\n P P2 1 0.79 0.26 0.79 1.0\n P P3 1 0.79 0.79 0.26 1.0\n P P4 1 0.26 0.79 0.79 1.0\n P P5 1 0.74 0.21 0.21 1.0\n", + "zmatrix": "Ge\nGe 1 4.8\nP 2 2.5 1 60\nP 2 2.5 3 97 1 -49\nP 1 2.5 3 49 2 -98\nP 1 2.5 4 49 5 98\nP 1 2.5 3 49 4 64\nP 2 2.5 6 49 5 -64", + "mbid": "mb-log-kvrh-08862", + "atom_sequences": "Ge Ge P P P P P P", + "atom_sequences_plusplus": "Ge Ge P P P P P P 5.3 5.3 5.3 84 84 84", + "crystal_text_llm": "5.3 5.3 5.3\n84 84 84\nGe\n0.74 0.74 0.74\nGe\n0.26 0.26 0.26\nP\n0.21 0.21 0.74\nP\n0.21 0.74 0.21\nP\n0.79 0.26 0.79\nP\n0.79 0.79 0.26\nP\n0.26 0.79 0.79\nP\n0.74 0.21 0.21", + "slices": "Ge Ge P P P P P P 0 6 o o o 0 6 + o o 0 4 o o o 0 4 o + o 0 5 o o o 0 5 o o + 1 2 o o - 1 2 o o o 1 3 o - o 1 3 o o o 1 7 - o o 1 7 o o o 2 4 - o o 2 6 o - o 3 5 - o o 3 6 o o - 4 7 o o + 5 7 o + o " + }, + { + "local_env": "P-6m2\nMg (1a) [Ce]1[Ce][Ce]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Ce]1[Ce][Ce]1\nCe (1d) [Ce]12[Ce]3[Ce]4562[Ce]1[Ce]5[Ce]6[Ce]34.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1", + "composition": "CeMg", + "cif_symmetrized": "data_CeMg\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural CeMg\n_chemical_formula_sum 'Ce1 Mg1'\n_cell_volume 50.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_CeMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg\n_chemical_formula_sum 'Ce1 Mg1'\n_cell_volume 50.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ce\nMg 1 3.5", + "mbid": "mb-log-kvrh-08866", + "atom_sequences": "Ce Mg", + "atom_sequences_plusplus": "Ce Mg 3.11 3.11 5.98 90 90 120", + "crystal_text_llm": "3.1 3.1 6.0\n90 90 120\nCe\n0.33 0.67 0.50\nMg\n0.00 0.00 0.00", + "slices": "Ce Mg 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o + o 0 1 o + + 0 1 o o o 0 1 o o + 0 1 + + o 0 1 + + + 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "I4_1md\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (4b) [Cr]O[Nb].[Cr]\nO (4b) [Cr]O[Nb].[Nb]", + "composition": "Cr2Nb2O8", + "cif_symmetrized": "data_NbCrO4\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 6.7\n_cell_length_b 6.7\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural NbCrO4\n_chemical_formula_sum 'Nb4 Cr4 O16'\n_cell_volume 274.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.01 1.0\n Cr Cr1 4 0.0 0.0 0.5 1.0\n O O2 8 0.0 0.3 0.49 1.0\n O O3 8 0.0 0.3 1.0 1.0\n", + "cif_p1": "data_NbCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.64\n_cell_angle_alpha 72.92\n_cell_angle_beta 107.08\n_cell_angle_gamma 65.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCrO4\n_chemical_formula_sum 'Nb2 Cr2 O8'\n_cell_volume 137.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.26 0.24 0.5 1.0\n Nb Nb1 1 0.01 0.99 0.0 1.0\n Cr Cr2 1 0.75 0.75 0.5 1.0\n Cr Cr3 1 0.5 0.5 0.0 1.0\n O O4 1 0.55 0.25 0.8 1.0\n O O5 1 0.05 0.76 0.8 1.0\n O O6 1 1.0 0.31 0.7 1.0\n O O7 1 0.49 0.81 0.7 1.0\n O O8 1 1.0 0.7 0.3 1.0\n O O9 1 0.49 0.2 0.3 1.0\n O O10 1 0.44 0.76 0.2 1.0\n O O11 1 0.94 0.25 0.2 1.0\n", + "zmatrix": "Nb\nNb 1 3.7\nCr 2 3.7 1 80\nCr 2 3.0 1 65 3 68\nO 1 2.0 3 45 2 -145\nO 5 3.1 1 92 2 66\nO 3 2.0 5 53 4 -81\nO 3 2.1 6 18 5 -128\nO 3 2.0 7 82 4 -73\nO 1 1.9 4 23 5 -92\nO 2 1.9 3 23 4 0\nO 4 2.0 9 53 7 -73", + "mbid": "mb-log-kvrh-08876", + "atom_sequences": "Nb Nb Cr Cr O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Cr Cr O O O O O O O O 5.64 5.64 5.64 72 107 65", + "crystal_text_llm": "5.6 5.6 5.6\n72 107 65\nNb\n0.26 0.24 0.50\nNb\n0.01 0.99 0.00\nCr\n0.75 0.75 0.50\nCr\n0.50 0.50 0.00\nO\n0.55 0.25 0.80\nO\n0.05 0.76 0.80\nO\n1.00 0.31 0.70\nO\n0.49 0.81 0.70\nO\n1.00 0.70 0.30\nO\n0.49 0.20 0.30\nO\n0.44 0.76 0.20\nO\n0.94 0.25 0.20", + "slices": "Nb Nb Cr Cr O O O O O O O O 0 7 o - o 0 11 - o o 0 8 - o o 0 6 - o o 0 9 o o o 0 4 o o o 1 5 o o - 1 8 - o o 1 4 - + - 1 10 o o o 1 6 - + - 1 11 - + o 2 10 o o o 2 9 o + o 2 7 o o o 2 8 o o o 2 6 o o o 2 5 + o o 3 4 o o - 3 9 o o o 3 5 o o - 3 11 o o o 3 7 o o - 3 10 o o o " + }, + { + "local_env": "Pbam\nSi (2a) [Rh]12[Rh@]34[Rh@@]56[Rh@@]72[Si]2845[Rh@@]41[Rh@@]32[Rh]6[Rh@@]784\nRh (2c) [Rh]12[Si@]34[Rh]5[Rh]672[Si@@]21[Rh]1894[Si@@]57[Rh@@]62[Si@]29[Rh]4[Si@]51[Rh@@]13[Si@@]38[Rh]451[Rh]23\nRh (4g) [Rh]12[Si@]34[Rh]5[Rh]6782[Si]291[Rh]1%1046[Si]458[Rh]579[Rh@]62[Rh]278[Rh@@]3([Si@@]12[Rh@@]458)[Si@@]%1067\nSi (4h) [Rh]12[Rh]3[Rh]456[Rh]782[Si]29%104[Rh]4%111[Rh]132[Rh]24[Rh]79%11[Rh]58[Rh]6%1012\nRh (4h) [Si]1[Rh@]23[Si]456[Rh@]71[Si@@]18[Rh]9%10%116[Si@@]2([Rh]1)[Rh]129[Rh@]34[Si]3%101[Rh@@]57[Rh]8%113[Si]2", + "composition": "Rh10Si6", + "cif_symmetrized": "data_Si3Rh5\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.4\n_cell_length_b 10.31\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Si3Rh5\n_chemical_formula_sum 'Si6 Rh10'\n_cell_volume 217.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.1 0.65 0.5 1.0\n Si Si1 2 0.0 0.0 0.0 1.0\n Rh Rh2 4 0.16 0.21 0.0 1.0\n Rh Rh3 4 0.17 0.89 0.5 1.0\n Rh Rh4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Si3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.4\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3Rh5\n_chemical_formula_sum 'Si6 Rh10'\n_cell_volume 217.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.1 0.65 1.0\n Si Si1 1 0.5 0.9 0.35 1.0\n Si Si2 1 0.5 0.6 0.85 1.0\n Si Si3 1 0.5 0.4 0.15 1.0\n Si Si4 1 0.0 0.5 0.5 1.0\n Si Si5 1 0.0 0.0 0.0 1.0\n Rh Rh6 1 0.5 0.33 0.39 1.0\n Rh Rh7 1 0.5 0.67 0.61 1.0\n Rh Rh8 1 0.5 0.83 0.11 1.0\n Rh Rh9 1 0.5 0.17 0.89 1.0\n Rh Rh10 1 0.0 0.34 0.71 1.0\n Rh Rh11 1 0.0 0.66 0.29 1.0\n Rh Rh12 1 0.0 0.84 0.79 1.0\n Rh Rh13 1 0.0 0.16 0.21 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Si\nSi 1 5.4\nSi 1 3.3 2 72\nSi 2 3.3 1 72 3 -180\nSi 2 3.3 1 36 3 -90\nSi 4 3.3 5 103 2 -151\nRh 5 2.4 4 34 1 13\nRh 5 2.4 3 34 7 -50\nRh 4 2.4 2 48 7 -180\nRh 3 2.4 1 48 8 -180\nRh 5 2.4 1 47 3 -53\nRh 5 2.4 2 47 4 -53\nRh 3 2.4 11 65 8 79\nRh 6 2.4 4 47 12 -41\nRh 4 2.6 6 52 14 -98\nRh 1 2.6 5 52 11 98", + "mbid": "mb-log-kvrh-08880", + "atom_sequences": "Si Si Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 3.91 5.4 10.31 90 90 90", + "crystal_text_llm": "3.9 5.4 10.3\n90 90 90\nSi\n0.50 0.10 0.65\nSi\n0.50 0.90 0.35\nSi\n0.50 0.60 0.85\nSi\n0.50 0.40 0.15\nSi\n0.00 0.50 0.50\nSi\n0.00 0.00 0.00\nRh\n0.50 0.33 0.39\nRh\n0.50 0.67 0.61\nRh\n0.50 0.83 0.11\nRh\n0.50 0.17 0.89\nRh\n0.00 0.34 0.71\nRh\n0.00 0.66 0.29\nRh\n0.00 0.84 0.79\nRh\n0.00 0.16 0.21\nRh\n0.00 0.50 0.00\nRh\n0.00 0.00 0.50", + "slices": "Si Si Si Si Si Si Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 15 o o o 0 15 + o o 0 12 o - o 0 12 + - o 0 10 o o o 0 10 + o o 0 7 o - o 0 9 o o o 0 6 o o o 1 11 o o o 1 11 + o o 1 13 o + o 1 13 + + o 1 15 o + o 1 15 + + o 1 8 o o o 1 6 o + o 1 7 o o o 2 10 o o o 2 10 + o o 2 14 o o + 2 14 + o + 2 12 o o o 2 12 + o o 2 9 o o o 2 7 o o o 2 8 o o + 3 13 o o o 3 13 + o o 3 14 o o o 3 14 + o o 3 11 o o o 3 11 + o o 3 6 o o o 3 8 o o o 3 9 o o - 4 6 - o o 4 6 o o o 4 7 - o o 4 7 o o o 4 15 o o o 4 15 o + o 4 10 o o o 4 11 o o o 5 8 - - o 5 8 o - o 5 9 - o - 5 9 o o - 5 12 o - - 5 14 o - o 5 14 o o o 5 13 o o o 6 13 o o o 6 13 + o o 6 15 o o o 6 15 + o o 6 11 o o o 6 11 + o o 6 7 o o o 7 10 o o o 7 10 + o o 7 15 o + o 7 15 + + o 7 12 o o o 7 12 + o o 8 14 o o o 8 14 + o o 8 11 o o o 8 11 + o o 8 13 o + o 8 13 + + o 8 9 o + - 9 12 o - o 9 12 + - o 9 10 o o o 9 10 + o o 9 14 o o + 9 14 + o + 10 15 o o o 10 12 o - o 10 12 o o o 10 14 o o + 11 14 o o o 11 13 o o o 11 13 o + o 11 15 o + o 12 14 o o + 12 15 o + o 13 15 o o o 13 14 o o o " + }, + { + "local_env": "C2/m\nO (1c) [As]O[As]\nZn (2g) [O][Zn]([O])([O])([O])([O])[O]\nAs (2i) [O][As]([O])[O].[O]\nO (2i) [Zn]O[As].[Zn]\nO (4j) [Zn]O[As].[Zn]", + "composition": "As2O7Zn2", + "cif_symmetrized": "data_Zn2As2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.76\n_cell_length_b 8.63\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Zn2As2O7\n_chemical_formula_sum 'Zn4 As4 O14'\n_cell_volume 274.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 4 0.0 0.31 0.0 1.0\n As As1 4 0.23 0.0 0.4 1.0\n O O2 8 0.23 0.17 0.21 1.0\n O O3 4 0.09 0.5 0.27 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Zn2As2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 5.48\n_cell_length_c 5.48\n_cell_angle_alpha 103.86\n_cell_angle_beta 98.85\n_cell_angle_gamma 98.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2As2O7\n_chemical_formula_sum 'Zn2 As2 O7'\n_cell_volume 137.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.31 0.69 1.0\n Zn Zn1 1 0.0 0.69 0.31 1.0\n As As2 1 0.4 0.23 0.23 1.0\n As As3 1 0.6 0.77 0.77 1.0\n O O4 1 0.27 0.59 0.59 1.0\n O O5 1 0.21 0.07 0.4 1.0\n O O6 1 0.21 0.4 0.07 1.0\n O O7 1 0.5 0.0 0.0 1.0\n O O8 1 0.79 0.6 0.93 1.0\n O O9 1 0.79 0.93 0.6 1.0\n O O10 1 0.73 0.41 0.41 1.0\n", + "zmatrix": "Zn\nZn 1 3.3\nAs 1 3.4 2 61\nAs 2 3.4 1 61 3 -72\nO 4 1.7 1 29 2 -13\nO 3 1.7 1 37 5 166\nO 3 1.7 2 37 5 -166\nO 3 1.7 6 106 7 -116\nO 4 1.7 5 114 1 35\nO 4 1.7 9 114 5 -133\nO 3 1.7 4 47 8 0", + "mbid": "mb-log-kvrh-08882", + "atom_sequences": "Zn Zn As As O O O O O O O", + "atom_sequences_plusplus": "Zn Zn As As O O O O O O O 4.86 5.48 5.48 103 98 98", + "crystal_text_llm": "4.9 5.5 5.5\n103 98 98\nZn\n0.00 0.31 0.69\nZn\n0.00 0.69 0.31\nAs\n0.40 0.23 0.23\nAs\n0.60 0.77 0.77\nO\n0.27 0.59 0.59\nO\n0.21 0.07 0.40\nO\n0.21 0.40 0.07\nO\n0.50 0.00 0.00\nO\n0.79 0.60 0.93\nO\n0.79 0.93 0.60\nO\n0.73 0.41 0.41", + "slices": "Zn Zn As As O O O O O O O 0 9 - - o 0 10 - o o 0 8 - o o 0 5 o o o 0 4 o o o 0 6 o o + 1 8 - o - 1 10 - o o 1 9 - o o 1 6 o o o 1 4 o o o 1 5 o + o 2 5 o o o 2 6 o o o 2 7 o o o 2 10 o o o 3 4 o o o 3 7 o + + 3 8 o o o 3 9 o o o " + }, + { + "local_env": "C2/m\nCo (2g) [O][Co]([O])([O])[O]\nLi (2h) [Li][O].[O].[O].[O]\nO (2i) [Li]O[Si].[Li][Li]\nLi (2i) [Li][O].[O].[O].[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Co].[Li].[Co]\nO (4j) [Li][Si]O[Co].[Li]", + "composition": "Co2Li4O8Si2", + "cif_symmetrized": "data_Li2CoSiO4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.35\n_cell_length_b 7.68\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2CoSiO4\n_chemical_formula_sum 'Li8 Co4 Si4 O16'\n_cell_volume 354.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.18 0.5 1.0\n Li Li1 4 0.18 0.5 0.26 1.0\n Co Co2 4 0.0 0.19 0.0 1.0\n Si Si3 4 0.18 0.5 0.74 1.0\n O O4 8 0.04 0.33 0.75 1.0\n O O5 4 0.19 0.0 0.03 1.0\n O O6 4 0.2 0.0 0.47 1.0\n", + "cif_p1": "data_Li2CoSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 6.28\n_cell_angle_alpha 89.45\n_cell_angle_beta 90.55\n_cell_angle_gamma 87.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoSiO4\n_chemical_formula_sum 'Li4 Co2 Si2 O8'\n_cell_volume 177.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.18 0.18 0.5 1.0\n Li Li1 1 0.32 0.68 0.74 1.0\n Li Li2 1 0.68 0.32 0.26 1.0\n Li Li3 1 0.82 0.82 0.5 1.0\n Co Co4 1 0.81 0.81 0.0 1.0\n Co Co5 1 0.19 0.19 1.0 1.0\n Si Si6 1 0.32 0.68 0.26 1.0\n Si Si7 1 0.68 0.32 0.74 1.0\n O O8 1 0.19 0.81 0.03 1.0\n O O9 1 0.2 0.8 0.47 1.0\n O O10 1 0.29 0.37 0.25 1.0\n O O11 1 0.37 0.29 0.75 1.0\n O O12 1 0.63 0.71 0.25 1.0\n O O13 1 0.71 0.63 0.75 1.0\n O O14 1 0.8 0.2 0.53 1.0\n O O15 1 0.81 0.19 0.97 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nLi 1 3.2 2 78\nLi 3 3.2 2 51 1 -180\nCo 4 3.1 3 60 2 -130\nCo 1 3.1 2 60 3 130\nSi 3 2.6 2 48 5 -49\nSi 2 2.6 3 48 6 49\nO 7 1.7 5 79 3 -135\nO 7 1.6 2 34 9 0\nO 7 1.7 1 32 3 56\nO 8 1.7 6 30 1 20\nO 7 1.7 5 30 4 -20\nO 8 1.7 4 32 2 -55\nO 8 1.6 3 34 12 128\nO 8 1.7 12 108 14 115", + "mbid": "mb-log-kvrh-08889", + "atom_sequences": "Li Li Li Li Co Co Si Si O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Co Co Si Si O O O O O O O O 5.31 5.31 6.28 89 90 87", + "crystal_text_llm": "5.3 5.3 6.3\n89 90 87\nLi\n0.18 0.18 0.50\nLi\n0.32 0.68 0.74\nLi\n0.68 0.32 0.26\nLi\n0.82 0.82 0.50\nCo\n0.81 0.81 0.00\nCo\n0.19 0.19 1.00\nSi\n0.32 0.68 0.26\nSi\n0.68 0.32 0.74\nO\n0.19 0.81 0.03\nO\n0.20 0.80 0.47\nO\n0.29 0.37 0.25\nO\n0.37 0.29 0.75\nO\n0.63 0.71 0.25\nO\n0.71 0.63 0.75\nO\n0.80 0.20 0.53\nO\n0.81 0.19 0.97", + "slices": "Li Li Li Li Co Co Si Si O O O O O O O O 0 14 - o o 0 9 o - o 0 10 o o o 0 11 o o o 1 9 o o o 1 8 o o + 1 13 o o o 1 11 o o o 2 12 o o o 2 10 o o o 2 15 o o - 2 14 o o o 3 12 o o o 3 13 o o o 3 14 o + o 3 9 + o o 4 13 o o - 4 12 o o o 4 8 + o o 4 15 o + - 5 8 o - + 5 15 - o o 5 11 o o o 5 10 o o + 6 10 o o o 6 8 o o o 6 9 o o o 6 12 o o o 7 11 o o o 7 14 o o o 7 15 o o o 7 13 o o o " + }, + { + "local_env": "P-31m\nTi (2c) Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl\nCl (6k) Cl[Ti].[Ti]", + "composition": "Cl6Ti2", + "cif_symmetrized": "data_TiCl3\n_symmetry_space_group_name_H-M P-31m\n_cell_length_a 6.14\n_cell_length_b 6.14\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 162\n_chemical_formula_structural TiCl3\n_chemical_formula_sum 'Ti2 Cl6'\n_cell_volume 207.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 '-y, -x, -z'\n 8 'y, x, z'\n 9 '-x+y, y, -z'\n 10 'x-y, -y, z'\n 11 'x, x-y, -z'\n 12 '-x, -x+y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.33 0.67 0.0 1.0\n Cl Cl1 6 0.0 0.36 0.78 1.0\n", + "cif_p1": "data_TiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.14\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCl3\n_chemical_formula_sum 'Ti2 Cl6'\n_cell_volume 207.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.0 1.0\n Ti Ti1 1 0.33 0.67 0.0 1.0\n Cl Cl2 1 0.64 0.64 0.78 1.0\n Cl Cl3 1 0.36 0.36 0.22 1.0\n Cl Cl4 1 0.0 0.36 0.78 1.0\n Cl Cl5 1 0.36 0.0 0.78 1.0\n Cl Cl6 1 0.64 0.0 0.22 1.0\n Cl Cl7 1 0.0 0.64 0.22 1.0\n", + "zmatrix": "Ti\nTi 1 3.5\nCl 2 5.3 1 71\nCl 1 2.4 2 43 3 42\nCl 3 3.4 4 68 2 92\nCl 3 3.4 5 67 4 -75\nCl 1 2.4 4 90 6 18\nCl 2 2.4 4 90 5 -18", + "mbid": "mb-log-kvrh-08905", + "atom_sequences": "Ti Ti Cl Cl Cl Cl Cl Cl", + "atom_sequences_plusplus": "Ti Ti Cl Cl Cl Cl Cl Cl 6.14 6.14 6.35 90 90 120", + "crystal_text_llm": "6.1 6.1 6.4\n90 90 119\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.00\nCl\n0.64 0.64 0.78\nCl\n0.36 0.36 0.22\nCl\n0.00 0.36 0.78\nCl\n0.36 0.00 0.78\nCl\n0.64 0.00 0.22\nCl\n0.00 0.64 0.22", + "slices": "Ti Ti Cl Cl Cl Cl Cl Cl 0 5 o o - 0 2 o o - 0 3 o o o 0 6 o o o 0 4 + o - 0 7 + o o 1 4 o o - 1 7 o o o 1 5 o + - 1 2 o o - 1 3 o o o 1 6 o + o " + }, + { + "local_env": "Cmmm\nV (1a) [O][V]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nV (2f) [O][V]([O])([O])([O])([O])[O]\nO (2h) [V]O[V]([V])[V].[Li][Li]\nO (2i) [Li][V@]12O[V]3[V@@]2([V]1)[V]3", + "composition": "LiO4V3", + "cif_symmetrized": "data_LiV3O4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.17\n_cell_length_b 8.65\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural LiV3O4\n_chemical_formula_sum 'Li2 V6 O8'\n_cell_volume 160.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.5 0.0 1.0\n V V1 4 0.25 0.25 0.5 1.0\n V V2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.25 0.0 1.0\n O O4 4 0.24 0.0 0.5 1.0\n", + "cif_p1": "data_LiV3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 6.1\n_cell_length_c 6.17\n_cell_angle_alpha 120.38\n_cell_angle_beta 54.51\n_cell_angle_gamma 150.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV3O4\n_chemical_formula_sum 'Li1 V3 O4'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.5 0.0 1.0\n V V1 1 1.0 0.5 0.5 1.0\n V V2 1 1.0 1.0 0.0 1.0\n V V3 1 1.0 1.0 0.5 1.0\n O O4 1 0.5 0.0 0.74 1.0\n O O5 1 0.5 0.5 0.25 1.0\n O O6 1 0.5 1.0 0.26 1.0\n O O7 1 0.5 0.5 0.75 1.0\n", + "zmatrix": "Li\nV 1 3.1\nV 1 3.1 2 120\nV 1 3.1 2 60 3 0\nO 2 2.1 4 135 1 -124\nO 4 2.2 3 44 1 -55\nO 3 2.2 6 89 4 -89\nO 4 2.2 2 45 5 2", + "mbid": "mb-log-kvrh-08907", + "atom_sequences": "Li V V V O O O O", + "atom_sequences_plusplus": "Li V V V O O O O 5.31 6.1 6.17 120 54 150", + "crystal_text_llm": "5.3 6.1 6.2\n120 54 150\nLi\n1.00 0.50 0.00\nV\n1.00 0.50 0.50\nV\n1.00 1.00 0.00\nV\n1.00 1.00 0.50\nO\n0.50 0.00 0.74\nO\n0.50 0.50 0.25\nO\n0.50 1.00 0.26\nO\n0.50 0.50 0.75", + "slices": "Li V V V O O O O 0 4 o o - 0 4 + + - 0 5 o o o 0 7 + o - 0 6 o - o 0 6 + o o 1 7 o o o 1 4 o o o 1 4 + + o 1 5 + o o 1 6 o - o 1 6 + o o 2 7 o o - 2 7 + + - 2 6 o o o 2 5 o o o 2 5 + + o 2 4 + + - 3 7 o o o 3 7 + + o 3 4 o + o 3 5 o o o 3 5 + + o 3 6 + o o " + }, + { + "local_env": "Pm-3m\nSm (1a) [Tm]1234[Tm@]56[Tm@]72[Tm]289[Tm]%10%113[Tm@]31[Tm@]16[Tm@@]65[Tm@@]78[Tm]576[Sm]642%10[Tm]315[Tm]9%1176\nTm (3c) [Tm@@]123[Tm@]45[Sm@@]63[Tm]378[Sm@]92[Tm@@]21[Tm@@]15[Sm]5%104[Tm]467[Tm]6785[Sm]521[Tm]396[Tm]%10475", + "composition": "SmTm3", + "cif_symmetrized": "data_SmTm3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SmTm3\n_chemical_formula_sum 'Sm1 Tm3'\n_cell_volume 123.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Tm Tm1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SmTm3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTm3\n_chemical_formula_sum 'Sm1 Tm3'\n_cell_volume 123.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.0 0.5 0.5 1.0\n Tm Tm2 1 0.5 0.0 0.5 1.0\n Tm Tm3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Sm\nTm 1 3.5\nTm 1 3.5 2 60\nTm 2 3.5 3 60 1 -71", + "mbid": "mb-log-kvrh-08912", + "atom_sequences": "Sm Tm Tm Tm", + "atom_sequences_plusplus": "Sm Tm Tm Tm 4.98 4.98 4.98 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nSm\n0.00 0.00 0.00\nTm\n0.00 0.50 0.50\nTm\n0.50 0.00 0.50\nTm\n0.50 0.50 0.00", + "slices": "Sm Tm Tm Tm 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + " + }, + { + "local_env": "P2/m\nMn (1f) [O][Mn]([O])([O])([O])([O])[O]\nCo (1g) [O][Co]([O])([O])([O])([O])[O]\nO (2m) [Mn]O[Co].[Mn]\nO (2n) [Co]O[Co].[Mn]", + "composition": "CoMnO4", + "cif_symmetrized": "data_MnCoO4\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 4.97\n_cell_length_b 2.89\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn1 Co1 O4'\n_cell_volume 68.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.5 0.5 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n O O2 2 0.24 0.0 0.7 1.0\n O O3 2 0.27 0.5 0.3 1.0\n", + "cif_p1": "data_MnCoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 2.89\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn1 Co1 O4'\n_cell_volume 68.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n O O2 1 0.7 0.0 0.76 1.0\n O O3 1 0.7 0.5 0.27 1.0\n O O4 1 0.3 0.5 0.73 1.0\n O O5 1 0.3 0.0 0.24 1.0\n", + "zmatrix": "Mn\nCo 1 2.9\nO 2 1.9 1 138\nO 2 1.9 1 42 3 1\nO 2 1.9 4 81 3 83\nO 2 1.9 1 42 4 179", + "mbid": "mb-log-kvrh-08916", + "atom_sequences": "Mn Co O O O O", + "atom_sequences_plusplus": "Mn Co O O O O 5.02 2.89 4.97 90 70 90", + "crystal_text_llm": "5.0 2.9 5.0\n90 70 90\nMn\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nO\n0.70 0.00 0.76\nO\n0.70 0.50 0.27\nO\n0.30 0.50 0.73\nO\n0.30 0.00 0.24", + "slices": "Mn Co O O O O 0 5 o o o 0 5 o + o 0 4 o o - 0 2 o o - 0 2 o + - 0 3 o o o 1 4 o - o 1 4 o o o 1 5 o o o 1 3 o - o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "Pnma\nAl (4b) [O][Al]([O])([O])([O])([O])[O]\nSc (4c) [O][Sc]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Sc][Sc]1[Al]O[Al]1\nO (8d) [Al]1O[Al]2[Sc]1[Sc][Sc]2", + "composition": "Al4O12Sc4", + "cif_symmetrized": "data_ScAlO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.26\n_cell_length_b 7.3\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural ScAlO3\n_chemical_formula_sum 'Sc4 Al4 O12'\n_cell_volume 191.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.07 0.25 0.98 1.0\n Al Al1 4 0.0 0.0 0.5 1.0\n O O2 8 0.2 0.56 0.19 1.0\n O O3 4 0.05 0.75 0.62 1.0\n", + "cif_p1": "data_ScAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 5.26\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlO3\n_chemical_formula_sum 'Sc4 Al4 O12'\n_cell_volume 191.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc16 1 0.48 0.43 0.75 1.0\n Sc Sc17 1 0.98 0.07 0.25 1.0\n Sc Sc18 1 0.02 0.93 0.75 1.0\n Sc Sc19 1 0.52 0.57 0.25 1.0\n Al Al12 1 0.5 0.0 0.0 1.0\n Al Al13 1 0.0 0.5 0.0 1.0\n Al Al14 1 0.0 0.5 0.5 1.0\n Al Al15 1 0.5 0.0 0.5 1.0\n O O0 1 0.19 0.2 0.94 1.0\n O O1 1 0.69 0.3 0.06 1.0\n O O2 1 0.31 0.7 0.56 1.0\n O O3 1 0.81 0.8 0.44 1.0\n O O4 1 0.81 0.8 0.06 1.0\n O O5 1 0.31 0.7 0.94 1.0\n O O6 1 0.69 0.3 0.44 1.0\n O O7 1 0.19 0.2 0.56 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.38 0.95 0.25 1.0\n O O11 1 0.88 0.55 0.75 1.0\n", + "zmatrix": "Sc\nSc 1 4.8\nSc 1 3.5 2 130\nSc 2 3.5 1 50 3 0\nAl 2 3.0 4 65 1 122\nAl 4 3.2 5 65 2 -178\nAl 3 2.9 1 56 4 51\nAl 1 2.9 2 37 4 103\nO 1 2.3 8 89 7 87\nO 5 1.9 4 32 2 -57\nO 7 1.9 1 44 3 55\nO 4 2.3 11 66 1 -78\nO 4 2.3 10 74 12 58\nO 1 2.1 3 41 9 -65\nO 8 1.9 4 32 2 57\nO 8 1.9 7 19 1 81\nO 6 1.9 7 20 4 29\nO 8 1.9 1 48 9 -65\nO 4 2.2 13 72 12 77\nO 1 2.1 12 51 15 97", + "mbid": "mb-log-kvrh-08928", + "atom_sequences": "Sc Sc Sc Sc Al Al Al Al O O O O O O O O O O O O", + "atom_sequences_plusplus": "Sc Sc Sc Sc Al Al Al Al O O O O O O O O O O O O 4.97 5.26 7.3 90 90 90", + "crystal_text_llm": "5.0 5.3 7.3\n90 90 90\nSc\n0.48 0.43 0.75\nSc\n0.98 0.07 0.25\nSc\n0.02 0.93 0.75\nSc\n0.52 0.57 0.25\nAl\n0.50 0.00 0.00\nAl\n0.00 0.50 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.50\nO\n0.19 0.20 0.94\nO\n0.69 0.30 0.06\nO\n0.31 0.70 0.56\nO\n0.81 0.80 0.44\nO\n0.81 0.80 0.06\nO\n0.31 0.70 0.94\nO\n0.69 0.30 0.44\nO\n0.19 0.20 0.56\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.38 0.95 0.25\nO\n0.88 0.55 0.75", + "slices": "Sc Sc Sc Sc Al Al Al Al O O O O O O O O O O O O 0 15 o o o 0 8 o o o 0 10 o o o 0 13 o o o 0 17 o o o 0 19 o o o 1 12 o - o 1 11 o - o 1 9 o o o 1 14 o o o 1 18 + - o 1 16 + o o 2 19 - o o 2 17 - + o 2 10 o o o 2 13 o o o 2 15 o + o 2 8 o + o 3 16 o o o 3 18 o o o 3 9 o o o 3 14 o o o 3 12 o o o 3 11 o o o 4 13 o - - 4 18 o - o 4 8 o o - 4 12 o - o 4 17 o o - 4 9 o o o 5 9 - o o 5 19 - o - 5 12 - o o 5 8 o o - 5 16 o o o 5 13 o o - 6 14 - o o 6 11 - o o 6 19 - o o 6 16 o o o 6 15 o o o 6 10 o o o 7 18 o - o 7 10 o - o 7 15 o o o 7 11 o - o 7 14 o o o 7 17 o o o " + }, + { + "local_env": "Pmmm\nAu (1a) [O][Au]([O])([O])[O]\nK (1g) [O][K].[O][K].[O][K].[O].[O].[O].[O].[O]\nO (2s) [Au]O[Au]", + "composition": "AuKO2", + "cif_symmetrized": "data_KAuO2\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.08\n_cell_length_b 3.77\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural KAuO2\n_chemical_formula_sum 'K1 Au1 O2'\n_cell_volume 68.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 2 0.5 0.0 0.23 1.0\n", + "cif_p1": "data_KAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.77\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuO2\n_chemical_formula_sum 'K1 Au1 O2'\n_cell_volume 68.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.5 0.5 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.77 1.0\n O O1 1 0.5 0.0 0.23 1.0\n", + "zmatrix": "K\nAu 1 3.5\nO 1 2.9 2 96\nO 2 2.0 1 56 3 -32", + "mbid": "mb-log-kvrh-08929", + "atom_sequences": "K Au O O", + "atom_sequences_plusplus": "K Au O O 3.08 3.77 5.88 90 90 90", + "crystal_text_llm": "3.1 3.8 5.9\n90 90 90\nK\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.77\nO\n0.50 0.00 0.23", + "slices": "K Au O O 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 1 2 - o - 1 2 o o - 1 3 - o o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (3c) [Re]O[Re]", + "composition": "KO3Re", + "cif_symmetrized": "data_KReO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KReO3\n_chemical_formula_sum 'K1 Re1 O3'\n_cell_volume 61.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_KReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReO3\n_chemical_formula_sum 'K1 Re1 O3'\n_cell_volume 61.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "K\nRe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-08938", + "atom_sequences": "K Re O O O", + "atom_sequences_plusplus": "K Re O O O 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "K Re O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "R-3\nCa (2c) [O][Ca][O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ca][Ca][Ti]O[Ti]", + "composition": "Ca2O6Ti2", + "cif_symmetrized": "data_CaTiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.34\n_cell_length_b 5.34\n_cell_length_c 15.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca6 Ti6 O18'\n_cell_volume 374.86\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 6 0.0 0.0 0.36 1.0\n Ti Ti1 6 0.0 0.0 0.85 1.0\n O O2 18 0.01 0.4 0.43 1.0\n", + "cif_p1": "data_CaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.92\n_cell_length_c 5.34\n_cell_angle_alpha 116.78\n_cell_angle_beta 60.01\n_cell_angle_gamma 116.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca2 Ti2 O6'\n_cell_volume 124.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.36 0.09 0.36 1.0\n Ca Ca1 1 0.64 0.91 0.64 1.0\n Ti Ti2 1 0.15 0.45 0.15 1.0\n Ti Ti3 1 0.85 0.55 0.85 1.0\n O O4 1 0.03 0.28 0.43 1.0\n O O5 1 0.43 0.28 0.81 1.0\n O O6 1 0.19 0.73 0.97 1.0\n O O7 1 0.81 0.27 0.03 1.0\n O O8 1 0.57 0.72 0.19 1.0\n O O9 1 0.97 0.72 0.57 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nTi 1 3.6 2 60\nTi 2 3.6 1 60 3 -180\nO 3 1.9 1 35 2 -95\nO 4 2.1 1 30 5 79\nO 2 2.3 6 54 5 67\nO 1 2.3 6 105 5 110\nO 3 2.1 2 30 5 -146\nO 4 1.9 2 35 6 124", + "mbid": "mb-log-kvrh-08962", + "atom_sequences": "Ca Ca Ti Ti O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ti Ti O O O O O O 5.34 5.92 5.34 116 60 116", + "crystal_text_llm": "5.3 5.9 5.3\n116 60 116\nCa\n0.36 0.09 0.36\nCa\n0.64 0.91 0.64\nTi\n0.15 0.45 0.15\nTi\n0.85 0.55 0.85\nO\n0.03 0.28 0.43\nO\n0.43 0.28 0.81\nO\n0.19 0.73 0.97\nO\n0.81 0.27 0.03\nO\n0.57 0.72 0.19\nO\n0.97 0.72 0.57", + "slices": "Ca Ca Ti Ti O O O O O O 0 6 o - - 0 9 - - o 0 4 o o o 0 8 o - o 0 7 o o o 0 5 o o o 1 8 o o o 1 6 o o o 1 5 o + o 1 9 o o o 1 4 + + o 1 7 o + + 2 7 - o o 2 4 o o o 2 6 o o - 2 9 - o o 2 5 o o - 2 8 o o o 3 5 o o o 3 8 o o + 3 4 + o o 3 7 o o + 3 9 o o o 3 6 + o o " + }, + { + "local_env": "Pm-3m\nTl (1a) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]\nMn (1b) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Mn].[Mn]", + "composition": "Cl3MnTl", + "cif_symmetrized": "data_MnTlCl3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn1 Tl1 Cl3'\n_cell_volume 130.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cl Cl2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_MnTlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn1 Tl1 Cl3'\n_cell_volume 130.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Mn\nTl 1 4.4\nCl 1 2.5 2 55\nCl 1 2.5 3 90 2 45\nCl 1 2.5 4 90 2 45", + "mbid": "mb-log-kvrh-08970", + "atom_sequences": "Mn Tl Cl Cl Cl", + "atom_sequences_plusplus": "Mn Tl Cl Cl Cl 5.07 5.07 5.07 90 90 90", + "crystal_text_llm": "5.1 5.1 5.1\n90 90 90\nMn\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", + "slices": "Mn Tl Cl Cl Cl 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 4 - o - 1 4 - o o 1 4 o o - 1 4 o o o 1 2 o - - 1 2 o - o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "Pnnm\nMn (2a) [S][Mn]([S])([S])([S])([S])[S]\nS (4g) [S]S([Mn])([Mn])[Mn]", + "composition": "Mn2S4", + "cif_symmetrized": "data_MnS2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.68\n_cell_length_b 5.55\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn2 S4'\n_cell_volume 84.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n S S1 4 0.2 0.37 0.0 1.0\n", + "cif_p1": "data_MnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 5.55\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn2 S4'\n_cell_volume 84.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n S S2 1 0.7 0.13 0.5 1.0\n S S3 1 0.3 0.87 0.5 1.0\n S S4 1 0.2 0.37 0.0 1.0\n S S5 1 0.8 0.63 0.0 1.0\n", + "zmatrix": "Mn\nMn 1 4.0\nS 1 2.2 2 67\nS 1 2.2 3 180 2 158\nS 2 2.2 1 29 3 -136\nS 1 2.3 4 88 5 89", + "mbid": "mb-log-kvrh-08972", + "atom_sequences": "Mn Mn S S S S", + "atom_sequences_plusplus": "Mn Mn S S S S 4.68 5.55 3.26 90 90 90", + "crystal_text_llm": "4.7 5.6 3.3\n90 90 90\nMn\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nS\n0.70 0.13 0.50\nS\n0.30 0.87 0.50\nS\n0.20 0.37 0.00\nS\n0.80 0.63 0.00", + "slices": "Mn Mn S S S S 0 4 o o o 0 4 o o + 0 3 o o o 0 2 o o o 0 5 o o o 0 5 o o + 1 5 - - o 1 2 - o - 1 2 - o o 1 3 o - - 1 3 o - o 1 4 o o o 2 3 o - o 4 5 - o o " + }, + { + "local_env": "P321\nPd (1a) F[Pd](F)(F)(F)(F)F\nPd (2d) F[Pd](F)(F)(F)(F)F\nF (3f) F[Pd]F.F[Pd]\nF (6g) F[Pd](F)(F)F.F[Pd]", + "composition": "F9Pd3", + "cif_symmetrized": "data_PdF3\n_symmetry_space_group_name_H-M P321\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 150\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd3 F9'\n_cell_volume 184.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 2 0.33 0.67 0.66 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n F F2 6 0.08 0.75 0.82 1.0\n F F3 3 0.0 0.39 0.5 1.0\n", + "cif_p1": "data_PdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd3 F9'\n_cell_volume 184.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd9 1 0.67 0.33 0.34 1.0\n Pd Pd10 1 0.33 0.67 0.66 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n F F0 1 0.66 0.92 0.82 1.0\n F F1 1 0.08 0.75 0.82 1.0\n F F2 1 0.25 0.34 0.82 1.0\n F F3 1 0.61 0.61 0.5 1.0\n F F4 1 0.39 0.0 0.5 1.0\n F F5 1 0.0 0.39 0.5 1.0\n F F6 1 0.92 0.66 0.18 1.0\n F F7 1 0.34 0.25 0.18 1.0\n F F8 1 0.75 0.08 0.18 1.0\n", + "zmatrix": "Pd\nPd 1 3.9\nPd 1 4.0 2 93\nF 2 2.0 1 101 3 -170\nF 2 2.0 4 89 1 172\nF 2 2.0 4 89 5 -89\nF 1 2.0 2 18 4 -37\nF 1 2.0 7 91 6 5\nF 2 2.0 6 87 7 91\nF 1 2.0 7 87 8 176\nF 1 2.0 3 13 8 -116\nF 1 2.0 10 89 11 89", + "mbid": "mb-log-kvrh-08976", + "atom_sequences": "Pd Pd Pd F F F F F F F F F", + "atom_sequences_plusplus": "Pd Pd Pd F F F F F F F F F 5.41 5.41 7.27 90 90 120", + "crystal_text_llm": "5.4 5.4 7.3\n90 90 120\nPd\n0.67 0.33 0.34\nPd\n0.33 0.67 0.66\nPd\n0.00 0.00 0.00\nF\n0.66 0.92 0.82\nF\n0.08 0.75 0.82\nF\n0.25 0.34 0.82\nF\n0.61 0.61 0.50\nF\n0.39 0.00 0.50\nF\n0.00 0.39 0.50\nF\n0.92 0.66 0.18\nF\n0.34 0.25 0.18\nF\n0.75 0.08 0.18", + "slices": "Pd Pd Pd F F F F F F F F F 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 + o o 1 8 o o o 1 7 o + o 1 4 o o o 1 6 o o o 1 5 o o o 1 3 o o o 2 3 - - - 2 11 - o o 2 4 o - - 2 9 - - o 2 5 o o - 2 10 o o o " + }, + { + "local_env": "Pnma\nSi (4c) [Pt]12[Pt]345[Si]6782[Pt]291[Pt]136[Pt@@]34[Pt@@]57[Pt@]89[Pt@@]213\nPt (4c) [Si]12[Pt@@]34[Pt]5672[Pt@@]21[Pt]1[Si]897[Pt]3[Pt@]38[Pt@@]45[Pt@]62[Pt@@]193\nPt (8d) [Si]1[Pt]2[Pt@@]34[Pt]5671[Pt@@]12[Si@@]27[Pt@]41[Pt@@]12[Pt]5[Pt]2[Si@@]36[Pt]12", + "composition": "Pt12Si4", + "cif_symmetrized": "data_SiPt3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.68\n_cell_length_b 7.68\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SiPt3\n_chemical_formula_sum 'Si4 Pt12'\n_cell_volume 242.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.08 0.75 0.51 1.0\n Pt Pt1 8 0.19 0.05 0.31 1.0\n Pt Pt2 4 0.01 0.25 0.92 1.0\n", + "cif_p1": "data_SiPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.68\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPt3\n_chemical_formula_sum 'Si4 Pt12'\n_cell_volume 242.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.51 0.08 0.75 1.0\n Si Si1 1 0.01 0.42 0.25 1.0\n Si Si2 1 0.99 0.58 0.75 1.0\n Si Si3 1 0.49 0.92 0.25 1.0\n Pt Pt4 1 0.31 0.19 0.05 1.0\n Pt Pt5 1 0.81 0.31 0.95 1.0\n Pt Pt6 1 0.19 0.69 0.45 1.0\n Pt Pt7 1 0.69 0.81 0.55 1.0\n Pt Pt8 1 0.69 0.81 0.95 1.0\n Pt Pt9 1 0.19 0.69 0.05 1.0\n Pt Pt10 1 0.81 0.31 0.55 1.0\n Pt Pt11 1 0.31 0.19 0.45 1.0\n Pt Pt12 1 0.08 0.99 0.75 1.0\n Pt Pt13 1 0.58 0.51 0.25 1.0\n Pt Pt14 1 0.42 0.49 0.75 1.0\n Pt Pt15 1 0.92 0.01 0.25 1.0\n", + "zmatrix": "Si\nSi 1 5.1\nSi 1 3.9 2 96\nSi 2 3.9 3 49 1 -180\nPt 2 2.6 4 85 1 -85\nPt 3 2.4 1 41 4 150\nPt 2 2.4 4 41 5 138\nPt 4 2.6 3 13 7 66\nPt 3 2.6 6 70 8 58\nPt 2 2.4 4 41 5 -65\nPt 3 2.4 1 41 8 -65\nPt 1 2.6 2 13 7 -132\nPt 7 2.9 8 82 9 39\nPt 4 2.4 11 34 12 -56\nPt 1 2.4 7 34 8 56\nPt 11 2.9 14 72 5 49", + "mbid": "mb-log-kvrh-08978", + "atom_sequences": "Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt", + "atom_sequences_plusplus": "Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 5.57 5.68 7.68 90 90 90", + "crystal_text_llm": "5.6 5.7 7.7\n90 90 90\nSi\n0.51 0.08 0.75\nSi\n0.01 0.42 0.25\nSi\n0.99 0.58 0.75\nSi\n0.49 0.92 0.25\nPt\n0.31 0.19 0.05\nPt\n0.81 0.31 0.95\nPt\n0.19 0.69 0.45\nPt\n0.69 0.81 0.55\nPt\n0.69 0.81 0.95\nPt\n0.19 0.69 0.05\nPt\n0.81 0.31 0.55\nPt\n0.31 0.19 0.45\nPt\n0.08 0.99 0.75\nPt\n0.58 0.51 0.25\nPt\n0.42 0.49 0.75\nPt\n0.92 0.01 0.25", + "slices": "Si Si Si Si Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 0 12 o - o 0 11 o o o 0 4 o o + 0 14 o o o 0 7 o - o 0 8 o - o 0 10 o o o 0 5 o o o 1 5 - o - 1 15 - o o 1 10 - o o 1 13 - o o 1 4 o o o 1 11 o o o 1 9 o o o 1 6 o o o 2 10 o o o 2 5 o o o 2 7 o o o 2 8 o o o 2 14 + o o 2 6 + o o 2 9 + o + 2 12 + o o 3 9 o o o 3 6 o o o 3 4 o + o 3 11 o + o 3 8 o o - 3 13 o o o 3 7 o o o 3 15 o + o 4 12 o - - 4 9 o - o 4 9 o o o 4 15 - o o 4 5 - o - 4 5 o o - 4 8 o - - 4 14 o o - 4 13 o o o 4 11 o o o 5 8 o - o 5 8 o o o 5 14 o o o 5 13 o o + 5 12 + - o 5 15 o o + 5 10 o o o 5 9 + o + 6 10 - o o 6 15 - + o 6 12 o o o 6 7 - o o 6 7 o o o 6 13 o o o 6 14 o o o 6 11 o o o 6 11 o + o 6 9 o o o 7 13 o o o 7 14 o o o 7 11 o + o 7 10 o o o 7 10 o + o 7 15 o + o 7 12 + o o 7 8 o o o 8 14 o o o 8 13 o o + 8 9 o o + 8 9 + o + 8 12 + o o 8 15 o + + 9 12 o o - 9 15 - + o 9 14 o o - 9 13 o o o 10 11 o o o 10 11 + o o 10 13 o o o 10 14 o o o 10 15 o o o 10 12 + - o 11 15 - o o 11 12 o - o 11 13 o o o 11 14 o o o " + }, + { + "local_env": "C2/m\nFe (1a) [Se][Fe]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][V]1([Se])[Se][V]2[V]([Se]1)[Fe][Se][Fe]2\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@@]2([V@]1([Se]2)[Fe])[Se].[Se]", + "composition": "FeSe4V2", + "cif_symmetrized": "data_V2FeSe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.22\n_cell_length_b 3.36\n_cell_length_c 6.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2FeSe4\n_chemical_formula_sum 'V4 Fe2 Se8'\n_cell_volume 245.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.25 0.5 0.68 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n Se Se2 4 0.1 0.0 0.44 1.0\n Se Se3 4 0.14 0.5 0.97 1.0\n", + "cif_p1": "data_V2FeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 6.19\n_cell_length_c 6.82\n_cell_angle_alpha 115.55\n_cell_angle_beta 104.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2FeSe4\n_chemical_formula_sum 'V2 Fe1 Se4'\n_cell_volume 122.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.25 0.32 0.51 1.0\n V V1 1 0.75 0.68 0.49 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.1 0.44 0.21 1.0\n Se Se4 1 0.9 0.56 0.79 1.0\n Se Se5 1 0.36 0.03 0.72 1.0\n Se Se6 1 0.64 0.97 0.28 1.0\n", + "zmatrix": "V\nV 1 2.9\nFe 1 3.1 2 95\nSe 1 2.4 2 54 3 -34\nSe 2 2.4 1 54 4 -180\nSe 1 2.7 5 86 3 113\nSe 2 2.7 4 86 5 -166", + "mbid": "mb-log-kvrh-08981", + "atom_sequences": "V V Fe Se Se Se Se", + "atom_sequences_plusplus": "V V Fe Se Se Se Se 3.36 6.19 6.82 115 104 90", + "crystal_text_llm": "3.4 6.2 6.8\n115 104 90\nV\n0.25 0.32 0.51\nV\n0.75 0.68 0.49\nFe\n0.00 0.00 0.00\nSe\n0.10 0.44 0.21\nSe\n0.90 0.56 0.79\nSe\n0.36 0.03 0.72\nSe\n0.64 0.97 0.28", + "slices": "V V Fe Se Se Se Se 0 6 - - o 0 6 o - o 0 3 o o o 0 1 - o o 0 1 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "Cmc2_1\nCa (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (2a) [Sn]1O[Sn][Ca]1.[Ca]\nO (4b) O1[Sn]2[Ca][Sn]1[Ca]2.[Ca]\nO (4b) [Ca][Sn]1O[Sn][Ca]1.[Ca]\nO (4b) [Ca][Sn]O[Ca].[Ca]\nCa (4b) [O][Ca][O].[O].[O].[O].[O]\nSn (4b) [O][Sn]([O])([O])[O].[O].[O]", + "composition": "Ca6O14Sn4", + "cif_symmetrized": "data_Ca3Sn2O7\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 19.93\n_cell_length_b 5.65\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Ca3Sn2O7\n_chemical_formula_sum 'Ca12 Sn8 O28'\n_cell_volume 651.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 8 0.19 0.24 0.2 1.0\n Ca Ca1 4 0.0 0.24 0.3 1.0\n Sn Sn2 8 0.1 0.25 0.75 1.0\n O O3 8 0.08 0.06 0.05 1.0\n O O4 8 0.12 0.44 0.45 1.0\n O O5 8 0.2 0.16 0.79 1.0\n O O6 4 0.0 0.35 0.71 1.0\n", + "cif_p1": "data_Ca3Sn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 5.65\n_cell_length_c 10.36\n_cell_angle_alpha 105.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Sn2O7\n_chemical_formula_sum 'Ca6 Sn4 O14'\n_cell_volume 325.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7 0.76 0.0 1.0\n Ca Ca1 1 0.2 0.24 0.0 1.0\n Ca Ca2 1 0.8 0.57 0.62 1.0\n Ca Ca3 1 0.3 0.43 0.38 1.0\n Ca Ca4 1 0.8 0.96 0.38 1.0\n Ca Ca5 1 0.3 0.04 0.62 1.0\n Sn Sn6 1 0.75 0.35 0.2 1.0\n Sn Sn7 1 0.25 0.65 0.8 1.0\n Sn Sn8 1 0.25 0.85 0.2 1.0\n Sn Sn9 1 0.75 0.15 0.8 1.0\n O O10 1 0.71 0.96 0.6 1.0\n O O11 1 0.21 0.04 0.4 1.0\n O O12 1 0.21 0.64 0.6 1.0\n O O13 1 0.71 0.36 0.4 1.0\n O O14 1 0.05 0.32 0.76 1.0\n O O15 1 0.55 0.68 0.24 1.0\n O O16 1 0.55 0.44 0.76 1.0\n O O17 1 0.05 0.56 0.24 1.0\n O O18 1 0.95 0.86 0.84 1.0\n O O19 1 0.45 0.14 0.16 1.0\n O O20 1 0.79 0.35 0.0 1.0\n O O21 1 0.29 0.65 0.0 1.0\n O O22 1 0.95 0.02 0.16 1.0\n O O23 1 0.45 0.98 0.84 1.0\n", + "zmatrix": "Ca\nCa 1 4.1\nCa 1 6.8 2 77\nCa 3 3.7 2 21 1 135\nCa 3 3.7 1 27 4 -123\nCa 4 3.7 3 69 2 126\nSn 4 3.2 5 54 1 51\nSn 6 3.4 3 57 4 -89\nSn 1 3.3 4 38 2 87\nSn 6 3.2 3 54 8 -95\nO 5 2.3 3 38 4 101\nO 6 2.3 4 38 7 -85\nO 8 2.1 4 18 11 82\nO 7 2.1 3 18 4 -52\nO 8 2.1 6 42 13 106\nO 9 2.1 7 17 5 -4\nO 8 2.1 10 17 3 4\nO 9 2.1 4 42 2 58\nO 3 2.6 11 76 17 -75\nO 7 2.1 2 35 4 60\nO 7 2.1 1 41 16 158\nO 9 2.1 2 41 1 42\nO 7 2.1 21 88 20 89\nO 8 2.1 11 44 19 62", + "mbid": "mb-log-kvrh-08989", + "atom_sequences": "Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn O O O O O O O O O O O O O O 5.78 5.65 10.36 105 90 90", + "crystal_text_llm": "5.8 5.6 10.4\n105 90 90\nCa\n0.70 0.76 0.00\nCa\n0.20 0.24 0.00\nCa\n0.80 0.57 0.62\nCa\n0.30 0.43 0.38\nCa\n0.80 0.96 0.38\nCa\n0.30 0.04 0.62\nSn\n0.75 0.35 0.20\nSn\n0.25 0.65 0.80\nSn\n0.25 0.85 0.20\nSn\n0.75 0.15 0.80\nO\n0.71 0.96 0.60\nO\n0.21 0.04 0.40\nO\n0.21 0.64 0.60\nO\n0.71 0.36 0.40\nO\n0.05 0.32 0.76\nO\n0.55 0.68 0.24\nO\n0.55 0.44 0.76\nO\n0.05 0.56 0.24\nO\n0.95 0.86 0.84\nO\n0.45 0.14 0.16\nO\n0.79 0.35 0.00\nO\n0.29 0.65 0.00\nO\n0.95 0.02 0.16\nO\n0.45 0.98 0.84", + "slices": "Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn O O O O O O O O O O O O O O 0 16 o o - 0 21 o o o 0 15 o o o 0 23 o o - 0 19 o + o 0 20 o o o 0 18 o o - 0 22 o + o 1 18 - - - 1 22 - o o 1 14 o o - 1 20 - o o 1 17 o o o 1 23 o - - 1 19 o o o 1 21 o o o 2 13 o o o 2 16 o o o 2 10 o o o 2 14 + o o 2 12 + o o 2 18 o o o 3 11 o o o 3 17 o o o 3 12 o o o 3 19 o o o 3 13 o o o 3 15 o o o 4 15 o o o 4 13 o + o 4 10 o o o 4 17 + o o 4 22 o + o 4 11 + + o 5 11 o o o 5 12 o - o 5 14 o o o 5 10 o - o 5 23 o - o 5 16 o o o 6 19 o o o 6 15 o o o 6 13 o o o 6 22 o o o 6 20 o o o 6 17 + o o 7 12 o o o 7 14 o o o 7 18 - o o 7 16 o o o 7 21 o o + 7 23 o o o 8 17 o o o 8 22 - + o 8 11 o + o 8 21 o o o 8 15 o o o 8 19 o + o 9 10 o - o 9 23 o - o 9 16 o o o 9 18 o - o 9 14 + o o 9 20 o o + " + }, + { + "local_env": "P-3m1\nNb (1a) [Te][Nb]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Te][Nb]1([Te])[Nb]2([Nb]1([Te]2)([Te])[Te])([Te])[Te]", + "composition": "NbTe2", + "cif_symmetrized": "data_NbTe2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural NbTe2\n_chemical_formula_sum 'Nb1 Te2'\n_cell_volume 84.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Te Te1 2 0.33 0.67 0.26 1.0\n", + "cif_p1": "data_NbTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.05\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTe2\n_chemical_formula_sum 'Nb1 Te2'\n_cell_volume 84.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.33 0.67 0.26 1.0\n Te Te2 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Nb\nTe 1 2.8\nTe 2 4.1 1 111", + "mbid": "mb-log-kvrh-08998", + "atom_sequences": "Nb Te Te", + "atom_sequences_plusplus": "Nb Te Te 3.69 3.69 7.19 90 90 120", + "crystal_text_llm": "3.7 3.7 7.2\n90 90 120\nNb\n0.00 0.00 0.00\nTe\n0.33 0.67 0.26\nTe\n0.67 0.33 0.74", + "slices": "Nb Te Te 0 1 - - o 0 1 o o o 0 1 o - o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "Pmn2_1\nO (2a) [H].[Fe]O[Fe].[Fe]\nH (2a) [OH]\nO (2a) [OH]\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2H2O4", + "cif_symmetrized": "data_FeHO2\n_symmetry_space_group_name_H-M Pmn2_1\n_cell_length_a 3.06\n_cell_length_b 4.48\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 31\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 69.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.72 0.01 1.0\n H H1 2 0.0 0.81 0.49 1.0\n O O2 2 0.0 0.51 0.66 1.0\n O O3 2 0.0 0.99 0.37 1.0\n", + "cif_p1": "data_FeHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 4.48\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 69.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.72 0.01 1.0\n Fe Fe1 1 0.5 0.28 0.51 1.0\n H H6 1 0.0 0.81 0.49 1.0\n H H7 1 0.5 0.19 0.99 1.0\n O O2 1 0.0 0.99 0.37 1.0\n O O3 1 0.5 0.01 0.87 1.0\n O O4 1 0.0 0.51 0.66 1.0\n O O5 1 0.5 0.49 0.16 1.0\n", + "zmatrix": "Fe\nFe 1 3.6\nH 1 2.5 2 53\nH 2 2.5 3 100 1 -170\nO 3 1.0 1 62 2 147\nO 4 1.0 2 62 3 147\nO 3 1.6 2 43 5 174\nO 2 2.0 1 27 3 -133", + "mbid": "mb-log-kvrh-09005", + "atom_sequences": "Fe Fe H H O O O O", + "atom_sequences_plusplus": "Fe Fe H H O O O O 3.06 4.48 5.04 90 90 90", + "crystal_text_llm": "3.1 4.5 5.0\n90 90 90\nFe\n0.00 0.72 0.01\nFe\n0.50 0.28 0.51\nH\n0.00 0.81 0.49\nH\n0.50 0.19 0.99\nO\n0.00 0.99 0.37\nO\n0.50 0.01 0.87\nO\n0.00 0.51 0.66\nO\n0.50 0.49 0.16", + "slices": "Fe Fe H H O O O O 0 7 - o o 0 7 o o o 0 5 - + - 0 5 o + - 0 6 o o - 0 4 o o o 1 4 o - o 1 4 + - o 1 6 o o o 1 6 + o o 1 5 o o o 1 7 o o o 2 4 o o o 2 6 o o o 3 5 o o o 3 7 o o + " + }, + { + "local_env": "Pmmn\nSr (2a) [O][Sr][O].[O].[O].[O].[O]\nO (2b) O1[Cu]2[Sr][Cu]1[Sr]2\nO (4e) [Cu]O[Cu][Cu][Sr]\nCu (4e) [O][Cu]([O])([O])[O]", + "composition": "Cu4O6Sr2", + "cif_symmetrized": "data_SrCu2O3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 4.1\n_cell_length_b 10.83\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 168.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 2 0.0 0.0 0.61 1.0\n Cu Cu1 4 0.0 0.34 0.9 1.0\n O O2 4 0.0 0.17 0.07 1.0\n O O3 2 0.0 0.5 0.73 1.0\n", + "cif_p1": "data_SrCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.83\n_cell_length_b 4.1\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 168.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.25 0.39 1.0\n Sr Sr1 1 0.75 0.75 0.61 1.0\n Cu Cu2 1 0.09 0.75 0.9 1.0\n Cu Cu3 1 0.41 0.75 0.9 1.0\n Cu Cu4 1 0.59 0.25 0.1 1.0\n Cu Cu5 1 0.91 0.25 0.1 1.0\n O O6 1 0.08 0.25 0.93 1.0\n O O7 1 0.25 0.75 0.73 1.0\n O O8 1 0.42 0.25 0.93 1.0\n O O9 1 0.58 0.75 0.07 1.0\n O O10 1 0.75 0.25 0.27 1.0\n O O11 1 0.92 0.75 0.07 1.0\n", + "zmatrix": "Sr\nSr 1 5.8\nCu 1 3.3 2 101\nCu 1 3.3 3 64 2 8\nCu 2 3.3 1 38 4 180\nCu 2 3.3 5 64 4 167\nO 3 2.1 1 56 4 -119\nO 4 1.9 3 20 1 47\nO 4 2.1 1 56 8 140\nO 5 2.1 2 56 4 74\nO 5 1.9 6 20 2 -47\nO 6 2.1 2 56 11 140", + "mbid": "mb-log-kvrh-09009", + "atom_sequences": "Sr Sr Cu Cu Cu Cu O O O O O O", + "atom_sequences_plusplus": "Sr Sr Cu Cu Cu Cu O O O O O O 10.83 4.1 3.8 90 90 90", + "crystal_text_llm": "10.8 4.1 3.8\n90 90 90\nSr\n0.25 0.25 0.39\nSr\n0.75 0.75 0.61\nCu\n0.09 0.75 0.90\nCu\n0.41 0.75 0.90\nCu\n0.59 0.25 0.10\nCu\n0.91 0.25 0.10\nO\n0.08 0.25 0.93\nO\n0.25 0.75 0.73\nO\n0.42 0.25 0.93\nO\n0.58 0.75 0.07\nO\n0.75 0.25 0.27\nO\n0.92 0.75 0.07", + "slices": "Sr Sr Cu Cu Cu Cu O O O O O O 0 6 o o - 0 6 o o o 0 7 o - o 0 7 o o o 0 8 o o - 0 8 o o o 1 9 o o o 1 9 o o + 1 10 o o o 1 10 o + o 1 11 o o o 1 11 o o + 2 6 o o o 2 6 o + o 2 11 - o + 2 7 o o o 3 7 o o o 3 8 o o o 3 8 o + o 3 9 o o + 4 9 o - o 4 9 o o o 4 8 o o - 4 10 o o o 5 10 o o o 5 11 o - o 5 11 o o o 5 6 + o - " + }, + { + "local_env": "R-3c\nIn (4c) [S][In]([S])[S].[S].[S].[S]\nS (6e) [In]S([In])([In])[In]", + "composition": "In4S6", + "cif_symmetrized": "data_In2S3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 6.66\n_cell_length_b 6.66\n_cell_length_c 17.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural In2S3\n_chemical_formula_sum 'In12 S18'\n_cell_volume 688.82\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 12 0.0 0.0 0.15 1.0\n S S1 18 0.0 0.3 0.25 1.0\n", + "cif_p1": "data_In2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1\n_cell_length_b 7.1\n_cell_length_c 7.1\n_cell_angle_alpha 55.92\n_cell_angle_beta 55.92\n_cell_angle_gamma 55.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2S3\n_chemical_formula_sum 'In4 S6'\n_cell_volume 229.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In6 1 0.85 0.85 0.85 1.0\n In In7 1 0.65 0.65 0.65 1.0\n In In8 1 0.15 0.15 0.15 1.0\n In In9 1 0.35 0.35 0.35 1.0\n S S0 1 0.05 0.75 0.45 1.0\n S S1 1 0.75 0.45 0.05 1.0\n S S2 1 0.45 0.05 0.75 1.0\n S S3 1 0.95 0.25 0.55 1.0\n S S4 1 0.55 0.95 0.25 1.0\n S S5 1 0.25 0.55 0.95 1.0\n", + "zmatrix": "In\nIn 1 3.7\nIn 2 9.0 1 180\nIn 3 3.7 2 0 1 -90\nS 4 2.6 2 65 3 -84\nS 4 2.6 5 103 2 -53\nS 4 2.6 6 103 5 -107\nS 2 2.6 7 53 6 -69\nS 2 2.6 5 53 6 69\nS 2 2.6 5 53 7 -69", + "mbid": "mb-log-kvrh-09010", + "atom_sequences": "In In In In S S S S S S", + "atom_sequences_plusplus": "In In In In S S S S S S 7.1 7.1 7.1 55 55 55", + "crystal_text_llm": "7.1 7.1 7.1\n55 55 55\nIn\n0.85 0.85 0.85\nIn\n0.65 0.65 0.65\nIn\n0.15 0.15 0.15\nIn\n0.35 0.35 0.35\nS\n0.05 0.75 0.45\nS\n0.75 0.45 0.05\nS\n0.45 0.05 0.75\nS\n0.95 0.25 0.55\nS\n0.55 0.95 0.25\nS\n0.25 0.55 0.95", + "slices": "In In In In S S S S S S 0 5 o o + 0 6 o + o 0 8 o o + 0 4 + o o 0 9 + o o 0 7 o + o 1 9 o o o 1 6 o + o 1 7 o o o 1 5 o o + 1 8 o o o 1 4 + o o 2 4 o - o 2 5 - o o 2 7 - o o 2 6 o o - 2 8 o - o 2 9 o o - 3 7 - o o 3 6 o o o 3 9 o o - 3 4 o o o 3 8 o - o 3 5 o o o " + }, + { + "local_env": "R32\nO (3d) [Si]O[Si]\nSi (3e) [O][Si]([O])([O])[O]\nO (3e) [Si]O[Si]", + "composition": "O6Si3", + "cif_symmetrized": "data_SiO2\n_symmetry_space_group_name_H-M R32\n_cell_length_a 8.01\n_cell_length_b 8.01\n_cell_length_c 7.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 155\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si9 O18'\n_cell_volume 439.86\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 'y, x, -z'\n 5 'x-y, -y, -z'\n 6 '-x, -x+y, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 'y+2/3, x+1/3, -z+1/3'\n 11 'x-y+2/3, -y+1/3, -z+1/3'\n 12 '-x+2/3, -x+y+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 'y+1/3, x+2/3, -z+2/3'\n 17 'x-y+1/3, -y+2/3, -z+2/3'\n 18 '-x+1/3, -x+y+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 9 0.0 0.22 0.5 1.0\n O O1 9 0.0 0.33 0.0 1.0\n O O2 9 0.0 0.81 0.5 1.0\n", + "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 97.58\n_cell_angle_beta 97.58\n_cell_angle_gamma 97.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 146.62\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si2 1 0.72 0.28 0.5 1.0\n Si Si7 1 0.5 0.72 0.28 1.0\n Si Si8 1 0.28 0.5 0.72 1.0\n O O0 1 0.31 0.69 0.5 1.0\n O O1 1 0.5 0.31 0.69 1.0\n O O3 1 0.69 0.5 0.31 1.0\n O O4 1 1.0 0.33 0.67 1.0\n O O5 1 0.67 1.0 0.33 1.0\n O O6 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Si\nSi 1 3.0\nSi 1 3.0 2 60\nO 2 1.6 3 24 1 -180\nO 1 1.6 3 24 4 -180\nO 2 1.6 1 24 4 180\nO 1 1.6 5 110 6 120\nO 2 1.6 6 110 4 120\nO 2 1.6 8 109 4 120", + "mbid": "mb-log-kvrh-09029", + "atom_sequences": "Si Si Si O O O O O O", + "atom_sequences_plusplus": "Si Si Si O O O O O O 5.32 5.32 5.32 97 97 97", + "crystal_text_llm": "5.3 5.3 5.3\n97 97 97\nSi\n0.72 0.28 0.50\nSi\n0.50 0.72 0.28\nSi\n0.28 0.50 0.72\nO\n0.31 0.69 0.50\nO\n0.50 0.31 0.69\nO\n0.69 0.50 0.31\nO\n1.00 0.33 0.67\nO\n0.67 1.00 0.33\nO\n0.33 0.67 0.00", + "slices": "Si Si Si O O O O O O 0 7 o - o 0 5 o o o 0 4 o o o 0 6 o o o 1 8 o o o 1 3 o o o 1 5 o o o 1 7 o o o 2 6 - o o 2 3 o o o 2 4 o o o 2 8 o o + " + }, + { + "local_env": "P6_3/mmc\nNi (2c) [Ni]1234[Ni]567[Ni]82[Ni]29[Ni]%10%111[Ni]1%1246[Ni]467[Ni]89[Ni]7%126[Ni]2%101[Ni]1%11[Ni]35[Ni]471", + "composition": "Ni2", + "cif_symmetrized": "data_Ni\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni2\n_cell_volume 21.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni2\n_cell_volume 21.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33 0.67 0.25 1.0\n Ni Ni1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Ni\nNi 1 2.5", + "mbid": "mb-log-kvrh-09037", + "atom_sequences": "Ni Ni", + "atom_sequences_plusplus": "Ni Ni 2.47 2.47 4.07 90 90 120", + "crystal_text_llm": "2.5 2.5 4.1\n90 90 120\nNi\n0.33 0.67 0.25\nNi\n0.67 0.33 0.75", + "slices": "Ni Ni 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "C2/m\nO (1c) [As]O[As]\nNi (2g) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[As].[Ni]\nAs (2i) [O][As]([O])[O].[O]\nO (4j) [Ni]O[As].[Ni]", + "composition": "As2Ni2O7", + "cif_symmetrized": "data_Ni2As2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.44\n_cell_length_b 8.69\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ni2As2O7\n_chemical_formula_sum 'Ni4 As4 O14'\n_cell_volume 264.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 4 0.0 0.31 0.0 1.0\n As As1 4 0.24 0.0 0.4 1.0\n O O2 8 0.24 0.17 0.21 1.0\n O O3 4 0.09 0.5 0.27 1.0\n O O4 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Ni2As2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 106.85\n_cell_angle_beta 96.84\n_cell_angle_gamma 96.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2As2O7\n_chemical_formula_sum 'Ni2 As2 O7'\n_cell_volume 132.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni7 1 0.5 0.69 0.31 1.0\n Ni Ni8 1 0.5 0.31 0.69 1.0\n As As9 1 0.1 0.76 0.76 1.0\n As As10 1 0.9 0.24 0.24 1.0\n O O0 1 0.29 0.93 0.59 1.0\n O O1 1 0.71 0.41 0.07 1.0\n O O2 1 0.71 0.07 0.41 1.0\n O O3 1 0.29 0.59 0.93 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.23 0.41 0.41 1.0\n O O6 1 0.77 0.59 0.59 1.0\n", + "zmatrix": "Ni\nNi 1 3.3\nAs 2 3.2 1 60\nAs 1 3.2 2 60 3 -180\nO 3 1.7 1 38 2 149\nO 4 1.7 1 38 2 149\nO 4 1.7 2 38 6 -130\nO 3 1.7 2 38 5 -130\nO 7 3.8 6 67 2 76\nO 2 2.1 1 39 3 62\nO 2 2.1 1 39 4 62", + "mbid": "mb-log-kvrh-09042", + "atom_sequences": "Ni Ni As As O O O O O O O", + "atom_sequences_plusplus": "Ni Ni As As O O O O O O O 4.83 5.41 5.41 106 96 96", + "crystal_text_llm": "4.8 5.4 5.4\n106 96 96\nNi\n0.50 0.69 0.31\nNi\n0.50 0.31 0.69\nAs\n0.10 0.76 0.76\nAs\n0.90 0.24 0.24\nO\n0.29 0.93 0.59\nO\n0.71 0.41 0.07\nO\n0.71 0.07 0.41\nO\n0.29 0.59 0.93\nO\n0.00 0.00 0.00\nO\n0.23 0.41 0.41\nO\n0.77 0.59 0.59", + "slices": "Ni Ni As As O O O O O O O 0 7 o o - 0 9 o o o 0 4 o o o 0 5 o o o 0 10 o o o 0 6 o + o 1 4 o - o 1 9 o o o 1 7 o o o 1 6 o o o 1 10 o o o 1 5 o o + 2 10 - o o 2 8 o + + 2 7 o o o 2 4 o o o 3 6 o o o 3 5 o o o 3 8 + o o 3 9 + o o " + }, + { + "local_env": "P-3m1\nIr (1a) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Ir][Te][Ir].[Te].[Te].[Te].[Ir]", + "composition": "IrTe2", + "cif_symmetrized": "data_Te2Ir\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te2 Ir1'\n_cell_volume 76.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 2 0.33 0.67 0.75 1.0\n Ir Ir1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te2 Ir1'\n_cell_volume 76.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.67 0.33 0.25 1.0\n Te Te1 1 0.33 0.67 0.75 1.0\n Ir Ir2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 3.6\nIr 1 2.7 2 97", + "mbid": "mb-log-kvrh-09055", + "atom_sequences": "Te Te Ir", + "atom_sequences_plusplus": "Te Te Ir 3.99 3.99 5.54 90 90 120", + "crystal_text_llm": "4.0 4.0 5.5\n90 90 120\nTe\n0.67 0.33 0.25\nTe\n0.33 0.67 0.75\nIr\n0.00 0.00 0.00", + "slices": "Te Te Ir 0 2 o o o 0 2 + o o 0 2 + + o 1 2 o + + 1 2 o o + 1 2 + + + " + }, + { + "local_env": "P2_1/m\nTl (2e) [O].[O].[O].[O].[Cu].[Tl]\nCu (2e) [O][Cu]([O])([O])[O]\nO (4f) [Cu]O[Cu]", + "composition": "Cu2O4Tl2", + "cif_symmetrized": "data_TlCuO2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 5.68\n_cell_length_b 5.49\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural TlCuO2\n_chemical_formula_sum 'Tl2 Cu2 O4'\n_cell_volume 160.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.3 0.25 0.14 1.0\n Cu Cu1 2 0.01 0.75 0.51 1.0\n O O2 4 0.0 0.5 0.71 1.0\n", + "cif_p1": "data_TlCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.68\n_cell_length_c 5.86\n_cell_angle_alpha 118.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuO2\n_chemical_formula_sum 'Tl2 Cu2 O4'\n_cell_volume 160.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.25 0.7 0.86 1.0\n Tl Tl1 1 0.75 0.3 0.14 1.0\n Cu Cu2 1 0.75 0.99 0.49 1.0\n Cu Cu3 1 0.25 0.01 0.51 1.0\n O O4 1 0.5 1.0 0.29 1.0\n O O5 1 0.5 0.0 0.71 1.0\n O O6 1 0.0 0.0 0.71 1.0\n O O7 1 1.0 1.0 0.29 1.0\n", + "zmatrix": "Tl\nTl 1 4.6\nCu 2 3.4 1 62\nCu 1 3.4 2 62 3 180\nO 3 1.9 2 89 1 -90\nO 4 1.9 1 89 2 90\nO 4 1.9 6 95 1 -89\nO 3 1.9 5 95 2 89", + "mbid": "mb-log-kvrh-09063", + "atom_sequences": "Tl Tl Cu Cu O O O O", + "atom_sequences_plusplus": "Tl Tl Cu Cu O O O O 5.49 5.68 5.86 118 90 90", + "crystal_text_llm": "5.5 5.7 5.9\n118 90 90\nTl\n0.25 0.70 0.86\nTl\n0.75 0.30 0.14\nCu\n0.75 0.99 0.49\nCu\n0.25 0.01 0.51\nO\n0.50 1.00 0.29\nO\n0.50 0.00 0.71\nO\n0.00 0.00 0.71\nO\n1.00 1.00 0.29", + "slices": "Tl Tl Cu Cu O O O O 0 6 o + o 0 7 - o + 0 5 o + o 0 4 o o + 1 5 o o - 1 4 o - o 1 6 + o - 1 7 o - o 2 4 o o o 2 5 o + o 2 7 o o o 2 6 + + o 3 7 - - o 3 6 o o o 3 4 o - o 3 5 o o o " + }, + { + "local_env": "P2/m\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (1c) [Fe][Mn](O[Mn]([Fe])[Fe])[Fe]\nMn (1e) [O][Mn]([O])([O])([O])([O])[O]\nO (1h) O1[Fe]2[Mn]3[Mn]2[Mn]2[Fe]1[Mn]32\nO (2m) [Mn]1[Mn]2[Mn]1[Mn]2.[Fe]O[Fe]\nMn (2m) [O][Mn]([O])([O])([O])([O])[O]\nO (2n) [Fe]O[Mn]1[Mn]2[Mn@]31[Mn]2[Mn]3\nFe (2n) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2Mn4O6", + "cif_symmetrized": "data_Mn2FeO3\n_symmetry_space_group_name_H-M P2/m\n_cell_length_a 5.52\n_cell_length_b 3.19\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.18\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 10\n_chemical_formula_structural Mn2FeO3\n_chemical_formula_sum 'Mn4 Fe2 O6'\n_cell_volume 135.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.33 0.0 0.66 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Fe Fe3 2 0.17 0.5 0.33 1.0\n O O4 2 0.16 0.5 0.83 1.0\n O O5 2 0.33 0.0 0.17 1.0\n O O6 1 0.0 0.0 0.5 1.0\n O O7 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 5.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.18\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2FeO3\n_chemical_formula_sum 'Mn4 Fe2 O6'\n_cell_volume 135.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.33 0.66 1.0\n Mn Mn1 1 0.0 0.67 0.34 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n Fe Fe4 1 0.5 0.83 0.67 1.0\n Fe Fe5 1 0.5 0.17 0.33 1.0\n O O6 1 0.0 0.67 0.83 1.0\n O O7 1 0.5 0.16 0.83 1.0\n O O8 1 0.5 0.84 0.17 1.0\n O O9 1 0.5 0.5 0.5 1.0\n O O10 1 0.0 0.0 0.5 1.0\n O O11 1 0.0 0.33 0.17 1.0\n", + "zmatrix": "Mn\nMn 1 3.2\nMn 2 3.2 1 119\nMn 3 3.2 2 90 1 54\nFe 2 3.1 1 61 3 -110\nFe 1 3.1 3 30 4 59\nO 5 2.2 1 45 2 123\nO 1 2.2 7 91 6 90\nO 2 2.2 3 45 5 55\nO 6 2.2 5 0 1 106\nO 1 2.2 6 46 8 -90\nO 6 2.2 2 45 4 -1", + "mbid": "mb-log-kvrh-09088", + "atom_sequences": "Mn Mn Mn Mn Fe Fe O O O O O O", + "atom_sequences_plusplus": "Mn Mn Mn Mn Fe Fe O O O O O O 3.19 5.52 7.71 90 90 90", + "crystal_text_llm": "3.2 5.5 7.7\n90 90 90\nMn\n0.00 0.33 0.66\nMn\n0.00 0.67 0.34\nMn\n0.50 0.50 0.00\nMn\n0.00 0.00 0.00\nFe\n0.50 0.83 0.67\nFe\n0.50 0.17 0.33\nO\n0.00 0.67 0.83\nO\n0.50 0.16 0.83\nO\n0.50 0.84 0.17\nO\n0.50 0.50 0.50\nO\n0.00 0.00 0.50\nO\n0.00 0.33 0.17", + "slices": "Mn Mn Mn Mn Fe Fe O O O O O O 0 7 - o o 0 7 o o o 0 9 - o o 0 9 o o o 0 10 o o o 0 6 o o o 1 9 - o o 1 9 o o o 1 8 - o o 1 8 o o o 1 11 o o o 1 10 o + o 2 11 o o o 2 11 + o o 2 6 o o - 2 6 + o - 2 7 o o - 2 8 o o o 3 8 - - o 3 8 o - o 3 7 - o - 3 7 o o - 3 6 o - - 3 11 o o o 4 6 o o o 4 6 + o o 4 10 o + o 4 10 + + o 4 9 o o o 4 7 o + o 5 10 o o o 5 10 + o o 5 11 o o o 5 11 + o o 5 8 o - o 5 9 o o o " + }, + { + "local_env": "P2_13\nSi (4a) [Si]12[Rh]3456[Rh@@]71[Si]1[Rh]89%10%11[Si]4[Rh]4%1269[Rh]6923[Si]2584[Rh]349([Si]7[Rh]1%1023[Si]%114)[Si]%126\nRh (4a) [Si]1[Rh@]23[Si]4[Rh@]56[Si]7[Rh@]81[Rh@@]19[Si@@]%108[Rh@]82[Si@]23[Rh]347%10[Si@]18[Rh@]52[Si@@]693", + "composition": "Rh4Si4", + "cif_symmetrized": "data_SiRh\n_symmetry_space_group_name_H-M P2_13\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 198\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 105.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+1/2, -y, z+1/2'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z+1/2, -x+1/2, -y'\n 7 '-z, x+1/2, -y+1/2'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y, z+1/2, -x+1/2'\n 11 '-y+1/2, -z, x+1/2'\n 12 'y+1/2, -z+1/2, -x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 4 0.16 0.34 0.66 1.0\n Rh Rh1 4 0.15 0.15 0.15 1.0\n", + "cif_p1": "data_SiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 105.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.34 0.66 1.0\n Si Si1 1 0.34 0.66 0.16 1.0\n Si Si2 1 0.66 0.16 0.34 1.0\n Si Si3 1 0.84 0.84 0.84 1.0\n Rh Rh4 1 0.85 0.65 0.35 1.0\n Rh Rh5 1 0.65 0.35 0.85 1.0\n Rh Rh6 1 0.35 0.85 0.65 1.0\n Rh Rh7 1 0.15 0.15 0.15 1.0\n", + "zmatrix": "Si\nSi 1 2.9\nSi 2 2.9 1 60\nSi 1 4.1 2 69 3 77\nRh 3 2.5 4 35 2 59\nRh 4 2.5 1 35 3 -59\nRh 2 2.5 4 35 1 59\nRh 1 2.6 2 55 3 -66", + "mbid": "mb-log-kvrh-09090", + "atom_sequences": "Si Si Si Si Rh Rh Rh Rh", + "atom_sequences_plusplus": "Si Si Si Si Rh Rh Rh Rh 4.73 4.73 4.73 90 90 90", + "crystal_text_llm": "4.7 4.7 4.7\n90 90 90\nSi\n0.16 0.34 0.66\nSi\n0.34 0.66 0.16\nSi\n0.66 0.16 0.34\nSi\n0.84 0.84 0.84\nRh\n0.85 0.65 0.35\nRh\n0.65 0.35 0.85\nRh\n0.35 0.85 0.65\nRh\n0.15 0.15 0.15", + "slices": "Si Si Si Si Rh Rh Rh Rh 0 7 o o o 0 7 o o + 0 2 - o o 0 2 o o o 0 3 - - o 0 3 - o o 0 4 - o o 0 5 - o o 0 5 o o o 0 6 o - o 0 6 o o o 0 1 o o o 0 1 o o + 1 7 o o o 1 7 o + o 1 4 - o o 1 4 o o o 1 3 - o - 1 3 o o - 1 5 o o - 1 2 o o o 1 2 o + o 1 6 o o - 1 6 o o o 2 7 o o o 2 7 + o o 2 6 o - o 2 5 o o - 2 5 o o o 2 3 o - - 2 3 o - o 2 4 o - o 2 4 o o o 3 5 o o o 3 5 o + o 3 6 o o o 3 6 + o o 3 4 o o o 3 4 o o + 3 7 + + + 4 5 o o - 4 5 o o o 4 6 o o o 4 6 + o o 4 7 + o o 4 7 + + o 5 6 o - o 5 6 o o o 5 7 o o + 5 7 + o + 6 7 o + o 6 7 o + + " + }, + { + "local_env": "C2/m\nO (1a) [V]O[V]\nZn (2h) [O][Zn]([O])([O])[O].[O].[O]\nV (2i) [O][V]([O])([O])[O]\nO (2i) [V]O[Zn].[Zn]\nO (4j) [V]O[Zn]", + "composition": "O7V2Zn2", + "cif_symmetrized": "data_V2Zn2O7\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 7.0\n_cell_length_b 8.52\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural V2Zn2O7\n_chemical_formula_sum 'V4 Zn4 O14'\n_cell_volume 288.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.22 0.0 0.9 1.0\n Zn Zn1 4 0.0 0.32 0.5 1.0\n O O2 8 0.21 0.17 0.71 1.0\n O O3 4 0.08 0.5 0.78 1.0\n O O4 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_V2Zn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 101.14\n_cell_angle_beta 101.47\n_cell_angle_gamma 101.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Zn2O7\n_chemical_formula_sum 'V2 Zn2 O7'\n_cell_volume 144.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V7 1 0.9 0.22 0.22 1.0\n V V8 1 0.1 0.78 0.78 1.0\n Zn Zn9 1 0.5 0.32 0.68 1.0\n Zn Zn10 1 0.5 0.68 0.32 1.0\n O O0 1 0.22 0.42 0.42 1.0\n O O1 1 0.78 0.58 0.58 1.0\n O O2 1 0.29 0.95 0.62 1.0\n O O3 1 0.71 0.38 0.05 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.71 0.05 0.38 1.0\n O O6 1 0.29 0.62 0.95 1.0\n", + "zmatrix": "V\nV 1 6.5\nZn 2 3.6 1 26\nZn 3 3.1 2 64 1 0\nO 3 2.1 4 40 2 58\nO 4 2.1 3 40 5 -180\nO 2 1.7 4 41 5 -167\nO 1 1.7 4 41 6 -167\nO 5 2.8 8 71 3 -111\nO 1 1.7 3 41 8 -127\nO 2 1.7 3 41 7 -127", + "mbid": "mb-log-kvrh-09099", + "atom_sequences": "V V Zn Zn O O O O O O O", + "atom_sequences_plusplus": "V V Zn Zn O O O O O O O 5.1 5.51 5.51 101 101 101", + "crystal_text_llm": "5.1 5.5 5.5\n101 101 101\nV\n0.90 0.22 0.22\nV\n0.10 0.78 0.78\nZn\n0.50 0.32 0.68\nZn\n0.50 0.68 0.32\nO\n0.22 0.42 0.42\nO\n0.78 0.58 0.58\nO\n0.29 0.95 0.62\nO\n0.71 0.38 0.05\nO\n0.00 0.00 0.00\nO\n0.71 0.05 0.38\nO\n0.29 0.62 0.95", + "slices": "V V Zn Zn O O O O O O O 0 9 o o o 0 7 o o o 0 8 + o o 0 4 + o o 1 5 - o o 1 8 o + + 1 10 o o o 1 6 o o o 2 6 o - o 2 4 o o o 2 5 o o o 2 7 o o + 3 10 o o - 3 4 o o o 3 5 o o o 3 9 o + o " + }, + { + "local_env": "P6_3/mmc\nMn (2a) [Mn]1234[Mn]56789[Ni]%10%111[Ge@]12[Ni@]23[Ge@]37[Ni@]74[Ge@]8%10[Ni]486[Mn]6%10%12%139[Ni]53([Ge@]2%12[Ni@]1%10[Ge@@]%1146)[Ge@]78%13\nGe (2c) [Ni]12[Mn@]34[Mn@]56[Ni]783[Mn@]32[Ni]29%10[Mn@]%111[Ni]145[Mn@]2%11[Ni@@]6([Mn@@]739)[Ge@@]8%101\nNi (2d) [Mn]1[Ge@@]23[Mn]4[Ge@]56[Mn]781[Ni]1935[Ge@@]37[Mn@@]46[Ge@]49[Mn@@]52[Ge@@]81[Mn@@]345", + "composition": "Ge2Mn2Ni2", + "cif_symmetrized": "data_MnNiGe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural MnNiGe\n_chemical_formula_sum 'Mn2 Ni2 Ge2'\n_cell_volume 76.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Ni Ni1 2 0.33 0.67 0.75 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_MnNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiGe\n_chemical_formula_sum 'Mn2 Ni2 Ge2'\n_cell_volume 76.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.33 0.67 0.75 1.0\n Ni Ni3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Mn\nMn 1 2.6\nNi 1 2.7 2 119\nNi 1 2.7 2 61 3 -60\nGe 3 2.4 4 48 1 90\nGe 4 2.4 3 48 1 90", + "mbid": "mb-log-kvrh-09103", + "atom_sequences": "Mn Mn Ni Ni Ge Ge", + "atom_sequences_plusplus": "Mn Mn Ni Ni Ge Ge 4.09 4.09 5.29 90 90 120", + "crystal_text_llm": "4.1 4.1 5.3\n90 90 119\nMn\n0.00 0.00 0.50\nMn\n0.00 0.00 0.00\nNi\n0.33 0.67 0.75\nNi\n0.67 0.33 0.25\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", + "slices": "Mn Mn Ni Ni Ge Ge 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o o 0 1 o o + 1 2 - - - 1 2 o - - 1 2 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 3 - o o 1 3 - - o 1 3 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o o + 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "Pmma\nAg (2a) [O][Ag]([O])([O])[O].[O].[O]\nO (2b) O1[Ag]2[Cd][Ag]1[Cd]2.[Cd].[Cd]\nO (2e) [Cd]1[Ag][Cd][Ag]1.[Ag]O[Ag]\nCd (2f) [O][Cd]([O])([O])([O])([O])[O]", + "composition": "Ag2Cd2O4", + "cif_symmetrized": "data_CdAgO2\n_symmetry_space_group_name_H-M Pmma\n_cell_length_a 6.9\n_cell_length_b 4.54\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 51\n_chemical_formula_structural CdAgO2\n_chemical_formula_sum 'Cd2 Ag2 O4'\n_cell_volume 108.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z'\n 4 'x+1/2, y, -z'\n 5 'x+1/2, -y, -z'\n 6 '-x+1/2, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 2 0.25 0.5 0.51 1.0\n Ag Ag1 2 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.0 1.0\n O O3 2 0.25 0.0 0.37 1.0\n", + "cif_p1": "data_CdAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 4.54\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAgO2\n_chemical_formula_sum 'Cd2 Ag2 O4'\n_cell_volume 108.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.51 0.5 0.75 1.0\n Cd Cd1 1 0.49 0.5 0.25 1.0\n Ag Ag2 1 0.0 0.0 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n O O4 1 0.63 0.0 0.25 1.0\n O O5 1 0.37 0.0 0.75 1.0\n O O6 1 0.0 0.5 0.0 1.0\n O O7 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Cd\nCd 1 3.5\nAg 2 3.3 1 59\nAg 2 3.3 3 63 1 179\nO 2 2.3 3 56 4 -66\nO 3 2.1 1 43 5 99\nO 4 2.3 2 47 5 -169\nO 3 2.3 2 47 1 56", + "mbid": "mb-log-kvrh-09107", + "atom_sequences": "Cd Cd Ag Ag O O O O", + "atom_sequences_plusplus": "Cd Cd Ag Ag O O O O 3.48 4.54 6.9 90 90 90", + "crystal_text_llm": "3.5 4.5 6.9\n90 90 90\nCd\n0.51 0.50 0.75\nCd\n0.49 0.50 0.25\nAg\n0.00 0.00 0.50\nAg\n0.00 0.00 0.00\nO\n0.63 0.00 0.25\nO\n0.37 0.00 0.75\nO\n0.00 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Cd Cd Ag Ag O O O O 0 5 o o o 0 5 o + o 0 7 o o o 0 7 + o o 0 6 o o + 0 6 + o + 1 6 o o o 1 6 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 o + o 2 4 - o o 2 7 o - o 2 7 o o o 2 5 o o o 3 4 - o o 3 6 o - o 3 6 o o o 3 5 o o - " + }, + { + "local_env": "Cmmm\nV (1a) [O][V]([O])([O])([O])([O])[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2g) [Ti]O[V].[Ti]\nO (2j) [V]O[V].[Ti]", + "composition": "O4TiV", + "cif_symmetrized": "data_TiVO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.46\n_cell_length_b 6.5\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural TiVO4\n_chemical_formula_sum 'Ti2 V2 O8'\n_cell_volume 126.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.5 1.0\n V V1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.2 0.5 1.0\n O O3 4 0.2 0.5 0.0 1.0\n", + "cif_p1": "data_TiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.32\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVO4\n_chemical_formula_sum 'Ti1 V1 O4'\n_cell_volume 63.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.3 0.3 1.0\n O O3 1 0.5 0.8 0.2 1.0\n O O4 1 0.5 0.2 0.8 1.0\n O O5 1 0.0 0.7 0.7 1.0\n", + "zmatrix": "Ti\nV 1 3.6\nO 2 1.9 1 25\nO 1 2.0 3 90 2 90\nO 1 2.0 3 90 4 -180\nO 1 2.0 3 81 4 90", + "mbid": "mb-log-kvrh-09121", + "atom_sequences": "Ti V O O O O", + "atom_sequences_plusplus": "Ti V O O O O 3.0 4.58 4.58 90 90 90", + "crystal_text_llm": "3.0 4.6 4.6\n90 90 90\nTi\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.00 0.30 0.30\nO\n0.50 0.80 0.20\nO\n0.50 0.20 0.80\nO\n0.00 0.70 0.70", + "slices": "Ti V O O O O 0 2 o o o 0 2 + o o 0 5 o o o 0 5 + o o 0 4 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 4 - o - 1 4 o o - 1 5 o - - 1 2 o o o " + }, + { + "local_env": "I4_1/amd\nCe (2a) [O][Ce]([O])([O])([O])([O])[O].[O].[O]\nSi (2b) [O][Si]([O])([O])[O]\nO (8h) [O][Si]", + "composition": "Ce2O8Si2", + "cif_symmetrized": "data_CeSiO4\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 7.05\n_cell_length_b 7.05\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural CeSiO4\n_chemical_formula_sum 'Ce4 Si4 O16'\n_cell_volume 312.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 4 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.5 1.0\n O O2 16 0.0 0.18 0.33 1.0\n", + "cif_p1": "data_CeSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 106.48\n_cell_angle_beta 106.48\n_cell_angle_gamma 115.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSiO4\n_chemical_formula_sum 'Ce2 Si2 O8'\n_cell_volume 156.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce10 1 0.12 0.88 0.25 1.0\n Ce Ce11 1 0.88 0.12 0.75 1.0\n Si Si8 1 0.62 0.38 0.25 1.0\n Si Si9 1 0.38 0.62 0.75 1.0\n O O0 1 0.79 0.37 0.07 1.0\n O O1 1 0.72 0.79 0.93 1.0\n O O2 1 0.37 0.79 0.57 1.0\n O O3 1 0.79 0.72 0.43 1.0\n O O4 1 0.28 0.21 0.07 1.0\n O O5 1 0.21 0.63 0.93 1.0\n O O6 1 0.21 0.28 0.57 1.0\n O O7 1 0.63 0.21 0.43 1.0\n", + "zmatrix": "Ce\nCe 1 8.0\nSi 2 3.9 1 28\nSi 1 3.9 3 50 2 0\nO 3 1.6 2 105 4 165\nO 4 1.6 3 75 2 60\nO 4 1.6 1 16 6 0\nO 3 1.6 5 100 6 34\nO 3 1.6 8 115 5 -123\nO 4 1.6 7 115 6 123\nO 4 1.6 10 100 6 123\nO 3 1.6 2 16 9 0", + "mbid": "mb-log-kvrh-09134", + "atom_sequences": "Ce Ce Si Si O O O O O O O O", + "atom_sequences_plusplus": "Ce Ce Si Si O O O O O O O O 5.89 5.89 5.89 106 106 115", + "crystal_text_llm": "5.9 5.9 5.9\n106 106 115\nCe\n0.12 0.88 0.25\nCe\n0.88 0.12 0.75\nSi\n0.62 0.38 0.25\nSi\n0.38 0.62 0.75\nO\n0.79 0.37 0.07\nO\n0.72 0.79 0.93\nO\n0.37 0.79 0.57\nO\n0.79 0.72 0.43\nO\n0.28 0.21 0.07\nO\n0.21 0.63 0.93\nO\n0.21 0.28 0.57\nO\n0.63 0.21 0.43", + "slices": "Ce Ce Si Si O O O O O O O O 0 5 - o - 0 7 - o o 0 4 - o o 0 8 o + o 0 10 o + o 0 9 o o - 0 6 o o o 0 11 o + o 1 6 o - o 1 11 o o o 1 4 o o + 1 7 o - o 1 5 o - o 1 10 + o o 1 9 + o o 1 8 + o + 2 8 o o o 2 7 o o o 2 4 o o o 2 11 o o o 3 6 o o o 3 9 o o o 3 10 o o o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nRb (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Rb]\nPb (1b) F[Pb](F)(F)F.[F].[F]\nF (3c) F[Pb].[Pb]", + "composition": "F3PbRb", + "cif_symmetrized": "data_RbPbF3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbPbF3\n_chemical_formula_sum 'Rb1 Pb1 F3'\n_cell_volume 114.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n F F2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbPbF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPbF3\n_chemical_formula_sum 'Rb1 Pb1 F3'\n_cell_volume 114.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb3 1 0.0 0.0 0.0 1.0\n Pb Pb4 1 0.5 0.5 0.5 1.0\n F F0 1 0.0 0.5 0.5 1.0\n F F1 1 0.5 0.0 0.5 1.0\n F F2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Rb\nPb 1 4.2\nF 2 2.4 1 55\nF 2 2.4 1 55 3 120\nF 2 2.4 3 90 4 90", + "mbid": "mb-log-kvrh-09136", + "atom_sequences": "Rb Pb F F F", + "atom_sequences_plusplus": "Rb Pb F F F 4.86 4.86 4.86 90 90 90", + "crystal_text_llm": "4.9 4.9 4.9\n90 90 90\nRb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", + "slices": "Rb Pb F F F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P4/mmm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O].[O].[O]\nO (1c) [La]1O[Nb]234O[La]O[Nb]5(O1)(O4)O[La](O2)(O3)O5.[La]\nO (2h) O=[Nb]\nNb (2h) [O][Nb]([O])([O])([O])([O])[O]\nO (4i) O1[La]2O[Nb]31O[La]1O[Nb](O2)(O3)O1", + "composition": "CsLaNb2O7", + "cif_symmetrized": "data_CsLaNb2O7\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CsLaNb2O7\n_chemical_formula_sum 'Cs1 La1 Nb2 O7'\n_cell_volume 179.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.5 1.0\n La La1 1 0.0 0.0 0.0 1.0\n Nb Nb2 2 0.5 0.5 0.2 1.0\n O O3 4 0.0 0.5 0.16 1.0\n O O4 2 0.5 0.5 0.36 1.0\n O O5 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_CsLaNb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaNb2O7\n_chemical_formula_sum 'Cs1 La1 Nb2 O7'\n_cell_volume 179.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs9 1 0.0 0.0 0.5 1.0\n La La4 1 0.0 0.0 1.0 1.0\n Nb Nb7 1 0.5 0.5 0.2 1.0\n Nb Nb10 1 0.5 0.5 0.8 1.0\n O O0 1 0.5 0.5 0.64 1.0\n O O1 1 0.0 0.5 0.16 1.0\n O O2 1 0.5 0.0 0.16 1.0\n O O3 1 0.0 0.5 0.84 1.0\n O O5 1 0.5 0.0 0.84 1.0\n O O6 1 0.5 0.5 0.36 1.0\n O O8 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Cs\nLa 1 5.7\nNb 1 4.5 2 141\nNb 2 3.6 1 51 3 0\nO 4 1.8 1 39 2 180\nO 3 2.0 1 74 5 -134\nO 3 2.0 6 87 1 75\nO 4 2.0 2 48 5 68\nO 4 2.0 2 48 8 -137\nO 3 1.8 6 102 7 -102\nO 4 2.3 8 78 9 -78", + "mbid": "mb-log-kvrh-09137", + "atom_sequences": "Cs La Nb Nb O O O O O O O", + "atom_sequences_plusplus": "Cs La Nb Nb O O O O O O O 3.95 3.95 11.5 90 90 90", + "crystal_text_llm": "4.0 4.0 11.5\n90 90 90\nCs\n0.00 0.00 0.50\nLa\n0.00 0.00 1.00\nNb\n0.50 0.50 0.20\nNb\n0.50 0.50 0.80\nO\n0.50 0.50 0.64\nO\n0.00 0.50 0.16\nO\n0.50 0.00 0.16\nO\n0.00 0.50 0.84\nO\n0.50 0.00 0.84\nO\n0.50 0.50 0.36\nO\n0.50 0.50 1.00", + "slices": "Cs La Nb Nb O O O O O O O 0 9 - - o 0 9 - o o 0 9 o - o 0 9 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 1 10 - - o 1 10 - o o 1 10 o - o 1 10 o o o 1 8 - o o 1 8 o o o 1 6 - o + 1 6 o o + 1 7 o - o 1 7 o o o 1 5 o - + 1 5 o o + 2 5 o o o 2 5 + o o 2 6 o o o 2 6 o + o 2 10 o o - 2 9 o o o 3 7 o o o 3 7 + o o 3 8 o o o 3 8 o + o 3 4 o o o 3 10 o o o 5 10 o o - 5 10 - o - 6 10 o o - 6 10 o - - 7 10 o o o 7 10 - o o 8 10 o o o 8 10 o - o " + }, + { + "local_env": "C2\nV (1a) [O][V]([O])([O])([O])([O])[O]\nO (1b) [P]O[P]\nP (2c) [O]P(=O)([O])[O]\nO (2c) [P]O[V]\nO (2c) [P]O[V]\nO (2c) [P]O[V]", + "composition": "O7P2V", + "cif_symmetrized": "data_VP2O7\n_symmetry_space_group_name_H-M C2\n_cell_length_a 6.57\n_cell_length_b 7.92\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural VP2O7\n_chemical_formula_sum 'V2 P4 O14'\n_cell_volume 232.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.12 0.0 1.0\n P P1 4 0.2 0.46 0.42 1.0\n O O2 4 0.14 0.94 0.29 1.0\n O O3 4 0.14 0.29 0.27 1.0\n O O4 4 0.23 0.09 0.8 1.0\n O O5 2 0.0 0.55 0.5 1.0\n", + "cif_p1": "data_VP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 4.56\n_cell_angle_alpha 82.81\n_cell_angle_beta 97.19\n_cell_angle_gamma 79.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VP2O7\n_chemical_formula_sum 'V1 P2 O7'\n_cell_volume 116.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.12 0.12 0.0 1.0\n P P1 1 0.67 0.26 0.42 1.0\n P P2 1 0.26 0.67 0.58 1.0\n O O3 1 0.81 0.08 0.71 1.0\n O O4 1 0.32 0.86 0.8 1.0\n O O5 1 0.15 0.44 0.73 1.0\n O O6 1 0.08 0.81 0.29 1.0\n O O7 1 0.55 0.55 0.5 1.0\n O O8 1 0.44 0.15 0.27 1.0\n O O9 1 0.86 0.32 0.2 1.0\n", + "zmatrix": "V\nP 1 3.5\nP 2 2.9 1 82\nO 2 1.5 3 106 1 -121\nO 3 1.6 2 124 4 58\nO 3 1.5 5 112 2 102\nO 3 1.5 6 112 5 -128\nO 2 1.6 3 25 5 -37\nO 2 1.5 1 10 4 15\nO 2 1.6 8 104 9 119", + "mbid": "mb-log-kvrh-09143", + "atom_sequences": "V P P O O O O O O O", + "atom_sequences_plusplus": "V P P O O O O O O O 5.15 5.15 4.56 82 97 79", + "crystal_text_llm": "5.1 5.1 4.6\n82 97 79\nV\n0.12 0.12 0.00\nP\n0.67 0.26 0.42\nP\n0.26 0.67 0.58\nO\n0.81 0.08 0.71\nO\n0.32 0.86 0.80\nO\n0.15 0.44 0.73\nO\n0.08 0.81 0.29\nO\n0.55 0.55 0.50\nO\n0.44 0.15 0.27\nO\n0.86 0.32 0.20", + "slices": "V P P O O O O O O O 0 3 - o - 0 6 o - o 0 9 - o o 0 4 o - - 0 5 o o - 0 8 o o o 1 8 o o o 1 7 o o o 1 3 o o o 1 9 o o o 2 5 o o o 2 6 o o o 2 7 o o o 2 4 o o o " + }, + { + "local_env": "P6_3/mcm\nFe (4d) [Fe]12345[Si@]67[Fe]892[Si]2%105[Fe]5%11%121[Si]1%134[Fe]436[Fe]367[Fe]7%14%155[Si]5%11([Fe]92%15[Si@@]86%14)[Fe@@]1([Si]%12437)[Fe@]%10%135\nSi (6g) [Si]123[Fe]456[Fe]7892[Fe]2%10%111[Fe]1%1234[Fe]34%135[Fe]5%1467[Fe]678%11[Si]82[Fe]%1013([Si]9%12456)[Fe]%13%1478\nFe (6g) [Si][Fe]1234[Si]5[Fe@]67[Si@@]84[Fe@]49[Si]1[Fe@]14[Fe]42([Si@@]31[Fe@]564)[Fe@@]789", + "composition": "Fe10Si6", + "cif_symmetrized": "data_Fe5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Fe5Si3\n_chemical_formula_sum 'Fe10 Si6'\n_cell_volume 181.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.0 0.24 0.25 1.0\n Fe Fe1 4 0.33 0.67 0.5 1.0\n Si Si2 6 0.0 0.4 0.75 1.0\n", + "cif_p1": "data_Fe5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5Si3\n_chemical_formula_sum 'Fe10 Si6'\n_cell_volume 181.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe6 1 0.0 0.76 0.75 1.0\n Fe Fe7 1 0.0 0.24 0.25 1.0\n Fe Fe8 1 0.76 0.76 0.25 1.0\n Fe Fe9 1 0.76 0.0 0.75 1.0\n Fe Fe10 1 0.24 0.24 0.75 1.0\n Fe Fe11 1 0.24 0.0 0.25 1.0\n Fe Fe12 1 0.33 0.67 0.5 1.0\n Fe Fe13 1 0.67 0.33 0.0 1.0\n Fe Fe14 1 0.67 0.33 0.5 1.0\n Fe Fe15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", + "zmatrix": "Fe\nFe 1 4.2\nFe 2 4.5 1 80\nFe 3 5.6 2 79 1 120\nFe 2 2.8 3 65 1 -80\nFe 2 2.8 5 61 4 14\nFe 2 2.9 5 60 3 -42\nFe 6 2.9 3 38 2 138\nFe 8 2.3 6 66 3 55\nFe 7 2.3 2 66 3 55\nSi 5 2.3 9 53 4 -16\nSi 2 2.3 6 53 8 -25\nSi 10 2.4 7 60 2 62\nSi 5 2.3 7 53 1 16\nSi 9 2.4 7 35 5 -87\nSi 8 2.4 9 60 6 -62", + "mbid": "mb-log-kvrh-09152", + "atom_sequences": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si", + "atom_sequences_plusplus": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si 6.69 6.69 4.68 90 90 120", + "crystal_text_llm": "6.7 6.7 4.7\n90 90 120\nFe\n0.00 0.76 0.75\nFe\n0.00 0.24 0.25\nFe\n0.76 0.76 0.25\nFe\n0.76 0.00 0.75\nFe\n0.24 0.24 0.75\nFe\n0.24 0.00 0.25\nFe\n0.33 0.67 0.50\nFe\n0.67 0.33 0.00\nFe\n0.67 0.33 0.50\nFe\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", + "slices": "Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si Si 0 8 - o o 0 7 - o + 0 14 - o o 0 2 - o o 0 2 - o + 0 3 - + o 0 12 o o o 0 12 o o + 0 6 o o o 0 9 o o + 0 13 o o o 0 5 o + o 0 5 o + + 0 10 o + o 0 4 o + o 1 3 - o - 1 3 - o o 1 15 - o o 1 13 o o - 1 13 o o o 1 7 - o o 1 12 o o o 1 8 - o o 1 5 o o o 1 2 - - o 1 9 o o o 1 4 o o - 1 4 o o o 1 11 o o o 1 6 o o o 2 9 o o o 2 14 o o - 2 14 o o o 2 11 o o o 2 6 o o o 2 3 o + - 2 3 o + o 2 15 o + o 2 7 o o o 2 12 + o o 2 8 o o o 2 5 + + o 3 6 o - o 3 9 o - + 3 15 o o o 3 15 o o + 3 8 o o o 3 7 o o + 3 10 o o o 3 14 o - o 3 13 + o o 3 4 + o o 4 6 o o o 4 9 o o + 4 13 o o o 4 5 o o o 4 5 o o + 4 10 o o o 4 11 o o o 4 11 o o + 4 8 o o o 4 7 o o + 4 14 o o o 5 12 o - o 5 11 o o o 5 9 o - o 5 6 o - o 5 7 o o o 5 10 o o - 5 10 o o o 5 15 o o o 5 8 o o o 6 12 o o o 6 13 o o o 6 10 o + o 6 11 o o o 6 14 o o o 6 15 o + o 6 9 o o o 6 9 o o + 7 10 o o - 7 14 o o - 7 11 o o o 7 15 o o o 7 13 + o - 7 8 o o - 7 8 o o o 7 12 + o o 8 10 o o o 8 11 o o o 8 14 o o o 8 15 o o o 8 12 + o o 8 13 + o o 9 13 o o - 9 12 o o o 9 10 o + - 9 14 o o - 9 11 o o o 9 15 o + o 10 15 o o o 10 15 o o + 11 14 o o - 11 14 o o o 12 13 o o - 12 13 o o o " + }, + { + "local_env": "Pm-3m\nNd (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Nd]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@]45[Nd]673[Nd]382[Pt@@]21[Pt@]14[Nd]49%105[Nd]5%1121[Pt]123[Pt]368[Pt]674[Pt]9513[Pt]%10%1126", + "composition": "NdPt3", + "cif_symmetrized": "data_NdPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NdPt3\n_chemical_formula_sum 'Nd1 Pt3'\n_cell_volume 74.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NdPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdPt3\n_chemical_formula_sum 'Nd1 Pt3'\n_cell_volume 74.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Nd\nPt 1 3.0\nPt 2 3.0 1 60\nPt 2 3.0 1 60 3 -71", + "mbid": "mb-log-kvrh-09156", + "atom_sequences": "Nd Pt Pt Pt", + "atom_sequences_plusplus": "Nd Pt Pt Pt 4.21 4.21 4.21 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nNd\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", + "slices": "Nd Pt Pt Pt 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o " + }, + { + "local_env": "Pnma\nCu (4b) [O][Cu]([O])([O])[O].[O].[O]\nO (4c) [Cu]O[Se].[Cu]\nSe (4c) [O][Se][O].[O]\nO (8d) [Cu]O[Se]", + "composition": "Cu4O12Se4", + "cif_symmetrized": "data_CuSeO3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 6.15\n_cell_length_b 7.31\n_cell_length_c 5.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CuSeO3\n_chemical_formula_sum 'Cu4 Se4 O12'\n_cell_volume 246.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.0 0.5 1.0\n Se Se1 4 0.05 0.25 0.01 1.0\n O O2 8 0.21 0.07 0.92 1.0\n O O3 4 0.07 0.25 0.33 1.0\n", + "cif_p1": "data_CuSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48\n_cell_length_b 6.15\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSeO3\n_chemical_formula_sum 'Cu4 Se4 O12'\n_cell_volume 246.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu12 1 0.5 0.0 0.0 1.0\n Cu Cu13 1 0.0 0.5 0.0 1.0\n Cu Cu14 1 0.0 0.5 0.5 1.0\n Cu Cu15 1 0.5 0.0 0.5 1.0\n Se Se16 1 0.01 0.05 0.25 1.0\n Se Se17 1 0.51 0.45 0.75 1.0\n Se Se18 1 0.49 0.55 0.25 1.0\n Se Se19 1 0.99 0.95 0.75 1.0\n O O0 1 0.92 0.21 0.43 1.0\n O O1 1 0.42 0.29 0.57 1.0\n O O2 1 0.58 0.71 0.07 1.0\n O O3 1 0.08 0.79 0.93 1.0\n O O4 1 0.08 0.79 0.57 1.0\n O O5 1 0.58 0.71 0.43 1.0\n O O6 1 0.42 0.29 0.93 1.0\n O O7 1 0.92 0.21 0.07 1.0\n O O8 1 0.33 0.07 0.25 1.0\n O O9 1 0.83 0.43 0.75 1.0\n O O10 1 0.17 0.57 0.25 1.0\n O O11 1 0.67 0.93 0.75 1.0\n", + "zmatrix": "Cu\nCu 1 4.1\nCu 2 3.7 1 90\nCu 1 3.7 3 48 2 180\nSe 1 3.3 4 56 2 -42\nSe 4 3.3 3 52 5 179\nSe 3 3.3 2 56 6 12\nSe 6 4.1 7 84 3 -131\nO 4 2.6 7 60 6 -84\nO 6 1.7 4 26 3 -18\nO 7 1.7 2 82 1 101\nO 6 3.4 3 66 10 -167\nO 3 1.9 12 45 6 -102\nO 7 1.7 11 100 6 10\nO 6 1.7 10 100 12 85\nO 1 2.6 9 40 7 89\nO 5 1.8 4 36 1 -19\nO 6 1.8 9 49 15 86\nO 7 1.8 3 36 2 19\nO 8 1.8 14 49 6 -63", + "mbid": "mb-log-kvrh-09168", + "atom_sequences": "Cu Cu Cu Cu Se Se Se Se O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu Se Se Se Se O O O O O O O O O O O O 5.48 6.15 7.31 90 90 90", + "crystal_text_llm": "5.5 6.2 7.3\n90 90 90\nCu\n0.50 0.00 0.00\nCu\n0.00 0.50 0.00\nCu\n0.00 0.50 0.50\nCu\n0.50 0.00 0.50\nSe\n0.01 0.05 0.25\nSe\n0.51 0.45 0.75\nSe\n0.49 0.55 0.25\nSe\n0.99 0.95 0.75\nO\n0.92 0.21 0.43\nO\n0.42 0.29 0.57\nO\n0.58 0.71 0.07\nO\n0.08 0.79 0.93\nO\n0.08 0.79 0.57\nO\n0.58 0.71 0.43\nO\n0.42 0.29 0.93\nO\n0.92 0.21 0.07\nO\n0.33 0.07 0.25\nO\n0.83 0.43 0.75\nO\n0.17 0.57 0.25\nO\n0.67 0.93 0.75", + "slices": "Cu Cu Cu Cu Se Se Se Se O O O O O O O O O O O O 0 14 o o - 0 16 o o o 0 19 o - - 0 10 o - o 1 17 - o - 1 15 - o o 1 11 o o - 1 18 o o o 2 8 - o o 2 17 - o o 2 18 o o o 2 12 o o o 3 16 o o o 3 9 o o o 3 13 o - o 3 19 o - o 4 15 - o o 4 8 - o o 4 16 o o o 5 9 o o o 5 14 o o o 5 17 o o o 6 18 o o o 6 10 o o o 6 13 o o o 7 19 o o o 7 12 + o o 7 11 + o o " + }, + { + "local_env": "Pm-3m\nAl (1a) [La@@]123[La@]45[La@@]63[La]378[La@]92[La@]21[La@@]14[La]4%105[La]567[Al]6784[La]421[La]396[La]%10574\nC (1b) [La]C1([La])[La][La][La][La]1\nLa (3c) [C][La][C]", + "composition": "CAlLa3", + "cif_symmetrized": "data_La3AlC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural La3AlC\n_chemical_formula_sum 'La3 Al1 C1'\n_cell_volume 141.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_La3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3AlC\n_chemical_formula_sum 'La3 Al1 C1'\n_cell_volume 141.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.0 1.0\n La La1 1 0.5 0.0 0.5 1.0\n La La2 1 0.0 0.5 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "La\nLa 1 3.7\nLa 1 3.7 2 60\nAl 1 3.7 2 60 3 -71\nC 1 2.6 2 45 3 55", + "mbid": "mb-log-kvrh-09171", + "atom_sequences": "La La La Al C", + "atom_sequences_plusplus": "La La La Al C 5.21 5.21 5.21 90 90 90", + "crystal_text_llm": "5.2 5.2 5.2\n90 90 90\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "La La La Al C 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "C2/m\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nLi (2g) [Li][O].[O].[O].[O].[O].[O]\nNi (2h) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[Ni].[Li][Ni].[Li]\nO (4j) [Ni]O[Ni].[Li][Li].[Ni]", + "composition": "Li2Ni3O6", + "cif_symmetrized": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 4.97\n_cell_length_b 8.6\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li4 Ni6 O12'\n_cell_volume 206.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.33 0.0 1.0\n Ni Ni1 4 0.0 0.16 0.5 1.0\n Ni Ni2 2 0.0 0.5 0.5 1.0\n O O3 8 0.23 0.32 0.72 1.0\n O O4 4 0.24 0.0 0.7 1.0\n", + "cif_p1": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 59.97\n_cell_angle_beta 70.87\n_cell_angle_gamma 80.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li2 Ni3 O6'\n_cell_volume 103.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.66 0.67 1.0\n Li Li1 1 0.0 0.34 0.33 1.0\n Ni Ni2 1 0.5 0.33 0.84 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.67 0.16 1.0\n O O5 1 0.7 0.0 0.76 1.0\n O O6 1 0.72 0.64 0.45 1.0\n O O7 1 0.72 0.36 0.09 1.0\n O O8 1 0.28 0.64 0.91 1.0\n O O9 1 0.28 0.36 0.55 1.0\n O O10 1 0.3 0.0 0.24 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nNi 1 2.9 2 91\nNi 3 2.9 2 46 1 179\nNi 4 2.9 3 60 2 55\nO 4 1.9 3 42 5 129\nO 3 1.9 5 44 6 96\nO 5 1.9 4 44 7 95\nO 3 1.9 1 47 7 88\nO 5 1.9 3 44 4 54\nO 4 1.9 2 48 8 -89", + "mbid": "mb-log-kvrh-09179", + "atom_sequences": "Li Li Ni Ni Ni O O O O O O", + "atom_sequences_plusplus": "Li Li Ni Ni Ni O O O O O O 5.12 4.97 4.97 59 70 80", + "crystal_text_llm": "5.1 5.0 5.0\n59 70 80\nLi\n0.00 0.66 0.67\nLi\n0.00 0.34 0.33\nNi\n0.50 0.33 0.84\nNi\n0.50 0.00 0.50\nNi\n0.50 0.67 0.16\nO\n0.70 0.00 0.76\nO\n0.72 0.64 0.45\nO\n0.72 0.36 0.09\nO\n0.28 0.64 0.91\nO\n0.28 0.36 0.55\nO\n0.30 0.00 0.24", + "slices": "Li Li Ni Ni Ni O O O O O O 0 6 - o o 0 7 - o + 0 5 - + o 0 9 o o o 0 8 o o o 0 10 o + o 1 5 - o o 1 7 - o o 1 6 - o o 1 10 o o o 1 8 o o - 1 9 o o o 2 10 o o + 2 9 o o o 2 8 o o o 2 5 o o o 2 6 o o o 2 7 o o + 3 8 o - o 3 10 o o o 3 9 o o o 3 6 o - o 3 7 o o o 3 5 o o o 4 8 o o - 4 9 o o o 4 10 o + o 4 7 o o o 4 6 o o o 4 5 o + - " + }, + { + "local_env": "R-3\nGe (2c) [O][Ge]([O])([O])[O].[O].[O]\nZn (2c) [O][Zn]([O])[O].[O].[O].[O]\nO (6f) [Ge]O[Ge].[Zn].[Zn]", + "composition": "Ge2O6Zn2", + "cif_symmetrized": "data_ZnGeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 14.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural ZnGeO3\n_chemical_formula_sum 'Zn6 Ge6 O18'\n_cell_volume 310.46\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 6 0.0 0.0 0.37 1.0\n Ge Ge1 6 0.0 0.0 0.16 1.0\n O O2 18 0.02 0.38 0.42 1.0\n", + "cif_p1": "data_ZnGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 5.52\n_cell_angle_alpha 54.34\n_cell_angle_beta 54.34\n_cell_angle_gamma 54.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGeO3\n_chemical_formula_sum 'Zn2 Ge2 O6'\n_cell_volume 103.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.37 0.37 0.37 1.0\n Zn Zn7 1 0.63 0.63 0.63 1.0\n Ge Ge8 1 0.16 0.16 0.16 1.0\n Ge Ge9 1 0.84 0.84 0.84 1.0\n O O0 1 0.05 0.79 0.44 1.0\n O O1 1 0.79 0.44 0.05 1.0\n O O2 1 0.44 0.05 0.79 1.0\n O O3 1 0.95 0.21 0.56 1.0\n O O4 1 0.56 0.95 0.21 1.0\n O O5 1 0.21 0.56 0.95 1.0\n", + "zmatrix": "Zn\nZn 1 3.7\nGe 1 3.0 2 180\nGe 2 3.0 1 180 3 -90\nO 1 2.0 2 67 3 -111\nO 1 2.0 5 106 2 -56\nO 1 2.0 6 106 5 -113\nO 2 2.0 7 55 6 -68\nO 2 2.0 5 55 6 68\nO 2 2.0 5 55 7 -68", + "mbid": "mb-log-kvrh-09184", + "atom_sequences": "Zn Zn Ge Ge O O O O O O", + "atom_sequences_plusplus": "Zn Zn Ge Ge O O O O O O 5.52 5.52 5.52 54 54 54", + "crystal_text_llm": "5.5 5.5 5.5\n54 54 54\nZn\n0.37 0.37 0.37\nZn\n0.63 0.63 0.63\nGe\n0.16 0.16 0.16\nGe\n0.84 0.84 0.84\nO\n0.05 0.79 0.44\nO\n0.79 0.44 0.05\nO\n0.44 0.05 0.79\nO\n0.95 0.21 0.56\nO\n0.56 0.95 0.21\nO\n0.21 0.56 0.95", + "slices": "Zn Zn Ge Ge O O O O O O 0 7 - o o 0 6 o o o 0 9 o o - 0 4 o o o 0 8 o - o 0 5 o o o 1 9 o o o 1 6 o + o 1 7 o o o 1 5 o o + 1 8 o o o 1 4 + o o 2 4 o - o 2 5 - o o 2 7 - o o 2 6 o o - 2 8 o - o 2 9 o o - 3 5 o o + 3 6 o + o 3 8 o o + 3 4 + o o 3 9 + o o 3 7 o + o " + }, + { + "local_env": "P6_3/mmc\nIn (2a) [O][In]([O])[O].[O].[O].[O]\nO (2b) [Al]O[Al].[Al]\nAl (2d) [O][Al]([O])([O])([O])[O]\nO (4f) [Al]O[In].[In][In]", + "composition": "Al2In2O6", + "cif_symmetrized": "data_AlInO3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural AlInO3\n_chemical_formula_sum 'Al2 In2 O6'\n_cell_volume 112.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.33 0.67 0.75 1.0\n In In1 2 0.0 0.0 0.0 1.0\n O O2 4 0.33 0.67 0.91 1.0\n O O3 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_AlInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlInO3\n_chemical_formula_sum 'Al2 In2 O6'\n_cell_volume 112.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.33 0.33 0.25 1.0\n Al Al1 1 0.67 0.67 0.75 1.0\n In In2 1 0.0 1.0 0.0 1.0\n In In3 1 1.0 0.0 0.5 1.0\n O O4 1 1.0 0.0 0.25 1.0\n O O5 1 1.0 0.0 0.75 1.0\n O O6 1 0.33 0.33 0.41 1.0\n O O7 1 0.33 0.33 0.09 1.0\n O O8 1 0.67 0.67 0.59 1.0\n O O9 1 0.67 0.67 0.91 1.0\n", + "zmatrix": "Al\nAl 1 6.3\nIn 1 3.6 2 137\nIn 1 3.6 2 27 3 132\nO 1 1.9 4 58 3 64\nO 2 1.9 4 58 5 -180\nO 1 1.9 4 32 5 180\nO 1 1.9 3 32 5 -64\nO 2 1.9 4 32 6 180\nO 2 1.9 6 90 9 -180", + "mbid": "mb-log-kvrh-09189", + "atom_sequences": "Al Al In In O O O O O O", + "atom_sequences_plusplus": "Al Al In In O O O O O O 3.28 3.28 12.02 90 90 60", + "crystal_text_llm": "3.3 3.3 12.0\n90 89 60\nAl\n0.33 0.33 0.25\nAl\n0.67 0.67 0.75\nIn\n0.00 1.00 0.00\nIn\n1.00 0.00 0.50\nO\n1.00 0.00 0.25\nO\n1.00 0.00 0.75\nO\n0.33 0.33 0.41\nO\n0.33 0.33 0.09\nO\n0.67 0.67 0.59\nO\n0.67 0.67 0.91", + "slices": "Al Al In In O O O O O O 0 4 - o o 0 4 - + o 0 4 o o o 0 6 o o o 0 7 o o o 1 8 o o o 1 5 - + o 1 5 o o o 1 5 o + o 1 9 o o o 2 9 - o - 2 9 - + - 2 9 o o - 2 7 o o o 2 7 - + o 2 7 o + o 3 8 o - o 3 8 + - o 3 8 o o o 3 6 o o o 3 6 + - o 3 6 + o o " + }, + { + "local_env": "Immm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nCo (1c) [O][Co]([O])([O])([O])([O])[O]\nO (1d) O1[Co]2[Nd][Co]1[Nd]2\nNd (2j) [O][Nd]([O])([O])([O])([O])[O].[O]\nO (4l) [Ba][Co]12(O[Nd]O[Ba]1)[Nd][Nd]2", + "composition": "BaCoNd2O5", + "cif_symmetrized": "data_BaNd2CoO5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.77\n_cell_length_b 6.02\n_cell_length_c 12.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural BaNd2CoO5\n_chemical_formula_sum 'Ba2 Nd4 Co2 O10'\n_cell_volume 274.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.0 1.0\n Nd Nd1 4 0.0 0.5 0.2 1.0\n Co Co2 2 0.0 0.0 0.5 1.0\n O O3 8 0.0 0.24 0.35 1.0\n O O4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_BaNd2CoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.02\n_cell_length_c 7.01\n_cell_angle_alpha 115.43\n_cell_angle_beta 105.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNd2CoO5\n_chemical_formula_sum 'Ba1 Nd2 Co1 O5'\n_cell_volume 137.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.0 0.0 1.0 1.0\n Nd Nd7 1 0.8 0.3 0.59 1.0\n Nd Nd8 1 0.2 0.7 0.41 1.0\n Co Co5 1 0.5 0.5 1.0 1.0\n O O0 1 0.35 0.6 0.71 1.0\n O O1 1 0.65 0.4 0.29 1.0\n O O2 1 0.65 0.89 0.29 1.0\n O O3 1 0.35 0.11 0.71 1.0\n O O4 1 1.0 0.5 1.0 1.0\n", + "zmatrix": "Ba\nNd 1 5.4\nNd 2 3.7 1 103\nCo 2 3.1 1 38 3 65\nO 4 2.3 3 0 2 -51\nO 2 2.4 3 41 5 180\nO 3 2.5 6 73 5 133\nO 4 2.3 2 52 5 107\nO 4 1.9 2 53 8 126", + "mbid": "mb-log-kvrh-09197", + "atom_sequences": "Ba Nd Nd Co O O O O O", + "atom_sequences_plusplus": "Ba Nd Nd Co O O O O O 3.77 6.02 7.01 115 105 90", + "crystal_text_llm": "3.8 6.0 7.0\n115 105 90\nBa\n0.00 0.00 1.00\nNd\n0.80 0.30 0.59\nNd\n0.20 0.70 0.41\nCo\n0.50 0.50 1.00\nO\n0.35 0.60 0.71\nO\n0.65 0.40 0.29\nO\n0.65 0.89 0.29\nO\n0.35 0.11 0.71\nO\n1.00 0.50 1.00", + "slices": "Ba Nd Nd Co O O O O O 0 4 - - o 0 4 o - o 0 6 - - + 0 6 o - + 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 8 - - o 0 7 - o o 0 7 o o o 0 5 - o + 0 5 o o + 1 6 o - o 1 7 o o o 1 7 + o o 1 5 o o o 1 4 o o o 1 4 + o o 1 8 o o o 2 8 - o - 2 5 - o o 2 5 o o o 2 6 - o o 2 6 o o o 2 4 o o o 2 7 o + o 3 7 o o o 3 4 o o o 3 8 - o o 3 8 o o o 3 5 o o + 3 6 o o + " + }, + { + "local_env": "P4/nmm\nS (2b) [Ni]S([Ni])([Ni])[Ni]\nS (2c) [Ni]S([Ba])([Ba])([Ba])([Ba])[Ba]\nBa (2c) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nNi (2c) [S][Ni]([S])([S])([S])[S]", + "composition": "Ba2Ni2S4", + "cif_symmetrized": "data_BaNiS2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural BaNiS2\n_chemical_formula_sum 'Ba2 Ni2 S4'\n_cell_volume 175.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.5 0.2 1.0\n Ni Ni1 2 0.0 0.5 0.59 1.0\n S S2 2 0.0 0.0 0.5 1.0\n S S3 2 0.0 0.5 0.84 1.0\n", + "cif_p1": "data_BaNiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiS2\n_chemical_formula_sum 'Ba2 Ni2 S4'\n_cell_volume 175.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.75 0.75 0.2 1.0\n Ba Ba7 1 0.25 0.25 0.8 1.0\n Ni Ni4 1 0.25 0.25 0.41 1.0\n Ni Ni5 1 0.75 0.75 0.59 1.0\n S S0 1 0.25 0.75 0.5 1.0\n S S1 1 0.75 0.25 0.5 1.0\n S S2 1 0.25 0.25 0.16 1.0\n S S3 1 0.75 0.75 0.84 1.0\n", + "zmatrix": "Ba\nBa 1 6.3\nNi 2 3.5 1 30\nNi 1 3.5 3 58 2 0\nS 3 2.3 4 42 1 -90\nS 3 2.3 4 42 5 180\nS 3 2.3 1 58 5 133\nS 4 2.3 2 58 5 133", + "mbid": "mb-log-kvrh-09202", + "atom_sequences": "Ba Ba Ni Ni S S S S", + "atom_sequences_plusplus": "Ba Ba Ni Ni S S S S 4.42 4.42 8.97 90 90 90", + "crystal_text_llm": "4.4 4.4 9.0\n90 90 90\nBa\n0.75 0.75 0.20\nBa\n0.25 0.25 0.80\nNi\n0.25 0.25 0.41\nNi\n0.75 0.75 0.59\nS\n0.25 0.75 0.50\nS\n0.75 0.25 0.50\nS\n0.25 0.25 0.16\nS\n0.75 0.75 0.84", + "slices": "Ba Ba Ni Ni S S S S 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 7 o o - 0 3 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 o o o 1 4 o - o 1 4 o o o 1 2 o o o 1 6 o o + 2 5 - o o 2 5 o o o 2 4 o - o 2 4 o o o 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o o 3 5 o + o 3 7 o o o " + }, + { + "local_env": "I-4m2\nV (1a) [O][V]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Ti][V][Ti].[Li]O[Li]\nO (2f) [Li]O[Ti].[Li][V].[Li].[V]", + "composition": "Li2O4TiV", + "cif_symmetrized": "data_Li2TiVO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Li2TiVO4\n_chemical_formula_sum 'Li4 Ti2 V2 O8'\n_cell_volume 148.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Ti Ti2 2 0.0 0.5 0.25 1.0\n V V3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.0 0.25 1.0\n O O5 4 0.0 0.5 0.02 1.0\n", + "cif_p1": "data_Li2TiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 133.32\n_cell_angle_beta 133.32\n_cell_angle_gamma 68.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiVO4\n_chemical_formula_sum 'Li2 Ti1 V1 O4'\n_cell_volume 74.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Ti Ti2 1 0.75 0.25 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.25 0.25 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nTi 1 2.9 2 61\nV 1 3.0 3 61 2 112\nO 3 2.0 4 44 1 126\nO 1 2.1 3 45 4 -55\nO 3 2.0 2 44 6 180\nO 2 2.2 7 95 6 -180", + "mbid": "mb-log-kvrh-09205", + "atom_sequences": "Li Li Ti V O O O O", + "atom_sequences_plusplus": "Li Li Ti V O O O O 5.22 5.22 5.22 133 133 68", + "crystal_text_llm": "5.2 5.2 5.2\n133 133 68\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nTi\n0.75 0.25 0.50\nV\n0.00 0.00 0.00\nO\n0.52 0.02 0.50\nO\n0.25 0.25 0.00\nO\n0.98 0.48 0.50\nO\n0.75 0.75 0.00", + "slices": "Li Li Ti V O O O O 0 6 - o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o + o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 5 o o o 2 5 + o + 2 4 o o o 2 7 o o + 2 7 o - o 2 6 o o o 3 7 - - o 3 4 - o - 3 4 o o o 3 6 - o o 3 6 - - - 3 5 o o o " + }, + { + "local_env": "I4/mcm\nSi (2a) [Si]1234[Ta]567[Ta]89%101[Ta]1%11%122[Ta]235[Ta]35%137[Si]7481[Ta]1%1225[Ta]2%10%11[Ta]693[Si]%13712\nTa (2b) [Ta]12345[Si]6789[Ta]%10%112[Ta]2%121[Si]1%13%144[Ta]4%1536[Si]36%112[Ta]29%10[Ta]9%108[Ta@]87[Ta]751[Si]1%15%108[Ta]4629[Ta]%1471[Ta@@]%12%133\nSi (4h) [Ta@@]123[Ta@@]45[Ta]6781[Ta]19%102[Ta]2%113[Ta]3%125[Ta]5%1346[Ta]471([Si]89235)[Ta@]%10%11[Ta@@]%12%134\nTa (8k) [Si]1[Ta]2345[Ta]6781[Si@@]15[Ta]597[Si]7%104[Ta]485[Si]6[Ta@@]74[Si]2[Si]3[Ta@@]19%10", + "composition": "Si6Ta10", + "cif_symmetrized": "data_Ta5Si3\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 10.03\n_cell_length_b 10.03\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Ta5Si3\n_chemical_formula_sum 'Ta20 Si12'\n_cell_volume 512.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 16 0.08 0.22 0.5 1.0\n Ta Ta1 4 0.0 0.5 0.25 1.0\n Si Si2 8 0.17 0.33 0.0 1.0\n Si Si3 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Ta5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 7.53\n_cell_length_c 7.53\n_cell_angle_alpha 83.43\n_cell_angle_beta 70.23\n_cell_angle_gamma 70.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5Si3\n_chemical_formula_sum 'Ta10 Si6'\n_cell_volume 256.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.72 0.86 0.71 1.0\n Ta Ta1 1 0.28 0.14 0.29 1.0\n Ta Ta2 1 0.78 0.29 0.14 1.0\n Ta Ta3 1 0.22 0.71 0.86 1.0\n Ta Ta4 1 0.58 0.71 0.14 1.0\n Ta Ta5 1 0.42 0.29 0.86 1.0\n Ta Ta6 1 0.08 0.14 0.71 1.0\n Ta Ta7 1 0.92 0.86 0.29 1.0\n Ta Ta8 1 0.75 0.5 0.5 1.0\n Ta Ta9 1 0.25 0.5 0.5 1.0\n Si Si10 1 0.17 0.5 0.17 1.0\n Si Si11 1 0.83 0.5 0.83 1.0\n Si Si12 1 0.33 0.83 0.5 1.0\n Si Si13 1 0.67 0.17 0.5 1.0\n Si Si14 1 0.25 0.0 0.0 1.0\n Si Si15 1 0.75 0.0 0.0 1.0\n", + "zmatrix": "Ta\nTa 1 7.7\nTa 2 3.0 1 48\nTa 1 3.0 3 69 2 0\nTa 3 2.9 2 111 1 -54\nTa 4 2.9 1 111 2 54\nTa 2 2.9 6 35 3 -180\nTa 1 2.9 5 35 4 180\nTa 4 3.2 6 63 5 -27\nTa 9 2.5 3 66 5 77\nSi 10 2.7 2 54 3 75\nSi 9 2.7 1 54 4 -75\nSi 9 2.7 10 62 4 -60\nSi 10 2.7 9 62 3 60\nSi 2 2.7 11 96 3 -105\nSi 15 2.5 2 61 3 30", + "mbid": "mb-log-kvrh-09207", + "atom_sequences": "Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si", + "atom_sequences_plusplus": "Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si 5.1 7.53 7.53 83 70 70", + "crystal_text_llm": "5.1 7.5 7.5\n83 70 70\nTa\n0.72 0.86 0.71\nTa\n0.28 0.14 0.29\nTa\n0.78 0.29 0.14\nTa\n0.22 0.71 0.86\nTa\n0.58 0.71 0.14\nTa\n0.42 0.29 0.86\nTa\n0.08 0.14 0.71\nTa\n0.92 0.86 0.29\nTa\n0.75 0.50 0.50\nTa\n0.25 0.50 0.50\nSi\n0.17 0.50 0.17\nSi\n0.83 0.50 0.83\nSi\n0.33 0.83 0.50\nSi\n0.67 0.17 0.50\nSi\n0.25 0.00 0.00\nSi\n0.75 0.00 0.00", + "slices": "Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si 0 12 o o o 0 12 + o o 0 8 o o o 0 4 o o + 0 11 o o o 0 3 o o o 0 3 + o o 0 6 o + o 0 6 + + o 0 14 o + + 0 5 o + o 0 9 + o o 0 13 o + o 0 7 o o o 0 15 o + + 1 14 o o o 1 7 - - o 1 7 o - o 1 12 o - o 1 2 - o o 1 2 o o o 1 6 o o o 1 13 - o o 1 13 o o o 1 8 - o o 1 15 o o o 1 4 o - o 1 10 o o o 1 5 o o - 1 9 o o o 2 15 o o o 2 13 o o o 2 7 o - o 2 10 o o o 2 10 + o o 2 5 o o - 2 5 + o - 2 9 o o o 2 14 + o o 2 6 + o - 2 11 o o - 2 8 o o o 2 4 o o o 3 9 o o o 3 5 o o o 3 11 - o o 3 11 o o o 3 10 o o + 3 15 - + + 3 7 - o + 3 4 - o + 3 4 o o + 3 8 o o o 3 6 o + o 3 12 o o o 3 14 o + + 4 10 o o o 4 10 + o o 4 9 o o o 4 14 o + o 4 12 o o o 4 7 - o o 4 7 o o o 4 11 o o - 4 8 o o o 4 15 o + o 5 6 o o o 5 6 + o o 5 14 o o + 5 9 o o o 5 11 - o o 5 11 o o o 5 10 o o + 5 13 o o o 5 15 o o + 5 8 o o o 6 15 - o + 6 13 - o o 6 13 o o o 6 8 - o o 6 11 - o o 6 12 o - o 6 14 o o + 6 9 o o o 7 12 o o o 7 12 + o o 7 8 o o o 7 15 o + o 7 13 o + o 7 10 + o o 7 9 + o o 7 14 + + o 8 13 o o o 8 12 o o o 8 9 o o o 8 9 + o o 8 10 + o o 8 11 o o o 9 10 o o o 9 11 - o o 9 13 o o o 9 12 o o o 14 15 - o o 14 15 o o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (3c) [Ta]O[Ta]", + "composition": "BaO3Ta", + "cif_symmetrized": "data_BaTaO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaTaO3\n_chemical_formula_sum 'Ba1 Ta1 O3'\n_cell_volume 70.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaO3\n_chemical_formula_sum 'Ba1 Ta1 O3'\n_cell_volume 70.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", + "mbid": "mb-log-kvrh-09208", + "atom_sequences": "Ba Ta O O O", + "atom_sequences_plusplus": "Ba Ta O O O 4.13 4.13 4.13 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Ta O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nPt (1a) [Ag@]123[Ag@]45[Ag@@]63[Ag]378[Ag@]92[Ag@]21[Ag@]14[Ag]4%105[Ag]567[Pt]6784[Ag]421[Ag]396[Ag]%10574\nAg (3c) [Ag@@]123[Ag@@]45[Pt]671[Ag]189[Pt@]%105[Ag@@]54[Ag]4%112[Pt]2%123[Ag]361[Ag]7842[Pt]15%11[Ag@@]%123[Ag@]9%101", + "composition": "Ag3Pt", + "cif_symmetrized": "data_Ag3Pt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ag3Pt\n_chemical_formula_sum 'Ag3 Pt1'\n_cell_volume 69.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 3 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3Pt\n_chemical_formula_sum 'Ag3 Pt1'\n_cell_volume 69.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.5 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.9\nAg 2 2.9 1 60\nPt 1 2.9 2 60 3 -71", + "mbid": "mb-log-kvrh-09209", + "atom_sequences": "Ag Ag Ag Pt", + "atom_sequences_plusplus": "Ag Ag Ag Pt 4.1 4.1 4.1 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nAg\n0.00 0.50 0.50\nAg\n0.50 0.50 0.00\nAg\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", + "slices": "Ag Ag Ag Pt 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "I4/mmm\nLa (1a) [Ni]1[As]2[Ni][As]3[Ni][As]4[Ni][As]1[As]1[Ni][As]2[Ni][As]3[Ni][As]4[Ni]1.[La]\nNi (2d) [Ni]12[As]3[Ni]4[La]2[Ni]2563[As]1[Ni]1[As]5[Ni]([As]42)[La]61.[La].[La]\nAs (2e) [Ni]1[La]234[La]561[As]2[La]126[La@]64[Ni]3[As]([Ni]51)[Ni]26", + "composition": "As2LaNi2", + "cif_symmetrized": "data_La(NiAs)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 10.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural La(NiAs)2\n_chemical_formula_sum 'La2 Ni4 As4'\n_cell_volume 174.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n As As2 4 0.0 0.0 0.37 1.0\n", + "cif_p1": "data_La(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.84\n_cell_angle_alpha 110.79\n_cell_angle_beta 110.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(NiAs)2\n_chemical_formula_sum 'La1 Ni2 As2'\n_cell_volume 87.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.75 0.25 0.5 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n As As2 1 0.63 0.63 0.27 1.0\n As As3 1 0.37 0.37 0.73 1.0\n", + "zmatrix": "La\nNi 1 3.3\nNi 2 2.9 1 63\nAs 3 2.4 2 52 1 -82\nAs 2 2.4 3 52 1 -98", + "mbid": "mb-log-kvrh-09214", + "atom_sequences": "La Ni Ni As As", + "atom_sequences_plusplus": "La Ni Ni As As 4.15 4.15 5.84 110 110 90", + "crystal_text_llm": "4.1 4.1 5.8\n110 110 89\nLa\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nAs\n0.63 0.63 0.27\nAs\n0.37 0.37 0.73", + "slices": "La Ni Ni As As 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 4 o o o 1 3 o - o 1 3 o o o 1 4 o o o 1 4 + o o 2 3 - o o 2 3 o o o 2 4 o o o 2 4 o + o 3 4 o o - " + }, + { + "local_env": "P6/mmm\nCa (1a) [Ga]1=[Ga][Ga]=[Ga]([Ga]=[Ga]1)[Ca][Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Ca][Ga]([Ga]1[Ga]2[Ca][Ga]1[Ca]2)[Ca].[Ca].[Ca]", + "composition": "CaGa2", + "cif_symmetrized": "data_CaGa2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CaGa2\n_chemical_formula_sum 'Ca1 Ga2'\n_cell_volume 70.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ga Ga1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_CaGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGa2\n_chemical_formula_sum 'Ca1 Ga2'\n_cell_volume 70.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.5 1.0\n", + "zmatrix": "Ca\nGa 1 3.3\nGa 2 2.5 1 68", + "mbid": "mb-log-kvrh-09218", + "atom_sequences": "Ca Ga Ga", + "atom_sequences_plusplus": "Ca Ga Ga 4.3 4.3 4.39 90 90 120", + "crystal_text_llm": "4.3 4.3 4.4\n90 90 120\nCa\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", + "slices": "Ca Ga Ga 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o " + }, + { + "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (3c) [V]O[V]", + "composition": "O3SrV", + "cif_symmetrized": "data_SrVO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrVO3\n_chemical_formula_sum 'Sr1 V1 O3'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrVO3\n_chemical_formula_sum 'Sr1 V1 O3'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.5 0.5 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.0 0.0 0.5 1.0\n O O2 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sr\nV 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 4 -120", + "mbid": "mb-log-kvrh-09228", + "atom_sequences": "Sr V O O O", + "atom_sequences_plusplus": "Sr V O O O 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.00 0.00", + "slices": "Sr V O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Cmcm\nPr (2c) [Pr@@]123[Pr@]45[Pr]673[Pr@@]31[Pr@]18[Pr]9%102[Pr@@]24[Pr]4%115[Pr]5%126%10[Pr]631[Pr]74%12[Pr@@]%116[Pr]8925", + "composition": "Pr2", + "cif_symmetrized": "data_Pr\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.71\n_cell_length_b 6.48\n_cell_length_c 6.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr4\n_cell_volume 146.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.15 0.25 1.0\n", + "cif_p1": "data_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.73\n_cell_length_c 6.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr2\n_cell_volume 73.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.15 0.31 0.25 1.0\n Pr Pr1 1 0.85 0.69 0.75 1.0\n", + "zmatrix": "Pr\nPr 1 3.8", + "mbid": "mb-log-kvrh-09229", + "atom_sequences": "Pr Pr", + "atom_sequences_plusplus": "Pr Pr 3.71 3.73 6.07 90 90 119", + "crystal_text_llm": "3.7 3.7 6.1\n90 90 119\nPr\n0.15 0.31 0.25\nPr\n0.85 0.69 0.75", + "slices": "Pr Pr 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P2_1/c\nN (4e) B#N\nN (4e) B#N\nK (4e) [K]N([K])[K].[K][B]N([K])[K].[B][N][K].[K][N][K]\nK (4e) [K]N([K])[K].[K][B][N]([K])([K])[K].[B][N][K].[N][B][K]\nK (4e) [K]N([K])[K].[K][N][K].[N][K].[N]\nB (4e) [N][B][N]", + "composition": "B4K12N8", + "cif_symmetrized": "data_K3BN2\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 6.5\n_cell_length_b 8.82\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural K3BN2\n_chemical_formula_sum 'K12 B4 N8'\n_cell_volume 485.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.24 0.53 0.88 1.0\n K K1 4 0.25 0.54 0.49 1.0\n K K2 4 0.26 0.2 0.69 1.0\n B B3 4 0.21 0.68 0.18 1.0\n N N4 4 0.02 0.74 0.63 1.0\n N N5 4 0.4 0.59 0.22 1.0\n", + "cif_p1": "data_K3BN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5\n_cell_length_b 8.82\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BN2\n_chemical_formula_sum 'K12 B4 N8'\n_cell_volume 485.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.96 0.99 1.0\n K K1 1 0.75 0.46 0.51 1.0\n K K2 1 0.75 0.04 0.01 1.0\n K K3 1 0.25 0.54 0.49 1.0\n K K4 1 0.24 0.53 0.88 1.0\n K K5 1 0.76 0.03 0.62 1.0\n K K6 1 0.76 0.47 0.12 1.0\n K K7 1 0.24 0.97 0.38 1.0\n K K8 1 0.74 0.7 0.81 1.0\n K K9 1 0.26 0.2 0.69 1.0\n K K10 1 0.26 0.3 0.19 1.0\n K K11 1 0.74 0.8 0.31 1.0\n B B12 1 0.21 0.82 0.68 1.0\n B B13 1 0.79 0.32 0.82 1.0\n B B14 1 0.79 0.18 0.32 1.0\n B B15 1 0.21 0.68 0.18 1.0\n N N16 1 0.4 0.91 0.72 1.0\n N N17 1 0.6 0.41 0.78 1.0\n N N18 1 0.6 0.09 0.28 1.0\n N N19 1 0.4 0.59 0.22 1.0\n N N20 1 0.02 0.74 0.63 1.0\n N N21 1 0.98 0.24 0.87 1.0\n N N22 1 0.98 0.26 0.37 1.0\n N N23 1 0.02 0.76 0.13 1.0\n", + "zmatrix": "K\nK 1 7.7\nK 2 5.8 1 157\nK 2 3.3 1 44 3 0\nK 4 3.6 1 40 2 93\nK 2 3.9 4 100 3 -68\nK 2 3.6 3 40 4 -93\nK 4 3.9 2 100 1 68\nK 2 3.5 4 67 5 -43\nK 5 3.4 4 59 6 -33\nK 4 3.5 2 67 7 43\nK 7 3.4 2 59 8 33\nB 1 3.0 8 25 4 -11\nB 2 3.0 6 53 9 5\nB 3 3.0 6 25 2 11\nB 4 3.0 8 53 11 -5\nN 13 1.4 9 51 1 67\nN 14 1.4 10 51 9 0\nN 15 1.4 11 51 3 -67\nN 16 1.4 12 51 11 0\nN 13 1.4 17 180 5 34\nN 14 1.4 18 180 6 34\nN 15 1.4 19 180 7 -34\nN 16 1.4 20 180 8 -34", + "mbid": "mb-log-kvrh-09234", + "atom_sequences": "K K K K K K K K K K K K B B B B N N N N N N N N", + "atom_sequences_plusplus": "K K K K K K K K K K K K B B B B N N N N N N N N 6.5 8.82 9.08 90 111 90", + "crystal_text_llm": "6.5 8.8 9.1\n90 111 90\nK\n0.25 0.96 0.99\nK\n0.75 0.46 0.51\nK\n0.75 0.04 0.01\nK\n0.25 0.54 0.49\nK\n0.24 0.53 0.88\nK\n0.76 0.03 0.62\nK\n0.76 0.47 0.12\nK\n0.24 0.97 0.38\nK\n0.74 0.70 0.81\nK\n0.26 0.20 0.69\nK\n0.26 0.30 0.19\nK\n0.74 0.80 0.31\nB\n0.21 0.82 0.68\nB\n0.79 0.32 0.82\nB\n0.79 0.18 0.32\nB\n0.21 0.68 0.18\nN\n0.40 0.91 0.72\nN\n0.60 0.41 0.78\nN\n0.60 0.09 0.28\nN\n0.40 0.59 0.22\nN\n0.02 0.74 0.63\nN\n0.98 0.24 0.87\nN\n0.98 0.26 0.37\nN\n0.02 0.76 0.13", + "slices": "K K K K K K K K K K K K B B B B N N N N N N N N 0 20 o o o 0 12 o o o 0 23 o o + 0 15 o o + 0 21 - + o 0 7 o o + 0 2 - + + 0 2 o + + 0 16 o o o 0 9 o + o 0 18 o + + 0 10 o + + 1 17 o o o 1 19 o o o 1 11 o o o 1 8 o o o 1 3 o o o 1 3 + o o 1 22 o o o 1 14 o o o 1 21 o o o 1 13 o o o 1 6 o o o 1 20 + o o 2 16 o - - 2 8 o - - 2 11 o - o 2 18 o o o 2 5 o o - 2 23 + - o 2 21 o o - 2 13 o o - 2 22 o o o 2 14 o o o 3 22 - o o 3 4 o o o 3 23 o o o 3 15 o o o 3 20 o o o 3 12 o o o 3 10 o o o 3 17 o o o 3 9 o o o 3 19 o o o 4 21 - o o 4 13 - o o 4 20 o o o 4 12 o o o 4 23 o o + 4 15 o o + 4 8 - o o 4 17 o o o 4 9 o o o 4 10 o o + 4 6 o o + 4 19 o o + 5 11 o - o 5 7 o - o 5 16 o - o 5 8 o - o 5 18 o o o 5 20 + - o 5 12 + - o 5 9 + o o 5 22 o o o 5 14 o o o 5 21 o o o 5 13 o o o 6 17 o o - 6 8 o o - 6 19 o o o 6 11 o o o 6 10 + o o 6 21 o o - 6 13 o o - 6 22 o o o 6 14 o o o 6 23 + o o 6 15 + o o 7 23 o o o 7 15 o o o 7 20 o o o 7 12 o o o 7 11 - o o 7 22 - + o 7 14 - + o 7 16 o o o 7 18 o + o 7 10 o + o 7 9 o + o 8 17 o o o 8 16 o o o 8 12 o o o 8 13 o o o 8 20 + o o 8 23 + o + 9 12 o - o 9 22 - o o 9 21 - o o 9 16 o - o 9 17 o o o 9 13 o o o 10 21 - o - 10 22 - o o 10 15 o o o 10 18 o o o 10 14 o o o 10 19 o o o 11 19 o o o 11 15 o o o 11 18 o + o 11 23 + o o 11 20 + o o 11 14 o + o 12 20 o o o 12 16 o o o 13 17 o o o 13 21 o o o 14 18 o o o 14 22 o o o 15 23 o o o 15 19 o o o " + }, + { + "local_env": "P6_3/mmc\nZn (2d) [Pd]1234[Pd]567[Pd]891[Zn]1%1045[Pd]45%11[Pd@@]%122[Pd@@]34[Pd@]27[Pd@]36[Pd@]48[Pd@]9%12[Pd]154[Pd]%10%1123\nPd (6h) [Zn@@]123[Pd@]45[Pd@@]61[Pd@@]17[Pd@@]85[Pd]59%10[Pd]%1134[Pd]34%125[Pd]5%132[Zn]613[Pd]%12%13([Zn]9%1145)[Zn@]78%10", + "composition": "Pd6Zn2", + "cif_symmetrized": "data_ZnPd3\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural ZnPd3\n_chemical_formula_sum 'Zn2 Pd6'\n_cell_volume 121.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.33 0.67 0.75 1.0\n Pd Pd1 6 0.17 0.34 0.25 1.0\n", + "cif_p1": "data_ZnPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPd3\n_chemical_formula_sum 'Zn2 Pd6'\n_cell_volume 121.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.33 0.67 0.75 1.0\n Zn Zn1 1 0.67 0.33 0.25 1.0\n Pd Pd2 1 0.17 0.34 0.25 1.0\n Pd Pd3 1 0.66 0.83 0.25 1.0\n Pd Pd4 1 0.17 0.83 0.25 1.0\n Pd Pd5 1 0.83 0.66 0.75 1.0\n Pd Pd6 1 0.34 0.17 0.75 1.0\n Pd Pd7 1 0.83 0.17 0.75 1.0\n", + "zmatrix": "Zn\nZn 1 3.9\nPd 1 2.8 2 45\nPd 1 2.8 3 60 2 55\nPd 1 2.8 4 60 3 -71\nPd 2 2.8 4 60 1 -55\nPd 2 2.8 6 60 3 -55\nPd 2 2.8 7 60 6 71", + "mbid": "mb-log-kvrh-09235", + "atom_sequences": "Zn Zn Pd Pd Pd Pd Pd Pd", + "atom_sequences_plusplus": "Zn Zn Pd Pd Pd Pd Pd Pd 5.58 5.58 4.49 90 90 120", + "crystal_text_llm": "5.6 5.6 4.5\n90 90 119\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nPd\n0.17 0.34 0.25\nPd\n0.66 0.83 0.25\nPd\n0.17 0.83 0.25\nPd\n0.83 0.66 0.75\nPd\n0.34 0.17 0.75\nPd\n0.83 0.17 0.75", + "slices": "Zn Zn Pd Pd Pd Pd Pd Pd 0 7 - o o 0 7 o + o 0 5 - o o 0 5 o o o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 2 o o o 1 2 + o o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 7 o + - 3 7 o + o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o " + }, + { + "local_env": "Pnma\nZr (4b) [S][Zr]([S])([S])([S])([S])[S]\nS (4c) [Ca]S([Zr])([Zr])[Ca]\nCa (4c) [S][Ca][S].[S].[S].[S].[S].[S].[S]\nS (8d) [Ca][Zr]S([Zr])([Ca])[Ca]", + "composition": "Ca4S12Zr4", + "cif_symmetrized": "data_CaZrS3\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 7.08\n_cell_length_b 9.66\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural CaZrS3\n_chemical_formula_sum 'Ca4 Zr4 S12'\n_cell_volume 450.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 4 0.09 0.25 0.03 1.0\n Zr Zr1 4 0.0 0.0 0.5 1.0\n S S2 8 0.19 0.56 0.82 1.0\n S S3 4 0.03 0.75 0.37 1.0\n", + "cif_p1": "data_CaZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59\n_cell_length_b 7.08\n_cell_length_c 9.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrS3\n_chemical_formula_sum 'Ca4 Zr4 S12'\n_cell_volume 450.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.03 0.09 0.25 1.0\n Ca Ca13 1 0.53 0.41 0.75 1.0\n Ca Ca14 1 0.47 0.59 0.25 1.0\n Ca Ca15 1 0.97 0.91 0.75 1.0\n Zr Zr16 1 0.5 0.0 0.0 1.0\n Zr Zr17 1 0.0 0.5 0.0 1.0\n Zr Zr18 1 0.0 0.5 0.5 1.0\n Zr Zr19 1 0.5 0.0 0.5 1.0\n S S0 1 0.82 0.19 0.56 1.0\n S S1 1 0.32 0.31 0.44 1.0\n S S2 1 0.68 0.69 0.94 1.0\n S S3 1 0.18 0.81 0.06 1.0\n S S4 1 0.18 0.81 0.44 1.0\n S S5 1 0.68 0.69 0.56 1.0\n S S6 1 0.32 0.31 0.06 1.0\n S S7 1 0.82 0.19 0.94 1.0\n S S8 1 0.63 0.97 0.25 1.0\n S S9 1 0.13 0.53 0.75 1.0\n S S10 1 0.87 0.47 0.25 1.0\n S S11 1 0.37 0.03 0.75 1.0\n", + "zmatrix": "Ca\nCa 1 6.3\nCa 1 4.5 2 53\nCa 2 4.5 3 81 1 -180\nZr 1 4.0 3 69 2 -117\nZr 1 3.8 3 56 5 -89\nZr 1 3.8 3 56 2 53\nZr 2 3.8 1 37 5 -51\nS 8 2.6 2 53 3 83\nS 7 2.6 8 20 3 4\nS 2 2.9 4 40 9 142\nS 6 2.6 3 49 7 105\nS 7 2.6 3 49 12 -66\nS 2 2.9 4 40 3 -2\nS 6 2.6 5 20 3 -4\nS 2 3.0 9 73 11 -62\nS 3 2.8 13 76 12 79\nS 7 2.6 2 39 13 -98\nS 3 2.8 9 49 14 99\nS 8 2.6 2 49 9 130", + "mbid": "mb-log-kvrh-09238", + "atom_sequences": "Ca Ca Ca Ca Zr Zr Zr Zr S S S S S S S S S S S S", + "atom_sequences_plusplus": "Ca Ca Ca Ca Zr Zr Zr Zr S S S S S S S S S S S S 6.59 7.08 9.66 90 90 90", + "crystal_text_llm": "6.6 7.1 9.7\n90 90 90\nCa\n0.03 0.09 0.25\nCa\n0.53 0.41 0.75\nCa\n0.47 0.59 0.25\nCa\n0.97 0.91 0.75\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nS\n0.82 0.19 0.56\nS\n0.32 0.31 0.44\nS\n0.68 0.69 0.94\nS\n0.18 0.81 0.06\nS\n0.18 0.81 0.44\nS\n0.68 0.69 0.56\nS\n0.32 0.31 0.06\nS\n0.82 0.19 0.94\nS\n0.63 0.97 0.25\nS\n0.13 0.53 0.75\nS\n0.87 0.47 0.25\nS\n0.37 0.03 0.75", + "slices": "Ca Ca Ca Ca Zr Zr Zr Zr S S S S S S S S S S S S 0 16 - - o 0 15 - o - 0 18 - o o 0 8 - o o 0 11 o - o 0 12 o - o 0 14 o o o 0 9 o o o 1 9 o o o 1 14 o o + 1 19 o o o 1 17 o o o 1 8 o o o 1 15 o o o 1 13 o o o 1 10 o o o 2 14 o o o 2 9 o o o 2 11 o o o 2 12 o o o 2 18 o o o 2 10 o o - 2 16 o o o 2 13 o o o 3 13 o o o 3 10 o o o 3 8 o + o 3 15 o + o 3 12 + o o 3 11 + o + 3 17 + o o 3 19 + + o 4 11 o - o 4 19 o o - 4 14 o o o 4 10 o - - 4 16 o - o 4 15 o o - 5 15 - o - 5 18 - o o 5 10 - o - 5 14 o o o 5 17 o o - 5 11 o o o 6 18 - o o 6 8 - o o 6 13 - o o 6 9 o o o 6 12 o o o 6 17 o o o 7 12 o - o 7 9 o o o 7 19 o o o 7 16 o - o 7 13 o - o 7 8 o o o " + }, + { + "local_env": "Pmmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1e) [Cu]O[Cu]\nY (1h) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nO (2q) [Cu]O[Cu]\nCu (2q) [O][Cu]([O])([O])([O])[O]\nO (2r) O1[Cu]2[Y]3[Cu]1[Y]23\nO (2s) O1[Cu]2[Y]3[Cu]1[Y]23\nBa (2t) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]", + "composition": "Ba2Cu3O7Y", + "cif_symmetrized": "data_Ba2YCu3O7\n_symmetry_space_group_name_H-M Pmmm\n_cell_length_a 3.84\n_cell_length_b 3.93\n_cell_length_c 11.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 47\n_chemical_formula_structural Ba2YCu3O7\n_chemical_formula_sum 'Ba2 Y1 Cu3 O7'\n_cell_volume 178.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.5 0.5 0.18 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n Cu Cu2 2 0.0 0.0 0.35 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O4 2 0.0 0.0 0.16 1.0\n O O5 2 0.0 0.5 0.38 1.0\n O O6 2 0.5 0.0 0.38 1.0\n O O7 1 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Ba2YCu3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.93\n_cell_length_c 11.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YCu3O7\n_chemical_formula_sum 'Ba2 Y1 Cu3 O7'\n_cell_volume 178.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.5 0.5 0.82 1.0\n Ba Ba12 1 0.5 0.5 0.18 1.0\n Y Y10 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.65 1.0\n Cu Cu8 1 0.0 0.0 0.35 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.5 0.0 0.62 1.0\n O O2 1 0.5 0.0 0.38 1.0\n O O3 1 0.0 0.5 0.62 1.0\n O O4 1 0.0 0.5 0.38 1.0\n O O5 1 0.0 0.0 0.84 1.0\n O O6 1 0.0 0.0 0.16 1.0\n", + "zmatrix": "Ba\nBa 1 7.6\nY 1 3.8 2 0\nCu 3 3.2 1 58 2 0\nCu 3 3.2 2 58 4 0\nCu 2 3.5 5 74 3 -180\nO 6 2.0 2 56 5 122\nO 4 1.9 3 48 1 -72\nO 5 1.9 3 48 8 -73\nO 4 2.0 3 47 8 142\nO 5 2.0 3 47 9 -142\nO 4 2.3 1 53 8 127\nO 6 1.9 5 0 7 0", + "mbid": "mb-log-kvrh-09254", + "atom_sequences": "Ba Ba Y Cu Cu Cu O O O O O O O", + "atom_sequences_plusplus": "Ba Ba Y Cu Cu Cu O O O O O O O 3.84 3.93 11.82 90 90 90", + "crystal_text_llm": "3.8 3.9 11.8\n90 90 90\nBa\n0.50 0.50 0.82\nBa\n0.50 0.50 0.18\nY\n0.50 0.50 0.50\nCu\n0.00 0.00 0.65\nCu\n0.00 0.00 0.35\nCu\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.62\nO\n0.50 0.00 0.38\nO\n0.00 0.50 0.62\nO\n0.00 0.50 0.38\nO\n0.00 0.00 0.84\nO\n0.00 0.00 0.16", + "slices": "Ba Ba Y Cu Cu Cu O O O O O O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 11 o o o 0 11 o + o 0 11 + o o 0 11 + + o 0 9 o o o 0 9 + o o 0 6 o o + 0 6 + o + 0 7 o o o 0 7 o + o 1 12 o o o 1 12 o + o 1 12 + o o 1 12 + + o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 6 o o o 1 6 + o o 1 10 o o o 1 10 + o o 1 8 o o o 1 8 o + o 2 10 o o o 2 10 + o o 2 9 o o o 2 9 + o o 2 8 o o o 2 8 o + o 2 7 o o o 2 7 o + o 3 7 - o o 3 7 o o o 3 9 o - o 3 9 o o o 3 11 o o o 4 8 - o o 4 8 o o o 4 10 o - o 4 10 o o o 4 12 o o o 5 6 o - o 5 6 o o o 5 11 o o - 5 12 o o o " + }, + { + "local_env": "P4/mmm\nHf (1a) [Ga][Ga]([Ga]1[Ga]2[Ga]3[Hf]4561[Ga]2[Ga]3[Ga]6[Ga]([Ga]4)[Ga]5)[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Hf@]23[Ga][Hf@@]41[Ga][Hf@@]15[Ga]4[Ga]4[Ga]3[Hf@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Hf]452[Ni]263[Ga]5[Ga]4[Ga]3[Hf]4[Ga]1[Ni]134[Ga]2[Ga]61", + "composition": "Ga5HfNi", + "cif_symmetrized": "data_HfGa5Ni\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HfGa5Ni\n_chemical_formula_sum 'Hf1 Ga5 Ni1'\n_cell_volume 115.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HfGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa5Ni\n_chemical_formula_sum 'Hf1 Ga5 Ni1'\n_cell_volume 115.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.0 0.5 0.7 1.0\n Ga Ga3 1 0.5 0.0 0.3 1.0\n Ga Ga4 1 0.5 0.0 0.7 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nGa 1 2.9\nGa 2 2.6 1 133\nGa 1 2.9 2 63 3 -56\nGa 4 2.6 3 48 2 180\nGa 2 2.9 4 59 1 -75\nNi 2 2.5 3 58 4 45", + "mbid": "mb-log-kvrh-09256", + "atom_sequences": "Hf Ga Ga Ga Ga Ga Ni", + "atom_sequences_plusplus": "Hf Ga Ga Ga Ga Ga Ni 4.21 4.21 6.5 90 90 90", + "crystal_text_llm": "4.2 4.2 6.5\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.00 0.50 0.30\nGa\n0.00 0.50 0.70\nGa\n0.50 0.00 0.30\nGa\n0.50 0.00 0.70\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", + "slices": "Hf Ga Ga Ga Ga Ga Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "R-3m\nNb (1a) [S][Nb]([S])([S])([S])([S])[S]\nS (2c) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", + "composition": "NbS2", + "cif_symmetrized": "data_NbS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 20.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb3 S6'\n_cell_volume 198.12\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 3 0.0 0.0 0.0 1.0\n S S1 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 28.14\n_cell_angle_beta 28.14\n_cell_angle_gamma 28.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 66.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.0 0.0 0.0 1.0\n S S0 1 0.74 0.74 0.74 1.0\n S S1 1 0.26 0.26 0.26 1.0\n", + "zmatrix": "Nb\nS 1 14.9\nS 1 5.1 2 0", + "mbid": "mb-log-kvrh-09262", + "atom_sequences": "Nb S S", + "atom_sequences_plusplus": "Nb S S 6.95 6.95 6.95 28 28 28", + "crystal_text_llm": "7.0 7.0 7.0\n28 28 28\nNb\n0.00 0.00 0.00\nS\n0.74 0.74 0.74\nS\n0.26 0.26 0.26", + "slices": "Nb S S 0 2 o - o 0 2 - o o 0 2 o o - 0 1 - - o 0 1 o - - 0 1 - o - " + }, + { + "local_env": "Pm-3m\nCe (1a) [Zn]12[Ce@]34[Zn]5[Ce@@]61[Zn@@]17[Ce@]85[Zn@@]53[Ce]39%101[Zn@@]14[Ce@@]42[Zn@@]63[Ce@@]27[Zn@@]94[Ce@@]51[Zn@]8%102\nZn (1b) [Zn@@]123[Ce]4567[Ce]89%101[Ce]1%11%122[Ce]2%1334[Zn@@]35[Ce]45%14%15[Zn@]68[Ce]68%14([Zn]79124)[Zn@@]%10%11[Ce]126[Zn@@]%12%13[Ce]351[Zn@]%1582", + "composition": "CeZn", + "cif_symmetrized": "data_CeZn\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeZn\n_chemical_formula_sum 'Ce1 Zn1'\n_cell_volume 47.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CeZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeZn\n_chemical_formula_sum 'Ce1 Zn1'\n_cell_volume 47.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ce\nZn 1 3.1", + "mbid": "mb-log-kvrh-09266", + "atom_sequences": "Ce Zn", + "atom_sequences_plusplus": "Ce Zn 3.61 3.61 3.61 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nCe\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", + "slices": "Ce Zn 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "C2\nO (2c) [N]=O\nAg (2c) [N][Ag][O].[O].[O].[O].[O]\nO (2c) [N][O]\nN (2c) [O][N][O]", + "composition": "Ag2N2O4", + "cif_symmetrized": "data_AgNO2\n_symmetry_space_group_name_H-M C2\n_cell_length_a 7.73\n_cell_length_b 5.07\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 118.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural AgNO2\n_chemical_formula_sum 'Ag4 N4 O8'\n_cell_volume 259.04\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.2 0.76 0.71 1.0\n N N1 4 0.18 0.19 0.74 1.0\n O O2 4 0.11 0.29 0.84 1.0\n O O3 4 0.24 0.34 0.66 1.0\n", + "cif_p1": "data_AgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 7.08\n_cell_angle_alpha 99.91\n_cell_angle_beta 102.69\n_cell_angle_gamma 113.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgNO2\n_chemical_formula_sum 'Ag2 N2 O4'\n_cell_volume 129.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.75 0.44 0.71 1.0\n Ag Ag1 1 0.73 0.04 0.29 1.0\n N N2 1 0.38 0.99 0.74 1.0\n N N3 1 0.25 0.63 0.26 1.0\n O O4 1 0.97 0.6 0.16 1.0\n O O5 1 0.25 0.42 0.34 1.0\n O O6 1 0.07 0.9 0.66 1.0\n O O7 1 0.45 0.82 0.84 1.0\n", + "zmatrix": "Ag\nAg 1 3.2\nN 1 3.6 2 122\nN 3 3.4 1 70 2 2\nO 2 2.8 4 59 1 -112\nO 4 1.3 1 35 3 -113\nO 3 1.3 4 75 6 -101\nO 3 1.2 7 117 1 -48", + "mbid": "mb-log-kvrh-09269", + "atom_sequences": "Ag Ag N N O O O O", + "atom_sequences_plusplus": "Ag Ag N N O O O O 4.62 4.62 7.08 99 102 113", + "crystal_text_llm": "4.6 4.6 7.1\n99 102 113\nAg\n0.75 0.44 0.71\nAg\n0.73 0.04 0.29\nN\n0.38 0.99 0.74\nN\n0.25 0.63 0.26\nO\n0.97 0.60 0.16\nO\n0.25 0.42 0.34\nO\n0.07 0.90 0.66\nO\n0.45 0.82 0.84", + "slices": "Ag Ag N N O O O O 0 2 o - o 0 6 + o o 1 3 o - o 1 5 + o o 2 6 o o o 2 7 o o o 3 4 - o o 3 5 o o o " + }, + { + "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nDy (1a)", + "composition": "B6Dy", + "cif_symmetrized": "data_DyB6\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural DyB6\n_chemical_formula_sum 'Dy1 B6'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n B B1 6 0.2 0.5 0.5 1.0\n", + "cif_p1": "data_DyB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyB6\n_chemical_formula_sum 'Dy1 B6'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.8 0.5 1.0\n B B3 1 0.5 0.2 0.5 1.0\n B B4 1 0.8 0.5 0.5 1.0\n B B5 1 0.5 0.5 0.2 1.0\n B B6 1 0.5 0.5 0.8 1.0\n", + "zmatrix": "Dy\nB 1 3.0\nB 2 1.7 1 132\nB 2 1.7 3 90 1 67\nB 3 1.7 4 45 2 -180\nB 2 1.7 4 60 3 55\nB 3 1.7 5 60 2 55", + "mbid": "mb-log-kvrh-09274", + "atom_sequences": "Dy B B B B B B", + "atom_sequences_plusplus": "Dy B B B B B B 4.09 4.09 4.09 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nDy\n0.00 0.00 0.00\nB\n0.20 0.50 0.50\nB\n0.50 0.80 0.50\nB\n0.50 0.20 0.50\nB\n0.80 0.50 0.50\nB\n0.50 0.50 0.20\nB\n0.50 0.50 0.80", + "slices": "Dy B B B B B B 0 6 - - - 0 6 - o - 0 6 o - - 0 6 o o - 0 4 - - - 0 4 - - o 0 4 - o - 0 4 - o o 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 4 - o o 1 3 o o o 1 5 o o o 1 6 o o o 1 2 o o o 2 5 o o o 2 6 o o o 2 4 o o o 2 3 o + o 3 5 o o o 3 6 o o o 3 4 o o o 4 5 o o o 4 6 o o o 5 6 o o - " + }, + { + "local_env": "C2/m\nNb (1a) [S][Nb]([S])([S])([S])([S])[S]\nS (2i) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", + "composition": "NbS2", + "cif_symmetrized": "data_NbS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 62.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n S S1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.37\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.89\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 62.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n S S1 1 0.33 0.67 0.25 1.0\n S S2 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Nb\nS 1 2.5\nS 2 3.8 1 109", + "mbid": "mb-log-kvrh-09279", + "atom_sequences": "Nb S S", + "atom_sequences_plusplus": "Nb S S 3.38 3.37 6.31 90 89 119", + "crystal_text_llm": "3.4 3.4 6.3\n90 89 119\nNb\n0.00 0.00 0.00\nS\n0.33 0.67 0.25\nS\n0.67 0.33 0.75", + "slices": "Nb S S 0 2 - - - 0 2 - o - 0 2 o o - 0 1 - - o 0 1 o - o 0 1 o o o " + }, + { + "local_env": "Pm-3m\nGa (1a) [Ga]12[Ni]3456[Ni@]71[Ni]189%10[Ga]5[Ni]5%1161[Ga]4[Ni]1423[Ga]2[Ni@@]37[Ga]8[Ni@]%103[Ga]9[Ni]%1142[Ga]51\nNi (1b) [Ni]1[Ga]2[Ni]3[Ga]4[Ni@@]52[Ga]1[Ni@]12[Ga]5[Ni]5[Ga]1[Ni@@]16[Ga]3[Ni@]4([Ga]21)[Ga]56", + "composition": "GaNi", + "cif_symmetrized": "data_GaNi\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.91\n_cell_length_b 2.91\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural GaNi\n_chemical_formula_sum 'Ga1 Ni1'\n_cell_volume 24.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_GaNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 2.91\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNi\n_chemical_formula_sum 'Ga1 Ni1'\n_cell_volume 24.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ga\nNi 1 2.5", + "mbid": "mb-log-kvrh-09287", + "atom_sequences": "Ga Ni", + "atom_sequences_plusplus": "Ga Ni 2.91 2.91 2.91 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nGa\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50", + "slices": "Ga Ni 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "I4/mmm\nTl (1a) [S].[S].[S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl]\nNi (2d) [Ni]1[S@]2[Ni]3[Ni]4562[S@@]1[Ni]4[S@@]6[Ni][S@@]35\nS (2e) [Ni]12[Ni]3S42[Ni]1[Ni]34", + "composition": "Ni2S2Tl", + "cif_symmetrized": "data_Tl(NiS)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 12.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(NiS)2\n_chemical_formula_sum 'Tl2 Ni4 S4'\n_cell_volume 182.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Ni Ni1 4 0.0 0.5 0.25 1.0\n S S2 4 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_Tl(NiS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.89\n_cell_angle_alpha 105.99\n_cell_angle_beta 105.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(NiS)2\n_chemical_formula_sum 'Tl1 Ni2 S2'\n_cell_volume 91.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n S S3 1 0.34 0.34 0.69 1.0\n S S4 1 0.66 0.66 0.31 1.0\n", + "zmatrix": "Tl\nNi 1 3.7\nNi 2 2.7 1 69\nS 3 2.2 2 53 1 -109\nS 2 2.2 3 53 1 -71", + "mbid": "mb-log-kvrh-09291", + "atom_sequences": "Tl Ni Ni S S", + "atom_sequences_plusplus": "Tl Ni Ni S S 3.8 3.8 6.89 105 105 90", + "crystal_text_llm": "3.8 3.8 6.9\n105 105 89\nTl\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nS\n0.34 0.34 0.69\nS\n0.66 0.66 0.31", + "slices": "Tl Ni Ni S S 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 0 o + o 0 0 + o o 1 4 - o o 1 4 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 3 o o o 2 3 + o o " + }, + { + "local_env": "R-3\nMn (2c) F[Mn](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F].[F].[F]\nF (6f) [Li][Mn][Mn].[Li]F", + "composition": "F6Li2Mn2", + "cif_symmetrized": "data_LiMnF3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 14.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural LiMnF3\n_chemical_formula_sum 'Li6 Mn6 F18'\n_cell_volume 354.97\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 6 0.0 0.0 0.14 1.0\n Mn Mn1 6 0.0 0.0 0.35 1.0\n F F2 18 0.01 0.31 0.75 1.0\n", + "cif_p1": "data_LiMnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.66\n_cell_length_c 5.37\n_cell_angle_alpha 118.31\n_cell_angle_beta 60.0\n_cell_angle_gamma 118.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnF3\n_chemical_formula_sum 'Li2 Mn2 F6'\n_cell_volume 118.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.43 0.14 1.0\n Li Li1 1 0.86 0.57 0.86 1.0\n Mn Mn2 1 0.65 0.94 0.65 1.0\n Mn Mn3 1 0.35 0.06 0.35 1.0\n F F4 1 0.24 0.75 0.56 1.0\n F F5 1 0.05 0.25 0.76 1.0\n F F6 1 0.44 0.25 0.05 1.0\n F F7 1 0.56 0.75 0.95 1.0\n F F8 1 0.95 0.75 0.24 1.0\n F F9 1 0.76 0.25 0.44 1.0\n", + "zmatrix": "Li\nLi 1 6.2\nMn 2 3.6 1 35\nMn 1 3.6 2 35 3 180\nF 3 2.1 1 26 4 -112\nF 4 2.1 5 54 1 -119\nF 1 2.0 4 31 5 113\nF 2 2.0 3 31 6 -57\nF 3 2.1 7 54 5 -155\nF 4 2.1 2 26 8 146", + "mbid": "mb-log-kvrh-09293", + "atom_sequences": "Li Li Mn Mn F F F F F F", + "atom_sequences_plusplus": "Li Li Mn Mn F F F F F F 5.37 5.66 5.37 118 60 118", + "crystal_text_llm": "5.4 5.7 5.4\n118 59 118\nLi\n0.14 0.43 0.14\nLi\n0.86 0.57 0.86\nMn\n0.65 0.94 0.65\nMn\n0.35 0.06 0.35\nF\n0.24 0.75 0.56\nF\n0.05 0.25 0.76\nF\n0.44 0.25 0.05\nF\n0.56 0.75 0.95\nF\n0.95 0.75 0.24\nF\n0.76 0.25 0.44", + "slices": "Li Li Mn Mn F F F F F F 0 5 o o - 0 9 - o o 0 8 - o o 0 4 o o o 0 6 o o o 0 7 o o - 1 6 o o + 1 7 o o o 1 9 o o o 1 5 + o o 1 4 + o o 1 8 o o + 2 4 o o o 2 7 o o o 2 6 o + + 2 8 o o o 2 9 o + o 2 5 + + o 3 8 - - o 3 4 o - o 3 5 o o o 3 7 o - - 3 6 o o o 3 9 o o o " + }, + { + "local_env": "P-1\nO (2i) [Cu]O[Mo]\nO (2i) [Cu]O[Mo](O[Mo])[O]\nO (2i) [Cu]O[Mo].[Cu]\nO (2i) [Mo]O[Mo]\nCu (2i) [O][Cu]([O])([O])[O].[O].[O]\nMo (2i) [O][Mo]([O])([O])([O])([O])[O]", + "composition": "Cu2Mo2O8", + "cif_symmetrized": "data_CuMoO4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 4.81\n_cell_length_b 4.95\n_cell_length_c 6.04\n_cell_angle_alpha 86.97\n_cell_angle_beta 79.77\n_cell_angle_gamma 85.62\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu2 Mo2 O8'\n_cell_volume 141.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.49 0.75 0.16 1.0\n Mo Mo1 2 0.03 0.74 0.67 1.0\n O O2 2 0.21 0.57 0.38 1.0\n O O3 2 0.22 0.04 0.59 1.0\n O O4 2 0.25 0.57 0.85 1.0\n O O5 2 0.27 0.1 0.12 1.0\n", + "cif_p1": "data_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.95\n_cell_length_c 6.04\n_cell_angle_alpha 86.97\n_cell_angle_beta 79.77\n_cell_angle_gamma 85.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu2 Mo2 O8'\n_cell_volume 141.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49 0.75 0.16 1.0\n Cu Cu1 1 0.51 0.25 0.84 1.0\n Mo Mo2 1 0.97 0.26 0.33 1.0\n Mo Mo3 1 0.03 0.74 0.67 1.0\n O O4 1 0.73 0.9 0.88 1.0\n O O5 1 0.79 0.43 0.62 1.0\n O O6 1 0.75 0.43 0.15 1.0\n O O7 1 0.25 0.57 0.85 1.0\n O O8 1 0.22 0.04 0.59 1.0\n O O9 1 0.78 0.96 0.41 1.0\n O O10 1 0.21 0.57 0.38 1.0\n O O11 1 0.27 0.1 0.12 1.0\n", + "zmatrix": "Cu\nCu 1 4.7\nMo 1 3.5 2 47\nMo 2 3.5 1 47 3 180\nO 2 3.5 4 69 3 82\nO 2 1.9 3 29 5 -4\nO 3 1.8 1 21 6 165\nO 4 1.8 2 21 6 -110\nO 2 2.6 8 87 6 -101\nO 1 2.6 5 27 6 -111\nO 1 1.9 4 29 7 58\nO 9 2.8 11 61 7 -61", + "mbid": "mb-log-kvrh-09296", + "atom_sequences": "Cu Cu Mo Mo O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Mo Mo O O O O O O O O 4.81 4.95 6.04 86 79 85", + "crystal_text_llm": "4.8 5.0 6.0\n86 79 85\nCu\n0.49 0.75 0.16\nCu\n0.51 0.25 0.84\nMo\n0.97 0.26 0.33\nMo\n0.03 0.74 0.67\nO\n0.73 0.90 0.88\nO\n0.79 0.43 0.62\nO\n0.75 0.43 0.15\nO\n0.25 0.57 0.85\nO\n0.22 0.04 0.59\nO\n0.78 0.96 0.41\nO\n0.21 0.57 0.38\nO\n0.27 0.10 0.12", + "slices": "Cu Cu Mo Mo O O O O O O O O 0 10 o o o 0 11 o + o 0 6 o o o 0 4 o o - 1 11 o o + 1 7 o o o 1 4 o - o 1 5 o o o 2 9 o - o 2 6 o o o 2 5 o o o 2 11 + o o 2 10 + o o 3 5 - o o 3 4 - o o 3 10 o o o 3 7 o o o 3 8 o + o " + }, + { + "local_env": "I4_1md\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nRh (2a) [O][Rh]([O])([O])([O])([O])[O]\nO (4b) [Nb]O[Rh].[Nb]\nO (4b) [Rh][Nb]O[Rh]", + "composition": "Nb2O8Rh2", + "cif_symmetrized": "data_NbRhO4\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural NbRhO4\n_chemical_formula_sum 'Nb4 Rh4 O16'\n_cell_volume 281.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.0 0.0 0.52 1.0\n Rh Rh1 4 0.0 0.0 1.0 1.0\n O O2 8 0.0 0.29 0.99 1.0\n O O3 8 0.0 0.31 0.51 1.0\n", + "cif_p1": "data_NbRhO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 73.52\n_cell_angle_beta 106.48\n_cell_angle_gamma 64.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRhO4\n_chemical_formula_sum 'Nb2 Rh2 O8'\n_cell_volume 140.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.77 0.73 0.5 1.0\n Nb Nb1 1 0.52 0.48 0.0 1.0\n Rh Rh2 1 0.25 0.25 0.5 1.0\n Rh Rh3 1 1.0 0.0 0.0 1.0\n O O4 1 0.06 0.74 0.81 1.0\n O O5 1 0.53 0.26 0.79 1.0\n O O6 1 0.51 0.8 0.69 1.0\n O O7 1 0.99 0.31 0.71 1.0\n O O8 1 0.99 0.72 0.29 1.0\n O O9 1 0.51 0.19 0.31 1.0\n O O10 1 0.45 0.74 0.19 1.0\n O O11 1 0.94 0.26 0.21 1.0\n", + "zmatrix": "Nb\nNb 1 3.7\nRh 2 3.8 1 80\nRh 2 2.9 1 114 3 -114\nO 3 3.6 1 67 2 -149\nO 3 2.0 5 53 1 50\nO 1 2.1 6 51 5 17\nO 1 1.9 6 51 7 141\nO 1 1.9 8 92 2 -72\nO 3 2.0 2 24 6 -92\nO 2 2.1 1 26 9 -131\nO 2 1.9 4 46 9 -22", + "mbid": "mb-log-kvrh-09301", + "atom_sequences": "Nb Nb Rh Rh O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Rh Rh O O O O O O O O 5.69 5.69 5.69 73 106 64", + "crystal_text_llm": "5.7 5.7 5.7\n73 106 64\nNb\n0.77 0.73 0.50\nNb\n0.52 0.48 0.00\nRh\n0.25 0.25 0.50\nRh\n1.00 0.00 0.00\nO\n0.06 0.74 0.81\nO\n0.53 0.26 0.79\nO\n0.51 0.80 0.69\nO\n0.99 0.31 0.71\nO\n0.99 0.72 0.29\nO\n0.51 0.19 0.31\nO\n0.45 0.74 0.19\nO\n0.94 0.26 0.21", + "slices": "Nb Nb Rh Rh O O O O O O O O 0 7 o o o 0 10 o o o 0 9 o + o 0 6 o o o 0 8 o o o 0 4 + o o 1 5 o o - 1 9 o o o 1 4 o o - 1 11 o o o 1 6 o o - 1 10 o o o 2 11 - o o 2 7 - o o 2 9 o o o 2 6 o - o 2 8 - o o 2 5 o o o 3 4 + - - 3 8 o - o 3 5 o o - 3 10 + - o 3 7 o o - 3 11 o o o " + }, + { + "local_env": "R-3m\nAg (1a) [O][Ag][O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (2c) [Rh]O[Rh].[Rh].[Ag]", + "composition": "AgO2Rh", + "cif_symmetrized": "data_AgRhO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.12\n_cell_length_b 3.12\n_cell_length_c 19.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural AgRhO2\n_chemical_formula_sum 'Ag3 Rh3 O6'\n_cell_volume 160.01\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 3 0.0 0.0 0.0 1.0\n Rh Rh1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_AgRhO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 3.12\n_cell_length_c 6.58\n_cell_angle_alpha 76.3\n_cell_angle_beta 76.3\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRhO2\n_chemical_formula_sum 'Ag1 Rh1 O2'\n_cell_volume 53.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O2 1 0.11 0.11 0.66 1.0\n O O3 1 0.89 0.89 0.34 1.0\n", + "zmatrix": "Ag\nRh 1 4.8\nO 2 2.1 1 71\nO 2 2.1 3 180 1 148", + "mbid": "mb-log-kvrh-09302", + "atom_sequences": "Ag Rh O O", + "atom_sequences_plusplus": "Ag Rh O O 3.12 3.12 6.58 76 76 60", + "crystal_text_llm": "3.1 3.1 6.6\n76 76 60\nAg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.11 0.11 0.66\nO\n0.89 0.89 0.34", + "slices": "Ag Rh O O 0 3 - - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "C2/m\nMg (2i) [Mg]1[Mg][Mg][Yb@]23[Yb@]([Mg][Mg]1)([Yb]2)[Yb]1[Yb]3[Yb][Yb]1\nYb (2i) [Mg]1[Mg][Yb][Yb]2[Mg][Yb@@]3([Yb@@]45[Yb]([Mg]1)[Yb]4[Yb]1[Yb@@]35[Yb]1)[Mg]2\nYb (2i) [Mg]1[Yb]234[Yb]5671[Mg][Yb]186[Yb]6[Yb]2[Yb]276[Yb@]64[Yb@@]43[Yb]5[Yb@]14[Yb@]826", + "composition": "Mg2Yb4", + "cif_symmetrized": "data_Yb2Mg\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.54\n_cell_length_b 3.79\n_cell_length_c 9.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 112.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Yb2Mg\n_chemical_formula_sum 'Yb8 Mg4'\n_cell_volume 413.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 4 0.01 0.0 0.2 1.0\n Yb Yb1 4 0.16 0.5 0.6 1.0\n Mg Mg2 4 0.19 0.5 0.08 1.0\n", + "cif_p1": "data_Yb2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 6.55\n_cell_length_c 9.41\n_cell_angle_alpha 68.7\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2Mg\n_chemical_formula_sum 'Yb4 Mg2'\n_cell_volume 206.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.02 0.05 0.93 1.0\n Yb Yb1 1 0.7 0.4 0.12 1.0\n Yb Yb2 1 0.37 0.74 0.32 1.0\n Yb Yb3 1 0.35 0.7 0.73 1.0\n Mg Mg4 1 0.05 0.11 0.45 1.0\n Mg Mg5 1 0.67 0.34 0.61 1.0\n", + "zmatrix": "Yb\nYb 1 7.3\nYb 2 3.8 1 51\nYb 3 3.8 1 41 2 -150\nMg 2 3.5 3 60 1 28\nMg 5 3.1 1 51 3 52", + "mbid": "mb-log-kvrh-09308", + "atom_sequences": "Yb Yb Yb Yb Mg Mg", + "atom_sequences_plusplus": "Yb Yb Yb Yb Mg Mg 3.79 6.55 9.41 68 90 106", + "crystal_text_llm": "3.8 6.6 9.4\n68 90 106\nYb\n0.02 0.05 0.93\nYb\n0.70 0.40 0.12\nYb\n0.37 0.74 0.32\nYb\n0.35 0.70 0.73\nMg\n0.05 0.11 0.45\nMg\n0.67 0.34 0.61", + "slices": "Yb Yb Yb Yb Mg Mg 0 3 - - o 0 3 o o o 0 3 o - o 0 2 - - + 0 2 o - + 0 1 - - + 0 1 - o + 0 1 o o + 0 5 - o o 0 5 o o o 0 0 + o o 1 4 o o o 1 4 + o o 1 3 o o - 1 3 + o - 1 2 o o o 1 2 o - o 1 2 + o o 1 1 + o o 2 5 - o o 2 5 o o o 2 4 o + o 2 4 o o o 2 4 + + o 2 2 + o o 2 3 o o o 3 5 - o o 3 5 o + o 3 5 o o o 3 4 o + o 3 4 + + o 3 3 + o o 4 5 - o o 4 5 o o o 4 4 + o o 5 5 + o o " + }, + { + "local_env": "P4/nmm\nTe (2a) [Te]1[Te][Dy][Te][Dy][Te][Dy][Te]1.[Dy]\nTe (2c) [Dy][Te][Dy]1([Te][Dy])([Te][Dy])[Te][Dy][Te]1\nDy (2c) [Te]1[Te][Te][Te]1.[Te][Dy]([Te])([Te])([Te])[Te]", + "composition": "Dy2Te4", + "cif_symmetrized": "data_DyTe2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural DyTe2\n_chemical_formula_sum 'Dy2 Te4'\n_cell_volume 175.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.5 0.73 1.0\n Te Te1 2 0.0 0.0 0.0 1.0\n Te Te2 2 0.0 0.5 0.37 1.0\n", + "cif_p1": "data_DyTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyTe2\n_chemical_formula_sum 'Dy2 Te4'\n_cell_volume 175.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.75 0.75 0.73 1.0\n Dy Dy1 1 0.25 0.25 0.27 1.0\n Te Te2 1 0.75 0.75 0.37 1.0\n Te Te3 1 0.25 0.25 0.63 1.0\n Te Te4 1 0.75 0.25 0.0 1.0\n Te Te5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Dy\nDy 1 5.1\nTe 1 3.2 2 38\nTe 2 3.2 1 38 3 180\nTe 2 3.3 3 75 4 -150\nTe 5 3.1 2 61 3 -81", + "mbid": "mb-log-kvrh-09315", + "atom_sequences": "Dy Dy Te Te Te Te", + "atom_sequences_plusplus": "Dy Dy Te Te Te Te 4.44 4.44 8.89 90 90 90", + "crystal_text_llm": "4.4 4.4 8.9\n90 90 90\nDy\n0.75 0.75 0.73\nDy\n0.25 0.25 0.27\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63\nTe\n0.75 0.25 0.00\nTe\n0.25 0.75 0.00", + "slices": "Dy Dy Te Te Te Te 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 3 4 - o + 3 4 o o + 3 5 o - + 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "C2/c\nMn (2d) [P][Mn]([P])([P])([P])([P])[P]\nMn (2e) [P][Mn]([P])([P])([P])([P])[P]\nP (4f) [P][P]([Mn])([Mn])[P]\nP (4f) [P][P]([Mn])([Mn])[P]\nP (4f) [P][P]([Mn])([P])[P]\nP (4f) [P][P]([Mn])([P])[P]", + "composition": "Mn4P16", + "cif_symmetrized": "data_MnP4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 5.12\n_cell_length_b 10.59\n_cell_length_c 11.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn8 P32'\n_cell_volume 599.44\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.1 0.25 1.0\n Mn Mn1 4 0.25 0.25 0.5 1.0\n P P2 8 0.05 0.91 0.55 1.0\n P P3 8 0.06 0.4 0.03 1.0\n P P4 8 0.2 0.25 0.71 1.0\n P P5 8 0.2 0.44 0.22 1.0\n", + "cif_p1": "data_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.88\n_cell_length_c 11.08\n_cell_angle_alpha 88.77\n_cell_angle_beta 92.82\n_cell_angle_gamma 115.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn4 P16'\n_cell_volume 299.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.5 0.0 1.0\n Mn Mn1 1 0.1 0.19 0.25 1.0\n Mn Mn2 1 0.5 0.5 0.5 1.0\n Mn Mn3 1 0.9 0.81 0.75 1.0\n P P4 1 0.05 0.5 0.79 1.0\n P P5 1 0.24 0.88 0.28 1.0\n P P6 1 0.34 0.8 0.47 1.0\n P P7 1 0.05 0.18 0.45 1.0\n P P8 1 0.14 0.18 0.05 1.0\n P P9 1 0.46 0.8 0.03 1.0\n P P10 1 0.45 0.5 0.71 1.0\n P P11 1 0.64 0.88 0.22 1.0\n P P12 1 0.36 0.12 0.78 1.0\n P P13 1 0.55 0.5 0.29 1.0\n P P14 1 0.54 0.2 0.97 1.0\n P P15 1 0.86 0.82 0.95 1.0\n P P16 1 0.95 0.82 0.55 1.0\n P P17 1 0.66 0.2 0.53 1.0\n P P18 1 0.76 0.12 0.72 1.0\n P P19 1 0.95 0.5 0.21 1.0\n", + "zmatrix": "Mn\nMn 1 3.4\nMn 2 3.4 1 123\nMn 3 3.4 2 180 1 136\nP 4 4.0 3 66 2 -46\nP 1 3.7 3 38 2 152\nP 3 2.2 6 32 5 -29\nP 3 2.3 2 42 7 92\nP 1 2.3 2 42 8 -178\nP 1 2.2 6 59 9 -85\nP 5 2.2 4 29 3 33\nP 6 2.2 10 44 7 33\nP 11 2.2 5 94 3 -115\nP 12 2.2 2 32 3 46\nP 13 2.2 11 102 4 47\nP 4 2.3 15 53 11 127\nP 3 2.3 4 42 11 178\nP 3 2.2 8 88 13 59\nP 13 2.2 18 44 15 -33\nP 14 2.2 12 94 18 -93", + "mbid": "mb-log-kvrh-09365", + "atom_sequences": "Mn Mn Mn Mn P P P P P P P P P P P P P P P P", + "atom_sequences_plusplus": "Mn Mn Mn Mn P P P P P P P P P P P P P P P P 5.12 5.88 11.08 88 92 115", + "crystal_text_llm": "5.1 5.9 11.1\n88 92 115\nMn\n0.00 0.50 0.00\nMn\n0.10 0.19 0.25\nMn\n0.50 0.50 0.50\nMn\n0.90 0.81 0.75\nP\n0.05 0.50 0.79\nP\n0.24 0.88 0.28\nP\n0.34 0.80 0.47\nP\n0.05 0.18 0.45\nP\n0.14 0.18 0.05\nP\n0.46 0.80 0.03\nP\n0.45 0.50 0.71\nP\n0.64 0.88 0.22\nP\n0.36 0.12 0.78\nP\n0.55 0.50 0.29\nP\n0.54 0.20 0.97\nP\n0.86 0.82 0.95\nP\n0.95 0.82 0.55\nP\n0.66 0.20 0.53\nP\n0.76 0.12 0.72\nP\n0.95 0.50 0.21", + "slices": "Mn Mn Mn Mn P P P P P P P P P P P P P P P P 0 14 - o - 0 19 - o o 0 15 - o - 0 8 o o o 0 4 o o - 0 9 o o o 1 11 - - o 1 7 o o o 1 19 - o o 1 8 o o o 1 5 o - o 1 13 o o o 2 7 o o o 2 6 o o o 2 10 o o o 2 13 o o o 2 17 o o o 2 16 o o o 3 10 o o o 3 18 o + o 3 15 o o o 3 4 + o o 3 16 o o o 3 12 + + o 4 18 - o o 4 10 o o o 5 19 - o o 5 6 o o o 5 11 o o o 6 16 - o o 6 17 o + o 7 17 - o o 7 16 - - o 8 15 - - - 8 14 o o - 9 14 o + - 9 15 o o - 9 11 o o o 10 12 o o o 11 13 o o o 12 18 o o o 12 14 o o o 13 19 o o o 17 18 o o o " + }, + { + "local_env": "P6_3/mmc\nN (2a) [Nb]1[Nb]2[Nb]1[N]12[Nb]2[Nb]1[Nb]2\nNb (2c) [N][Nb]([N])([N])([N])([N])[N]", + "composition": "N2Nb2", + "cif_symmetrized": "data_NbN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural NbN\n_chemical_formula_sum 'Nb2 N2'\n_cell_volume 43.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.33 0.67 0.25 1.0\n N N1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NbN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbN\n_chemical_formula_sum 'Nb2 N2'\n_cell_volume 43.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.67 0.33 0.75 1.0\n Nb Nb3 1 0.33 0.67 0.25 1.0\n N N0 1 0.0 0.0 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 3.3\nN 1 2.2 2 42\nN 2 2.2 3 78 1 137", + "mbid": "mb-log-kvrh-09384", + "atom_sequences": "Nb Nb N N", + "atom_sequences_plusplus": "Nb Nb N N 3.0 3.0 5.62 90 90 120", + "crystal_text_llm": "3.0 3.0 5.6\n90 90 120\nNb\n0.67 0.33 0.75\nNb\n0.33 0.67 0.25\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", + "slices": "Nb Nb N N 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o + 0 3 + o + 0 3 + + + 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o " + }, + { + "local_env": "P1\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li][Fe]O[W].[Li]\nLi (1a) [Li][O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nO (1a) [Li][W]O[Li].[W]\nO (1a) [Li][W]O[W].[Li]\nO (1a) [Li][W]O[W].[Li]\nO (1a) [Li][W]O[W].[Li]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1a) [W]O[W].[Li]\nO (1a) [W]O[W].[Li]", + "composition": "FeLi4O12W3", + "cif_symmetrized": "data_Li4Fe(WO4)3\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.19\n_cell_length_b 5.49\n_cell_length_c 7.53\n_cell_angle_alpha 94.23\n_cell_angle_beta 90.25\n_cell_angle_gamma 90.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe(WO4)3\n_chemical_formula_sum 'Li4 Fe1 W3 O12'\n_cell_volume 213.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.51 0.26 1.0\n Li Li1 1 0.49 0.08 0.7 1.0\n Li Li2 1 0.5 0.08 0.23 1.0\n Li Li3 1 1.0 0.55 0.7 1.0\n Fe Fe4 1 0.5 0.51 0.5 1.0\n W W5 1 0.0 1.0 0.5 1.0\n W W6 1 0.5 0.5 1.0 1.0\n W W7 1 1.0 1.0 1.0 1.0\n O O8 1 0.12 0.99 0.25 1.0\n O O9 1 0.19 0.68 0.94 1.0\n O O10 1 0.19 0.29 0.56 1.0\n O O11 1 0.3 0.81 0.56 1.0\n O O12 1 0.32 0.18 0.94 1.0\n O O13 1 0.38 0.48 0.24 1.0\n O O14 1 0.62 0.49 0.76 1.0\n O O15 1 0.68 0.81 0.07 1.0\n O O16 1 0.7 0.18 0.45 1.0\n O O17 1 0.8 0.31 0.07 1.0\n O O18 1 0.82 0.69 0.45 1.0\n O O19 1 0.88 1.0 0.75 1.0\n", + "cif_p1": "data_Li4Fe(WO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 10.96\n_cell_length_c 9.64\n_cell_angle_alpha 28.26\n_cell_angle_beta 51.18\n_cell_angle_gamma 56.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe(WO4)3\n_chemical_formula_sum 'Li4 Fe1 W3 O12'\n_cell_volume 213.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 1.0 0.3 1.0\n Li Li1 1 0.31 0.5 0.27 1.0\n Li Li2 1 0.76 0.0 0.74 1.0\n Li Li3 1 0.78 0.49 0.81 1.0\n Fe Fe4 1 0.01 0.5 1.0 1.0\n W W5 1 0.99 1.0 0.01 1.0\n W W6 1 0.49 0.0 0.5 1.0\n W W7 1 0.5 0.5 0.5 1.0\n O O8 1 0.37 0.3 0.14 1.0\n O O9 1 0.24 0.12 0.64 1.0\n O O10 1 0.13 0.32 0.74 1.0\n O O11 1 0.85 0.19 0.24 1.0\n O O12 1 0.38 0.8 0.13 1.0\n O O13 1 0.73 0.38 0.37 1.0\n O O14 1 0.25 0.62 0.62 1.0\n O O15 1 0.62 0.19 0.87 1.0\n O O16 1 0.14 0.82 0.73 1.0\n O O17 1 0.87 0.68 0.25 1.0\n O O18 1 0.75 0.88 0.37 1.0\n O O19 1 0.63 0.7 0.85 1.0\n", + "zmatrix": "Li\nLi 1 5.6\nLi 2 3.5 1 92\nLi 1 3.9 3 63 2 -178\nFe 1 3.0 4 57 2 83\nW 1 3.2 4 58 5 -161\nW 2 3.3 3 61 5 -152\nW 2 3.0 3 59 1 1\nO 7 1.9 2 70 3 -160\nO 7 2.0 2 35 9 -127\nO 8 2.0 2 55 10 -50\nO 7 1.9 9 89 10 -93\nO 8 2.0 2 53 11 -117\nO 8 1.9 3 35 2 -50\nO 8 1.9 1 30 5 10\nO 8 1.9 15 93 14 -130\nO 5 2.0 1 49 15 153\nO 8 1.9 6 20 14 31\nO 6 1.9 4 32 1 45\nO 4 2.3 19 78 17 -59", + "mbid": "mb-log-kvrh-09388", + "atom_sequences": "Li Li Li Li Fe W W W O O O O O O O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li Fe W W W O O O O O O O O O O O O 5.49 10.96 9.64 28 51 56", + "crystal_text_llm": "5.5 11.0 9.6\n28 51 56\nLi\n0.25 1.00 0.30\nLi\n0.31 0.50 0.27\nLi\n0.76 0.00 0.74\nLi\n0.78 0.49 0.81\nFe\n0.01 0.50 1.00\nW\n0.99 1.00 0.01\nW\n0.49 0.00 0.50\nW\n0.50 0.50 0.50\nO\n0.37 0.30 0.14\nO\n0.24 0.12 0.64\nO\n0.13 0.32 0.74\nO\n0.85 0.19 0.24\nO\n0.38 0.80 0.13\nO\n0.73 0.38 0.37\nO\n0.25 0.62 0.62\nO\n0.62 0.19 0.87\nO\n0.14 0.82 0.73\nO\n0.87 0.68 0.25\nO\n0.75 0.88 0.37\nO\n0.63 0.70 0.85", + "slices": "Li Li Li Li Fe W W W O O O O O O O O O O O O 0 14 o o o 0 16 o o o 0 11 - + o 0 15 o + - 0 8 o + o 1 9 o o o 1 10 o o o 1 17 - o o 1 13 o o o 1 19 o o - 1 12 o o o 2 12 o - + 2 13 o o o 2 16 + - o 3 8 o o + 3 18 o o o 3 19 o o o 3 10 + o o 3 11 o o + 3 14 + o o 4 11 - o + 4 13 - o + 4 19 - o o 4 8 o o + 4 14 o o o 4 16 o o o 5 17 o o o 5 18 o o o 5 15 o + - 5 12 + o o 5 9 + + - 5 10 + + - 6 16 o - o 6 8 o o o 6 9 o o o 6 18 o - o 6 19 o - o 6 11 o o o 7 10 o o o 7 12 o o o 7 14 o o o 7 13 o o o 7 15 o o o 7 17 o o o " + }, + { + "local_env": "P6_3/mcm\nNb (2b) I[Nb](I)(I)(I)(I)I\nI (6g) [Nb][Nb]I", + "composition": "I6Nb2", + "cif_symmetrized": "data_NbI3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural NbI3\n_chemical_formula_sum 'Nb2 I6'\n_cell_volume 362.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 2 0.0 0.0 0.0 1.0\n I I1 6 0.0 0.29 0.25 1.0\n", + "cif_p1": "data_NbI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI3\n_chemical_formula_sum 'Nb2 I6'\n_cell_volume 362.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.0 0.5 1.0\n I I2 1 0.71 0.0 0.75 1.0\n I I3 1 0.0 0.29 0.25 1.0\n I I4 1 0.29 0.0 0.25 1.0\n I I5 1 0.0 0.71 0.75 1.0\n I I6 1 0.71 0.71 0.25 1.0\n I I7 1 0.29 0.29 0.75 1.0\n", + "zmatrix": "Nb\nNb 1 3.4\nI 2 5.8 1 107\nI 2 2.8 1 53 3 120\nI 2 2.8 1 53 4 -120\nI 4 4.7 2 98 1 -180\nI 5 4.9 4 66 2 -124\nI 2 2.8 5 92 4 -92", + "mbid": "mb-log-kvrh-09399", + "atom_sequences": "Nb Nb I I I I I I", + "atom_sequences_plusplus": "Nb Nb I I I I I I 7.86 7.86 6.78 90 90 120", + "crystal_text_llm": "7.9 7.9 6.8\n90 90 120\nNb\n0.00 0.00 0.00\nNb\n0.00 0.00 0.50\nI\n0.71 0.00 0.75\nI\n0.00 0.29 0.25\nI\n0.29 0.00 0.25\nI\n0.00 0.71 0.75\nI\n0.71 0.71 0.25\nI\n0.29 0.29 0.75", + "slices": "Nb Nb I I I I I I 0 6 - - o 0 2 - o - 0 3 o o o 0 5 o - - 0 7 o o - 0 4 o o o 1 6 - - o 1 3 o o o 1 2 - o o 1 5 o - o 1 4 o o o 1 7 o o o " + }, + { + "local_env": "Pm-3m\nZn (1a) [Mn]1234[Mn]567[Mn]891[Zn]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@]812\nMn (3c) [C][Mn][C]", + "composition": "CMn3Zn", + "cif_symmetrized": "data_Mn3ZnC\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3ZnC\n_chemical_formula_sum 'Mn3 Zn1 C1'\n_cell_volume 58.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.0 0.0 0.0 1.0\n C C2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3ZnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3ZnC\n_chemical_formula_sum 'Mn3 Zn1 C1'\n_cell_volume 58.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 2 2.7 1 60\nZn 2 2.7 1 60 3 71\nC 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-09403", + "atom_sequences": "Mn Mn Mn Zn C", + "atom_sequences_plusplus": "Mn Mn Mn Zn C 3.88 3.88 3.88 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nZn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Zn C 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "I-4\nCu (1a) [O][Cu]([O])([O])[O]\nP (1d) [O]P(=O)([O])[O]\nO (4g) [P]O[Cu]", + "composition": "CuO4P", + "cif_symmetrized": "data_CuPO4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu2 P2 O8'\n_cell_volume 154.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n P P1 2 0.0 0.5 0.75 1.0\n O O2 8 0.14 0.3 0.91 1.0\n", + "cif_p1": "data_CuPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 4.65\n_cell_length_c 5.42\n_cell_angle_alpha 54.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 54.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu1 P1 O4'\n_cell_volume 77.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.5 0.75 1.0\n O O2 1 0.22 0.18 0.05 1.0\n O O3 1 0.95 0.82 0.39 1.0\n O O4 1 0.61 0.18 0.77 1.0\n O O5 1 0.23 0.82 0.78 1.0\n", + "zmatrix": "Cu\nP 1 6.2\nO 1 1.9 2 38\nO 2 4.9 3 92 1 179\nO 2 1.6 4 48 3 54\nO 2 1.6 5 107 4 -31", + "mbid": "mb-log-kvrh-09409", + "atom_sequences": "Cu P O O O O", + "atom_sequences_plusplus": "Cu P O O O O 5.42 4.65 5.42 54 90 54", + "crystal_text_llm": "5.4 4.6 5.4\n54 90 54\nCu\n0.00 0.00 0.00\nP\n0.25 0.50 0.75\nO\n0.22 0.18 0.05\nO\n0.95 0.82 0.39\nO\n0.61 0.18 0.77\nO\n0.23 0.82 0.78", + "slices": "Cu P O O O O 0 3 - - o 0 4 - o - 0 5 o - - 0 2 o o o 1 2 o o + 1 3 - o o 1 4 o o o 1 5 o o o " + }, + { + "local_env": "P-3m1\nCu (2c) [Li][Cu@]12P3[Cu]4562P1[Cu@]5(P6[Cu@@]34[Li])[Li]\nCu (2d) [Li][Cu]1234[Cu]5P6[Cu]3[P@@]34[Cu]1P([Cu]6)[Cu]P5[Cu]23\nLi (2d) [Li][P]12[Cu]3[Cu]4562[Cu]1[P]5([Cu]6[P]34[Li])[Li].[Li][P]\nP (2d) [Li][P][Cu]1[Cu@]2([Li])[Cu][Cu@]3([Cu]2[Cu@]1([Li])[Cu]3)[Li]", + "composition": "Cu4Li2P2", + "cif_symmetrized": "data_LiCu2P\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiCu2P\n_chemical_formula_sum 'Li2 Cu4 P2'\n_cell_volume 104.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.91 1.0\n Cu Cu1 2 0.0 0.0 0.27 1.0\n Cu Cu2 2 0.33 0.67 0.56 1.0\n P P3 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_LiCu2P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCu2P\n_chemical_formula_sum 'Li2 Cu4 P2'\n_cell_volume 104.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.91 1.0\n Li Li1 1 0.67 0.33 0.09 1.0\n Cu Cu4 1 0.67 0.33 0.44 1.0\n Cu Cu5 1 0.33 0.67 0.56 1.0\n Cu Cu6 1 0.0 0.0 0.73 1.0\n Cu Cu7 1 0.0 0.0 0.27 1.0\n P P2 1 0.33 0.67 0.25 1.0\n P P3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 6.5\nCu 2 2.6 1 21\nCu 3 2.5 1 34 2 0\nCu 4 2.6 1 63 3 60\nCu 3 2.6 2 63 4 60\nP 6 2.3 4 47 2 -48\nP 5 2.3 3 47 1 -48", + "mbid": "mb-log-kvrh-09413", + "atom_sequences": "Li Li Cu Cu Cu Cu P P", + "atom_sequences_plusplus": "Li Li Cu Cu Cu Cu P P 4.03 4.03 7.48 90 90 120", + "crystal_text_llm": "4.0 4.0 7.5\n90 90 119\nLi\n0.33 0.67 0.91\nLi\n0.67 0.33 0.09\nCu\n0.67 0.33 0.44\nCu\n0.33 0.67 0.56\nCu\n0.00 0.00 0.73\nCu\n0.00 0.00 0.27\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Li Li Cu Cu Cu Cu P P 0 7 - o o 0 7 o o o 0 7 o + o 0 1 - o + 0 1 o o + 0 1 o + + 0 4 o + o 0 4 o o o 0 4 + + o 0 3 o o o 0 6 o o + 1 5 o o o 1 5 + o o 1 5 + + o 1 6 o o o 1 6 o - o 1 6 + o o 1 7 o o - 1 2 o o o 2 5 o o o 2 5 + o o 2 5 + + o 2 6 o o o 2 6 o - o 2 6 + o o 2 3 o o o 2 3 o - o 2 3 + o o 2 7 o o o 3 7 - o o 3 7 o o o 3 7 o + o 3 4 o + o 3 4 o o o 3 4 + + o 3 6 o o o 4 7 - o o 4 7 - - o 4 7 o o o 5 6 - - o 5 6 o - o 5 6 o o o " + }, + { + "local_env": "Amm2\nLi (1a) [Li][Cd]1([Mg][Mg][Cd]2[Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg]1.[Li][Mg][Mg][Mg][Li].[Mg].[Mg].[Mg]\nMg (1b) [Mg][Mg][Cd]1[Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg]1)[Mg].[Mg]\nCd (1b) [Mg][Mg][Mg][Cd]([Mg])([Mg])([Li])[Li].[Mg][Mg][Mg].[Mg][Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Cd].[Mg].[Mg].[Cd]\nMg (2e) [Mg]1[Mg][Mg]1.[Li][Cd]([Mg])([Mg])[Li].[Mg][Mg][Mg][Mg].[Cd]", + "composition": "CdLiMg6", + "cif_symmetrized": "data_LiMg6Cd\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.12\n_cell_length_b 6.31\n_cell_length_c 10.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural LiMg6Cd\n_chemical_formula_sum 'Li2 Mg12 Cd2'\n_cell_volume 351.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.17 1.0\n Mg Mg1 4 0.0 0.25 0.42 1.0\n Mg Mg2 4 0.5 0.25 0.08 1.0\n Mg Mg3 2 0.0 0.0 0.67 1.0\n Mg Mg4 2 0.5 0.0 0.83 1.0\n Cd Cd5 2 0.5 0.0 0.33 1.0\n", + "cif_p1": "data_LiMg6Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Cd\n_chemical_formula_sum 'Li1 Mg6 Cd1'\n_cell_volume 175.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Cd Cd7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Li\nMg 1 3.2\nMg 1 3.1 2 120\nMg 2 3.1 3 30 1 -180\nMg 1 3.1 4 60 2 -71\nMg 3 3.1 5 90 1 -135\nMg 5 3.1 4 60 3 55\nCd 5 3.1 1 60 3 -55", + "mbid": "mb-log-kvrh-09431", + "atom_sequences": "Li Mg Mg Mg Mg Mg Mg Cd", + "atom_sequences_plusplus": "Li Mg Mg Mg Mg Mg Mg Cd 6.29 6.29 5.12 90 90 119", + "crystal_text_llm": "6.3 6.3 5.1\n90 90 119\nLi\n0.17 0.33 0.25\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75", + "slices": "Li Mg Mg Mg Mg Mg Mg Cd 0 5 - o - 0 5 - o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o - o 0 2 - o o 0 2 o o o 0 7 o o - 0 7 o o o 0 4 o o - 0 4 o o o 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 7 o + - 1 7 o + o 1 4 o o - 1 4 o o o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 5 - o o 4 5 o + o 4 7 o + o 4 7 o o o 4 6 - o o 4 6 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o - o 6 7 o o o 6 7 + + o " + }, + { + "local_env": "I4_1/amd\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li][Cr]O[Cr].[Li][Cr][Li]", + "composition": "Cr2Li2O4", + "cif_symmetrized": "data_LiCrO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li4 Cr4 O8'\n_cell_volume 144.62\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Cr Cr1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_LiCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 5.25\n_cell_angle_alpha 134.56\n_cell_angle_beta 134.56\n_cell_angle_gamma 66.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li2 Cr2 O4'\n_cell_volume 72.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Cr Cr3 1 0.75 0.25 0.5 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.23 0.23 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.77 0.77 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nCr 1 3.0 2 95\nCr 1 2.9 3 61 2 -54\nO 4 2.0 3 43 1 126\nO 3 2.0 4 43 1 54\nO 4 2.0 2 43 6 180\nO 2 2.4 7 95 6 -180", + "mbid": "mb-log-kvrh-09448", + "atom_sequences": "Li Li Cr Cr O O O O", + "atom_sequences_plusplus": "Li Li Cr Cr O O O O 5.25 5.25 5.25 134 134 66", + "crystal_text_llm": "5.2 5.2 5.2\n134 134 66\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nCr\n0.00 0.00 0.00\nCr\n0.75 0.25 0.50\nO\n0.52 0.02 0.50\nO\n0.23 0.23 0.00\nO\n0.98 0.48 0.50\nO\n0.77 0.77 0.00", + "slices": "Li Li Cr Cr O O O O 0 6 - o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o + o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 7 - - o 2 4 - o - 2 4 o o o 2 6 - o o 2 6 - - - 2 5 o o o 3 5 o o o 3 5 + o + 3 4 o o o 3 7 o o + 3 7 o - o 3 6 o o o " + }, + { + "local_env": "I4/mmm\nN (1a) [Hf][N]1([Hf])[Hf]2[Hf][Hf]1[Hf]2\nHf (2c) [N][Hf]([N])([N])[N]\nN (2d) [Hf]1[Hf][N]2([Hf]1)[Hf][Hf][Hf]2\nHf (2e) [N][Hf]([N])([N])([N])[N]", + "composition": "Hf4N3", + "cif_symmetrized": "data_Hf4N3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Hf4N3\n_chemical_formula_sum 'Hf8 N6'\n_cell_volume 187.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.0 0.0 0.24 1.0\n Hf Hf1 4 0.0 0.5 0.0 1.0\n N N2 4 0.0 0.5 0.25 1.0\n N N3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Hf4N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 8.49\n_cell_length_c 5.57\n_cell_angle_alpha 29.16\n_cell_angle_beta 54.9\n_cell_angle_gamma 41.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf4N3\n_chemical_formula_sum 'Hf4 N3'\n_cell_volume 93.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.99 1.0 0.02 1.0\n Hf Hf1 1 0.25 0.5 0.0 1.0\n Hf Hf2 1 0.75 0.5 0.0 1.0\n Hf Hf3 1 0.51 0.0 0.98 1.0\n N N4 1 1.0 0.5 0.5 1.0\n N N5 1 0.5 0.5 0.5 1.0\n N N6 1 0.75 0.0 0.5 1.0\n", + "zmatrix": "Hf\nHf 1 8.5\nHf 2 3.2 1 20\nHf 2 3.1 3 59 1 -70\nN 1 2.3 3 34 4 33\nN 4 2.3 3 46 5 35\nN 4 2.2 2 46 3 -55", + "mbid": "mb-log-kvrh-09449", + "atom_sequences": "Hf Hf Hf Hf N N N", + "atom_sequences_plusplus": "Hf Hf Hf Hf N N N 6.41 8.49 5.57 29 54 41", + "crystal_text_llm": "6.4 8.5 5.6\n29 54 41\nHf\n0.99 1.00 0.02\nHf\n0.25 0.50 0.00\nHf\n0.75 0.50 0.00\nHf\n0.51 0.00 0.98\nN\n1.00 0.50 0.50\nN\n0.50 0.50 0.50\nN\n0.75 0.00 0.50", + "slices": "Hf Hf Hf Hf N N N 0 4 o o o 0 4 o + - 0 5 o + - 0 5 + o o 0 6 o + o 1 6 - + - 1 6 o o o 1 4 - o o 1 5 o o - 2 6 o o o 2 6 o + - 2 5 o o o 2 4 o o - 3 5 o - + 3 5 o o o 3 4 - o o 3 4 o - + 3 6 o o o " + }, + { + "local_env": "P6_3/mmc\nCs (2c) [Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs]", + "composition": "Cs2", + "cif_symmetrized": "data_Cs\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs2\n_cell_volume 234.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs2\n_cell_volume 234.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.33 0.67 0.25 1.0\n Cs Cs1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cs\nCs 1 5.5", + "mbid": "mb-log-kvrh-09459", + "atom_sequences": "Cs Cs", + "atom_sequences_plusplus": "Cs Cs 5.51 5.51 8.89 90 90 120", + "crystal_text_llm": "5.5 5.5 8.9\n90 90 119\nCs\n0.33 0.67 0.25\nCs\n0.67 0.33 0.75", + "slices": "Cs Cs 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": null, + "composition": "Mo3S2Se4Te2W", + "cif_symmetrized": "data_Te2Mo3W(Se2S)2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 38.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural Te2Mo3W(Se2S)2\n_chemical_formula_sum 'Te2 Mo3 W1 Se4 S2'\n_cell_volume 369.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.33 0.67 0.23 1.0\n Te Te1 1 0.33 0.67 0.33 1.0\n Mo Mo2 1 0.33 0.67 0.09 1.0\n Mo Mo3 1 0.33 0.67 0.47 1.0\n Mo Mo4 1 0.67 0.33 0.28 1.0\n W W5 1 0.67 0.33 0.66 1.0\n Se Se6 1 0.67 0.33 0.05 1.0\n Se Se7 1 0.67 0.33 0.14 1.0\n Se Se8 1 0.67 0.33 0.43 1.0\n Se Se9 1 0.67 0.33 0.51 1.0\n S S10 1 0.33 0.67 0.62 1.0\n S S11 1 0.33 0.67 0.7 1.0\n", + "cif_p1": "data_Te2Mo3W(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 38.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Mo3W(Se2S)2\n_chemical_formula_sum 'Te2 Mo3 W1 Se4 S2'\n_cell_volume 369.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.33 0.67 0.33 1.0\n Te Te1 1 0.33 0.67 0.23 1.0\n Mo Mo2 1 0.33 0.67 0.09 1.0\n Mo Mo3 1 0.33 0.67 0.47 1.0\n Mo Mo4 1 0.67 0.33 0.28 1.0\n W W5 1 0.67 0.33 0.66 1.0\n Se Se6 1 0.67 0.33 0.05 1.0\n Se Se7 1 0.67 0.33 0.43 1.0\n Se Se8 1 0.67 0.33 0.14 1.0\n Se Se9 1 0.67 0.33 0.51 1.0\n S S10 1 0.33 0.67 0.7 1.0\n S S11 1 0.33 0.67 0.62 1.0\n", + "zmatrix": "Te\nTe 1 3.8\nMo 2 5.3 1 180\nMo 1 5.3 2 180 3 0\nMo 2 2.7 1 45 4 0\nW 4 7.4 1 165 5 0\nSe 3 2.5 2 131 5 0\nSe 4 2.6 1 49 5 0\nSe 3 2.6 7 82 2 0\nSe 4 2.6 8 82 6 0\nS 6 2.5 10 128 4 0\nS 6 2.5 11 77 10 0", + "mbid": "mb-log-kvrh-09466", + "atom_sequences": "Te Te Mo Mo Mo W Se Se Se Se S S", + "atom_sequences_plusplus": "Te Te Mo Mo Mo W Se Se Se Se S S 3.34 3.34 38.18 90 90 120", + "crystal_text_llm": "3.3 3.3 38.2\n89 90 119\nTe\n0.33 0.67 0.33\nTe\n0.33 0.67 0.23\nMo\n0.33 0.67 0.09\nMo\n0.33 0.67 0.47\nMo\n0.67 0.33 0.28\nW\n0.67 0.33 0.66\nSe\n0.67 0.33 0.05\nSe\n0.67 0.33 0.43\nSe\n0.67 0.33 0.14\nSe\n0.67 0.33 0.51\nS\n0.33 0.67 0.70\nS\n0.33 0.67 0.62", + "slices": "Te Te Mo Mo Mo W Se Se Se Se S S 0 4 - o o 0 4 o + o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 4 - o o 1 4 o + o 1 4 o o o 2 6 - o o 2 6 o o o 2 6 o + o 2 8 - o o 2 8 o o o 2 8 o + o 3 7 - o o 3 7 o o o 3 7 o + o 3 9 - o o 3 9 o o o 3 9 o + o 5 11 o o o 5 11 o - o 5 11 + o o 5 10 o o o 5 10 o - o 5 10 + o o " + }, + { + "local_env": "C2/m\nO (1b) [Ti][Ti]O[Ti][Ti]\nTi (1c) [O][Ti]([O])([O])[O]\nO (2i) O1[Ti][Ti]2[Ti][Ti]1[Ti]2\nTi (2i) [O][Ti]1([O])([O])([O])[Ti]O1\nTi (2i) [O][Ti]1([O])([O])([O])[Ti]O1\nO (2i) [Ti][Ti][Ti]1[Ti]O[Ti]1", + "composition": "O5Ti5", + "cif_symmetrized": "data_TiO\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.34\n_cell_length_b 4.17\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti10 O10'\n_cell_volume 217.59\n_cell_formula_units_Z 10\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.15 0.5 0.33 1.0\n Ti Ti1 4 0.16 0.5 0.83 1.0\n Ti Ti2 2 0.0 0.0 0.5 1.0\n O O3 4 0.17 0.0 0.34 1.0\n O O4 4 0.17 0.0 0.83 1.0\n O O5 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_TiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.12\n_cell_length_c 5.85\n_cell_angle_alpha 105.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti5 O5'\n_cell_volume 108.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti5 1 0.65 0.3 0.33 1.0\n Ti Ti6 1 0.35 0.7 0.67 1.0\n Ti Ti7 1 0.66 0.33 0.83 1.0\n Ti Ti8 1 0.34 0.67 0.17 1.0\n Ti Ti9 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.83 0.66 0.17 1.0\n O O2 1 0.17 0.34 0.83 1.0\n O O3 1 0.83 0.66 0.66 1.0\n O O4 1 0.17 0.34 0.34 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nTi 1 2.9 2 60\nTi 2 2.9 1 60 3 180\nTi 1 2.9 3 61 2 -73\nO 1 2.0 5 94 4 -91\nO 4 2.1 1 45 6 -89\nO 3 2.1 5 46 2 52\nO 3 2.1 2 44 1 55\nO 5 2.1 4 1 1 93", + "mbid": "mb-log-kvrh-09473", + "atom_sequences": "Ti Ti Ti Ti Ti O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Ti O O O O O 4.17 5.12 5.85 105 90 114", + "crystal_text_llm": "4.2 5.1 5.8\n105 90 114\nTi\n0.65 0.30 0.33\nTi\n0.35 0.70 0.67\nTi\n0.66 0.33 0.83\nTi\n0.34 0.67 0.17\nTi\n0.00 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.83 0.66 0.17\nO\n0.17 0.34 0.83\nO\n0.83 0.66 0.66\nO\n0.17 0.34 0.34", + "slices": "Ti Ti Ti Ti Ti O O O O O 0 5 o o o 0 6 o o o 0 9 o o o 0 9 + o o 0 8 o o o 1 8 - o o 1 8 o o o 1 9 o o o 1 7 o o o 1 5 o + + 2 5 o o + 2 8 o o o 2 7 o o o 2 7 + o o 2 6 o o + 3 6 - o o 3 6 o o o 3 7 o o - 3 9 o o o 3 5 o + o 4 6 - - o 4 8 - - o 4 9 o o o 4 7 o o o " + }, + { + "local_env": "P6_3/mmc\nMg (2b) [Hg][Mg][Hg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Hg]\nHg (2c) [Mg][Mg][Mg][Hg]1([Mg])([Mg][Mg][Mg])[Mg][Mg][Mg][Mg]1\nMg (4f) [Mg][Hg]1=[Mg][Hg](=[Mg][Hg](=[Mg]1)[Mg])[Mg].[Mg][Mg][Hg]", + "composition": "Hg2Mg6", + "cif_symmetrized": "data_Mg3Hg\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Mg3Hg\n_chemical_formula_sum 'Mg6 Hg2'\n_cell_volume 179.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.33 0.67 0.92 1.0\n Mg Mg1 2 0.0 0.0 0.25 1.0\n Hg Hg2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Hg\n_chemical_formula_sum 'Mg6 Hg2'\n_cell_volume 179.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.92 1.0\n Mg Mg1 1 0.67 0.33 0.42 1.0\n Mg Mg2 1 0.0 0.0 0.25 1.0\n Mg Mg3 1 0.0 0.0 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.58 1.0\n Mg Mg5 1 0.67 0.33 0.08 1.0\n Hg Hg6 1 0.67 0.33 0.75 1.0\n Hg Hg7 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.2\nMg 2 3.2 1 98\nMg 1 3.2 2 51 3 48\nMg 1 3.0 2 33 4 -99\nMg 2 3.0 3 62 5 -127\nHg 4 2.8 2 45 5 -91\nHg 3 2.8 5 45 2 -91", + "mbid": "mb-log-kvrh-09477", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Hg Hg", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Hg Hg 4.9 4.9 8.64 90 90 120", + "crystal_text_llm": "4.9 4.9 8.6\n90 90 120\nMg\n0.33 0.67 0.92\nMg\n0.67 0.33 0.42\nMg\n0.00 0.00 0.25\nMg\n0.00 0.00 0.75\nMg\n0.33 0.67 0.58\nMg\n0.67 0.33 0.08\nHg\n0.67 0.33 0.75\nHg\n0.33 0.67 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Hg Hg 0 6 - o o 0 6 o o o 0 6 o + o 0 5 - o + 0 5 o o + 0 5 o + + 0 3 o + o 0 3 o o o 0 3 + + o 0 4 o o o 0 7 o o + 1 2 o o o 1 2 + o o 1 2 + + o 1 7 o o o 1 7 o - o 1 7 + o o 1 4 o o o 1 4 o - o 1 4 + o o 1 5 o o o 1 6 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 5 - o o 2 5 - - o 2 5 o o o 3 4 - - o 3 4 o - o 3 4 o o o 3 6 - o o 3 6 - - o 3 6 o o o 4 6 - o o 4 6 o o o 4 6 o + o 4 7 o o o 5 7 o o o 5 7 o - o 5 7 + o o 5 6 o o - " + }, + { + "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", + "composition": "IrO3Rb", + "cif_symmetrized": "data_RbIrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbIrO3\n_chemical_formula_sum 'Rb1 Ir1 O3'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbIrO3\n_chemical_formula_sum 'Rb1 Ir1 O3'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Rb\nIr 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", + "mbid": "mb-log-kvrh-09479", + "atom_sequences": "Rb Ir O O O", + "atom_sequences_plusplus": "Rb Ir O O O 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Rb Ir O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Pm-3m\nOs (1a) [N][Os]([N])([N])([N])([N])[N]\nLa (1b) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (3d) [Os][N][Os]", + "composition": "LaN3Os", + "cif_symmetrized": "data_LaOsN3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaOsN3\n_chemical_formula_sum 'La1 Os1 N3'\n_cell_volume 61.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.5 1.0\n Os Os1 1 0.0 0.0 0.0 1.0\n N N2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_LaOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsN3\n_chemical_formula_sum 'La1 Os1 N3'\n_cell_volume 61.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.5 1.0\n Os Os1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.0 1.0\n N N3 1 0.0 0.5 0.0 1.0\n N N4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "La\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 -120\nN 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-09484", + "atom_sequences": "La Os N N N", + "atom_sequences_plusplus": "La Os N N N 3.95 3.95 3.95 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nLa\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.00\nN\n0.00 0.50 0.00\nN\n0.00 0.00 0.50", + "slices": "La Os N N N 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "R-3m\nSc (1a) [O][Sc][O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Sc]O[Y].[Y][Y]", + "composition": "O2ScY", + "cif_symmetrized": "data_YScO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 18.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural YScO2\n_chemical_formula_sum 'Y3 Sc3 O6'\n_cell_volume 204.92\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 3 -0.0 -0.0 0.5 1.0\n Sc Sc1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.11 1.0\n", + "cif_p1": "data_YScO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 32.17\n_cell_angle_beta 32.17\n_cell_angle_gamma 32.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScO2\n_chemical_formula_sum 'Y1 Sc1 O2'\n_cell_volume 68.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.5 0.5 1.0\n Sc Sc1 1 0.0 0.0 0.0 1.0\n O O2 1 0.11 0.11 0.11 1.0\n O O3 1 0.89 0.89 0.89 1.0\n", + "zmatrix": "Y\nSc 1 9.2\nO 2 2.0 1 0\nO 1 7.2 3 180 2 -90", + "mbid": "mb-log-kvrh-09493", + "atom_sequences": "Y Sc O O", + "atom_sequences_plusplus": "Y Sc O O 6.47 6.47 6.47 32 32 32", + "crystal_text_llm": "6.5 6.5 6.5\n32 32 32\nY\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.11 0.11 0.11\nO\n0.89 0.89 0.89", + "slices": "Y Sc O O 0 2 o o + 0 2 o + o 0 2 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 - - - 1 2 o o o " + }, + { + "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]([Na])[Na].[Na][La]", + "composition": "LaNaO2", + "cif_symmetrized": "data_NaLaO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 16.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na3 La3 O6'\n_cell_volume 197.75\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n La La1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_NaLaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 6.0\n_cell_length_c 3.68\n_cell_angle_alpha 107.86\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na1 La1 O2'\n_cell_volume 65.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n O O2 1 0.76 0.28 0.76 1.0\n O O3 1 0.24 0.72 0.24 1.0\n", + "zmatrix": "Na\nLa 1 3.5\nO 2 2.4 1 97\nO 2 2.4 1 83 3 -180", + "mbid": "mb-log-kvrh-09518", + "atom_sequences": "Na La O O", + "atom_sequences_plusplus": "Na La O O 3.68 6.0 3.68 107 60 107", + "crystal_text_llm": "3.7 6.0 3.7\n107 60 107\nNa\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nO\n0.76 0.28 0.76\nO\n0.24 0.72 0.24", + "slices": "Na La O O 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o " + }, + { + "local_env": "I4/mmm\nCu (1a) [Ti]1234[Ti@@]56[Cu@@]71[Ti]189%10[Cu]%11%12%134[Ti]4%1478[Cu@@]72[Ti]28%15%11[Cu@]35[Ti]3%128[Cu@@]61[Ti]159%13[Ti]472([Cu@]%10%141)[Cu@]%1535\nCu (2e) [Cu]12[Ti@]34[Cu]5[Cu]6782[Ti]291[Cu@@]1%10[Ti@]2([Cu]36)[Ti@@]%10([Cu]47)[Ti]5891\nTi (2e) [Cu]1[Cu]2[Cu]34[Cu]5[Ti]6782[Cu]([Ti]1([Cu]5)[Cu]6[Cu]37)[Cu]48", + "composition": "Cu3Ti2", + "cif_symmetrized": "data_Ti2Cu3\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 14.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti2Cu3\n_chemical_formula_sum 'Ti4 Cu6'\n_cell_volume 138.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.4 1.0\n Cu Cu1 4 0.0 0.0 0.2 1.0\n Cu Cu2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti2Cu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 7.38\n_cell_angle_alpha 102.27\n_cell_angle_beta 102.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Cu3\n_chemical_formula_sum 'Ti2 Cu3'\n_cell_volume 69.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.6 0.6 0.21 1.0\n Ti Ti1 1 0.4 0.4 0.79 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.8 0.8 0.59 1.0\n Cu Cu4 1 0.2 0.2 0.41 1.0\n", + "zmatrix": "Ti\nTi 1 4.6\nCu 1 2.7 2 95\nCu 2 2.6 1 29 3 180\nCu 4 2.6 1 60 2 0", + "mbid": "mb-log-kvrh-09532", + "atom_sequences": "Ti Ti Cu Cu Cu", + "atom_sequences_plusplus": "Ti Ti Cu Cu Cu 3.14 3.14 7.38 102 102 90", + "crystal_text_llm": "3.1 3.1 7.4\n102 102 90\nTi\n0.60 0.60 0.21\nTi\n0.40 0.40 0.79\nCu\n0.00 0.00 0.00\nCu\n0.80 0.80 0.59\nCu\n0.20 0.20 0.41", + "slices": "Ti Ti Cu Cu Cu 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o - 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 0 o + o 0 0 + o o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 o + o 1 1 + o o 2 3 - - - 2 2 o + o 2 2 + o o 2 4 o o o 3 4 o o o 3 4 o + o 3 4 + o o 3 4 + + o " + }, + { + "local_env": "P1\nO (1a) [Co]O[Co].[Co]\nO (1a) [Co]O[Co].[Co]\nO (1a) [Co]O[Ni].[Co]\nO (1a) [Co]O[Ni].[Co]\nO (1a) [Ni]O[Ni].[Co]\nO (1a) [Ni]O[Ni].[Co]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]", + "composition": "Co2NiO6", + "cif_symmetrized": "data_Co2NiO6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.43\n_cell_length_b 2.81\n_cell_length_c 5.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 103.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Co2NiO6\n_chemical_formula_sum 'Co4 Ni2 O12'\n_cell_volume 191.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.17 0.0 0.33 1.0\n Ni Ni1 2 0.0 0.5 0.0 1.0\n O O2 4 0.01 0.0 0.23 1.0\n O O3 4 0.15 0.5 0.11 1.0\n O O4 4 0.18 0.5 0.56 1.0\n", + "cif_p1": "data_Co2NiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 2.81\n_cell_length_c 5.64\n_cell_angle_alpha 89.66\n_cell_angle_beta 102.86\n_cell_angle_gamma 77.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2NiO6\n_chemical_formula_sum 'Co2 Ni1 O6'\n_cell_volume 95.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 1.0 1.0 1.0 1.0\n Co Co1 1 0.66 0.67 0.67 1.0\n Ni Ni2 1 0.33 0.33 0.33 1.0\n O O3 1 0.02 0.48 0.22 1.0\n O O4 1 0.35 0.82 0.56 1.0\n O O5 1 0.69 0.15 0.89 1.0\n O O6 1 0.31 0.84 0.1 1.0\n O O7 1 0.64 0.18 0.44 1.0\n O O8 1 0.98 0.51 0.77 1.0\n", + "zmatrix": "Co\nCo 1 2.8\nNi 2 2.8 1 179\nO 3 1.9 2 138 1 -153\nO 3 1.9 2 42 4 1\nO 2 1.9 5 98 1 98\nO 3 1.9 4 83 5 -82\nO 3 1.9 2 41 5 180\nO 1 1.9 2 42 6 80", + "mbid": "mb-log-kvrh-09537", + "atom_sequences": "Co Co Ni O O O O O O", + "atom_sequences_plusplus": "Co Co Ni O O O O O O 6.37 2.81 5.64 89 102 77", + "crystal_text_llm": "6.4 2.8 5.6\n89 102 77\nCo\n1.00 1.00 1.00\nCo\n0.66 0.67 0.67\nNi\n0.33 0.33 0.33\nO\n0.02 0.48 0.22\nO\n0.35 0.82 0.56\nO\n0.69 0.15 0.89\nO\n0.31 0.84 0.10\nO\n0.64 0.18 0.44\nO\n0.98 0.51 0.77", + "slices": "Co Co Ni O O O O O O 0 8 o o o 0 8 o + o 0 3 + o + 0 3 + + + 0 5 o + o 0 6 + o + 1 7 o o o 1 7 o + o 1 5 o o o 1 5 o + o 1 4 o o o 1 8 o o o 2 6 o - o 2 6 o o o 2 4 o - o 2 4 o o o 2 3 o o o 2 7 o o o " + }, + { + "local_env": "P-3m1\nZr (1a) [N][Zr]([N])([N])([N])([N])[N]\nNa (2d) [Na]N([Na])[Na].[Na][N][Na].[Na][N][Na]\nN (2d) [Na][Zr][N]([Zr][Na])([Zr])[Na]", + "composition": "N2Na2Zr", + "cif_symmetrized": "data_Na2ZrN2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Na2ZrN2\n_chemical_formula_sum 'Na2 Zr1 N2'\n_cell_volume 86.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 2 0.33 0.67 0.71 1.0\n Zr Zr1 1 0.0 0.0 0.0 1.0\n N N2 2 0.33 0.67 0.13 1.0\n", + "cif_p1": "data_Na2ZrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZrN2\n_chemical_formula_sum 'Na2 Zr1 N2'\n_cell_volume 86.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.67 0.33 0.29 1.0\n Na Na1 1 0.33 0.67 0.71 1.0\n Zr Zr2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.87 1.0\n N N4 1 0.33 0.67 0.13 1.0\n", + "zmatrix": "Na\nNa 1 4.2\nZr 1 3.2 2 125\nN 2 2.4 1 99 3 141\nN 3 2.3 1 48 2 63", + "mbid": "mb-log-kvrh-09539", + "atom_sequences": "Na Na Zr N N", + "atom_sequences_plusplus": "Na Na Zr N N 3.36 3.36 8.89 90 90 120", + "crystal_text_llm": "3.4 3.4 8.9\n90 90 120\nNa\n0.67 0.33 0.29\nNa\n0.33 0.67 0.71\nZr\n0.00 0.00 0.00\nN\n0.67 0.33 0.87\nN\n0.33 0.67 0.13", + "slices": "Na Na Zr N N 0 4 o o o 0 4 o - o 0 4 + o o 1 3 - o o 1 3 o + o 1 3 o o o 2 4 - - o 2 4 o o o 2 4 o - o 2 3 - o - 2 3 - - - 2 3 o o - " + }, + { + "local_env": "P4_32_12\nS (4a) [Cu]12[Cu]3S4562[Cu]21[Cu]5[Cu]34[Cu]62\nCu (8b) [Cu][S@@]1[Cu]2[Cu]3451[Cu@]12[S@]4[Cu][Cu]3[S@]5([Cu]1)[Cu]", + "composition": "Cu8S4", + "cif_symmetrized": "data_Cu2S\n_symmetry_space_group_name_H-M P4_32_12\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 96\n_chemical_formula_structural Cu2S\n_chemical_formula_sum 'Cu8 S4'\n_cell_volume 179.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+3/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+1/4'\n 5 'x+1/2, -y+1/2, -z+1/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+3/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 8 0.0 0.66 0.42 1.0\n S S1 4 0.0 1.0 0.25 1.0\n", + "cif_p1": "data_Cu2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2S\n_chemical_formula_sum 'Cu8 S4'\n_cell_volume 179.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 0.66 0.33 1.0\n Cu Cu1 1 0.5 0.16 0.42 1.0\n Cu Cu2 1 0.84 0.5 0.08 1.0\n Cu Cu3 1 0.0 0.34 0.83 1.0\n Cu Cu4 1 0.34 0.0 0.17 1.0\n Cu Cu5 1 0.5 0.84 0.92 1.0\n Cu Cu6 1 0.16 0.5 0.58 1.0\n Cu Cu7 1 0.66 1.0 0.67 1.0\n S S8 1 0.5 0.5 0.75 1.0\n S S9 1 0.0 0.0 1.0 1.0\n S S10 1 1.0 1.0 0.5 1.0\n S S11 1 0.5 0.5 0.25 1.0\n", + "zmatrix": "Cu\nCu 1 3.0\nCu 1 3.0 2 90\nCu 2 5.2 1 117 3 -155\nCu 2 3.0 3 45 1 180\nCu 4 3.0 2 96 1 -14\nCu 2 2.7 4 25 6 -74\nCu 6 3.0 7 45 4 180\nS 8 2.3 4 24 6 90\nS 4 2.3 9 120 6 -74\nS 1 2.3 8 24 9 -146\nS 5 2.3 1 24 2 90", + "mbid": "mb-log-kvrh-09543", + "atom_sequences": "Cu Cu Cu Cu Cu Cu Cu Cu S S S S", + "atom_sequences_plusplus": "Cu Cu Cu Cu Cu Cu Cu Cu S S S S 3.99 3.99 11.24 90 90 90", + "crystal_text_llm": "4.0 4.0 11.2\n89 90 89\nCu\n1.00 0.66 0.33\nCu\n0.50 0.16 0.42\nCu\n0.84 0.50 0.08\nCu\n0.00 0.34 0.83\nCu\n0.34 0.00 0.17\nCu\n0.50 0.84 0.92\nCu\n0.16 0.50 0.58\nCu\n0.66 1.00 0.67\nS\n0.50 0.50 0.75\nS\n0.00 0.00 1.00\nS\n1.00 1.00 0.50\nS\n0.50 0.50 0.25", + "slices": "Cu Cu Cu Cu Cu Cu Cu Cu S S S S 0 11 o o o 0 11 + o o 0 10 o o o 0 4 + + o 1 10 - - o 1 10 o - o 1 6 o o o 1 11 o o o 2 11 o o o 2 5 o o - 2 9 + o - 2 9 + + - 3 7 - - o 3 8 - o o 3 8 o o o 3 9 o o o 4 9 o o - 4 11 o - o 4 11 o o o 5 8 o o o 5 9 o + o 5 9 + + o 6 10 - - o 6 10 - o o 6 8 o o o 7 8 o o o 7 8 o + o 7 10 o o o " + }, + { + "local_env": "Imm2\nO (1a) [Cu]O[Cu].[Li][Li]\nO (1a) [Cu]O[Cu].[Li][Li].[Li].[Li]\nLi (1b) [Li][O].[O].[O].[O]\nO (2d) [Cu]O[Cu].[Li][Li].[Li]\nLi (2d) [Li][O].[O].[O].[O]\nCu (2d) [O][Cu][O]\nCu (2d) [O][Cu][O]", + "composition": "Cu4Li3O4", + "cif_symmetrized": "data_Li3(CuO)4\n_symmetry_space_group_name_H-M Imm2\n_cell_length_a 3.73\n_cell_length_b 8.75\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 44\n_chemical_formula_structural Li3(CuO)4\n_chemical_formula_sum 'Li6 Cu8 O8'\n_cell_volume 273.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.14 0.74 1.0\n Li Li1 2 0.0 0.5 0.37 1.0\n Cu Cu2 4 0.0 0.15 0.42 1.0\n Cu Cu3 4 0.0 0.16 0.09 1.0\n O O4 4 0.0 0.29 0.26 1.0\n O O5 2 0.0 0.0 0.56 1.0\n O O6 2 0.0 0.0 0.94 1.0\n", + "cif_p1": "data_Li3(CuO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.34\n_cell_length_c 6.34\n_cell_angle_alpha 92.75\n_cell_angle_beta 107.09\n_cell_angle_gamma 72.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3(CuO)4\n_chemical_formula_sum 'Li3 Cu4 O4'\n_cell_volume 136.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.74 0.87 0.85 1.0\n Li Li1 1 0.37 0.88 0.12 1.0\n Li Li2 1 0.74 0.15 0.13 1.0\n Cu Cu3 1 0.09 0.82 0.5 1.0\n Cu Cu4 1 0.42 0.48 0.82 1.0\n Cu Cu5 1 0.09 0.5 0.18 1.0\n Cu Cu6 1 0.42 0.18 0.52 1.0\n O O7 1 0.26 0.78 0.8 1.0\n O O8 1 0.94 0.81 0.19 1.0\n O O9 1 0.56 0.19 0.81 1.0\n O O10 1 0.26 0.2 0.22 1.0\n", + "zmatrix": "Li\nLi 1 4.4\nLi 2 4.4 1 91\nCu 1 2.8 2 42 3 -80\nCu 4 2.7 1 65 3 67\nCu 4 2.8 3 26 2 87\nCu 5 2.7 6 45 3 -41\nO 5 1.8 4 42 1 46\nO 2 2.0 4 115 6 -104\nO 5 1.8 7 43 8 -180\nO 7 1.8 6 42 3 -46", + "mbid": "mb-log-kvrh-09545", + "atom_sequences": "Li Li Li Cu Cu Cu Cu O O O O", + "atom_sequences_plusplus": "Li Li Li Cu Cu Cu Cu O O O O 3.73 6.34 6.34 92 107 72", + "crystal_text_llm": "3.7 6.3 6.3\n92 107 72\nLi\n0.74 0.87 0.85\nLi\n0.37 0.88 0.12\nLi\n0.74 0.15 0.13\nCu\n0.09 0.82 0.50\nCu\n0.42 0.48 0.82\nCu\n0.09 0.50 0.18\nCu\n0.42 0.18 0.52\nO\n0.26 0.78 0.80\nO\n0.94 0.81 0.19\nO\n0.56 0.19 0.81\nO\n0.26 0.20 0.22", + "slices": "Li Li Li Cu Cu Cu Cu O O O O 0 7 o o o 0 7 + o o 0 9 o + o 0 8 o o + 1 7 o o - 1 8 - o o 1 8 o o o 1 10 o + o 2 9 o o - 2 10 o o o 2 10 + o o 2 8 o - o 3 8 - o o 3 7 o o o 4 9 o o o 4 7 o o o 5 10 o o o 5 8 - o o 6 10 o o o 6 9 o o o " + }, + { + "local_env": "Pbam\nSc (4g) B1=B[C]2B=[C]B([C]1)[Sc@]12B2[C]B=B[C]1B=[C]2\nB (4h) [B]B([C])[C]\nC (4h) [B][C]([B])[B]\nC (4h) [B][C]([C])[B]\nB (4h) [C]B([C])[C]", + "composition": "C8B8Sc4", + "cif_symmetrized": "data_Sc(BC)2\n_symmetry_space_group_name_H-M Pbam\n_cell_length_a 5.28\n_cell_length_b 10.2\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural Sc(BC)2\n_chemical_formula_sum 'Sc4 B8 C8'\n_cell_volume 186.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 4 0.14 0.15 0.0 1.0\n B B1 4 0.01 0.69 0.5 1.0\n B B2 4 0.14 0.96 0.5 1.0\n C C3 4 0.11 0.54 0.5 1.0\n C C4 4 0.2 0.81 0.5 1.0\n", + "cif_p1": "data_Sc(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 5.28\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(BC)2\n_chemical_formula_sum 'Sc4 B8 C8'\n_cell_volume 186.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc16 1 0.0 0.36 0.65 1.0\n Sc Sc17 1 0.0 0.64 0.35 1.0\n Sc Sc18 1 0.0 0.86 0.85 1.0\n Sc Sc19 1 0.0 0.14 0.15 1.0\n B B0 1 0.5 0.99 0.31 1.0\n B B1 1 0.5 0.01 0.69 1.0\n B B2 1 0.5 0.51 0.81 1.0\n B B3 1 0.5 0.49 0.19 1.0\n B B4 1 0.5 0.36 0.46 1.0\n B B5 1 0.5 0.64 0.54 1.0\n B B6 1 0.5 0.86 0.04 1.0\n B B7 1 0.5 0.14 0.96 1.0\n C C8 1 0.5 0.3 0.31 1.0\n C C9 1 0.5 0.7 0.69 1.0\n C C10 1 0.5 0.2 0.81 1.0\n C C11 1 0.5 0.8 0.19 1.0\n C C12 1 0.5 0.39 0.04 1.0\n C C13 1 0.5 0.61 0.96 1.0\n C C14 1 0.5 0.89 0.46 1.0\n C C15 1 0.5 0.11 0.54 1.0\n", + "zmatrix": "Sc\nSc 1 3.4\nSc 1 3.4 2 103\nSc 2 3.4 1 103 3 -180\nB 2 2.6 1 117 4 -131\nB 1 2.6 2 117 3 -131\nB 1 2.5 3 49 6 -15\nB 2 2.5 4 49 5 -15\nB 1 2.6 2 49 8 14\nB 9 1.7 2 71 1 -72\nB 8 2.5 5 64 2 124\nB 7 2.5 6 64 1 124\nC 8 1.6 9 26 4 -42\nC 7 1.6 10 26 3 -42\nC 6 1.6 12 26 7 0\nC 5 1.6 11 26 8 0\nC 8 1.6 4 68 11 -51\nC 7 1.6 3 68 12 -51\nC 10 1.5 5 20 2 -125\nC 9 1.5 6 20 1 -125", + "mbid": "mb-log-kvrh-09552", + "atom_sequences": "Sc Sc Sc Sc B B B B B B B B C C C C C C C C", + "atom_sequences_plusplus": "Sc Sc Sc Sc B B B B B B B B C C C C C C C C 3.45 5.28 10.2 90 90 90", + "crystal_text_llm": "3.5 5.3 10.2\n90 90 90\nSc\n0.00 0.36 0.65\nSc\n0.00 0.64 0.35\nSc\n0.00 0.86 0.85\nSc\n0.00 0.14 0.15\nB\n0.50 0.99 0.31\nB\n0.50 0.01 0.69\nB\n0.50 0.51 0.81\nB\n0.50 0.49 0.19\nB\n0.50 0.36 0.46\nB\n0.50 0.64 0.54\nB\n0.50 0.86 0.04\nB\n0.50 0.14 0.96\nC\n0.50 0.30 0.31\nC\n0.50 0.70 0.69\nC\n0.50 0.20 0.81\nC\n0.50 0.80 0.19\nC\n0.50 0.39 0.04\nC\n0.50 0.61 0.96\nC\n0.50 0.89 0.46\nC\n0.50 0.11 0.54", + "slices": "Sc Sc Sc Sc B B B B B B B B C C C C C C C C 0 19 - o o 0 19 o o o 0 8 - o o 0 8 o o o 0 14 - o o 0 14 o o o 0 5 - o o 0 5 o o o 0 9 - o o 0 9 o o o 0 13 - o o 0 13 o o o 0 6 - o o 0 6 o o o 1 12 - o o 1 12 o o o 1 7 - o o 1 7 o o o 1 8 - o o 1 8 o o o 1 15 - o o 1 15 o o o 1 4 - o o 1 4 o o o 1 18 - o o 1 18 o o o 1 9 - o o 1 9 o o o 2 13 - o o 2 13 o o o 2 6 - o o 2 6 o o o 2 10 - o + 2 10 o o + 2 17 - o o 2 17 o o o 2 14 - + o 2 14 o + o 2 5 - + o 2 5 o + o 2 11 - + o 2 11 o + o 3 10 - - o 3 10 o - o 3 15 - - o 3 15 o - o 3 4 - - o 3 4 o - o 3 16 - o o 3 16 o o o 3 11 - o - 3 11 o o - 3 12 - o o 3 12 o o o 3 7 - o o 3 7 o o o 4 15 o o o 4 18 o o o 4 12 o + o 5 13 o - o 5 19 o o o 5 14 o o o 6 14 o o o 6 13 o o o 6 17 o o o 7 16 o o o 7 12 o o o 7 15 o o o 8 12 o o o 8 19 o o o 8 9 o o o 9 18 o o o 9 13 o o o 10 17 o o - 10 15 o o o 10 11 o + - 11 14 o o o 11 16 o o + 16 17 o o - 18 19 o + o " + }, + { + "local_env": "Immm\nMn (1a) [B]1[B]B2[B]B([B]1)[Mn]12B2[B][B][B]B1[B]2\nB (2i) [Mn]12[Mn]3456[Mn@@]71[B@]18[Mn]9%102[Mn]2%113[B@]5([B@@]41[B@@]692)[Mn]78%10%11\nMn (2j) B12B3[Mn]45672B1[Mn@@]12[Mn@]83[B@@]32[Mn]271B6B4B5[Mn@@]832\nB (2j) [Mn]12[Mn]345[Mn]671[Mn@@]14[Mn]4895[Mn]5%102[B@@]34[B@@]29[B@]65[Mn]718%102", + "composition": "B4Mn3", + "cif_symmetrized": "data_Mn3B4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 2.96\n_cell_length_b 2.97\n_cell_length_c 12.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Mn3B4\n_chemical_formula_sum 'Mn6 B8'\n_cell_volume 112.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.5 0.31 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n B B2 4 0.0 0.0 0.43 1.0\n B B3 4 0.0 0.5 0.14 1.0\n", + "cif_p1": "data_Mn3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.97\n_cell_length_c 6.72\n_cell_angle_alpha 102.78\n_cell_angle_beta 102.71\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3B4\n_chemical_formula_sum 'Mn3 B4'\n_cell_volume 56.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.19 0.19 0.37 1.0\n Mn Mn5 1 0.81 0.81 0.63 1.0\n Mn Mn6 1 0.5 0.0 0.0 1.0\n B B0 1 0.93 0.43 0.87 1.0\n B B1 1 0.07 0.57 0.13 1.0\n B B2 1 0.36 0.36 0.71 1.0\n B B3 1 0.64 0.64 0.29 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.8 2 103\nB 2 2.1 1 93 3 -128\nB 1 2.1 3 53 2 83\nB 4 1.8 2 67 1 -32\nB 5 1.8 1 67 2 32", + "mbid": "mb-log-kvrh-09554", + "atom_sequences": "Mn Mn Mn B B B B", + "atom_sequences_plusplus": "Mn Mn Mn B B B B 2.96 2.97 6.72 102 102 90", + "crystal_text_llm": "3.0 3.0 6.7\n102 102 90\nMn\n0.19 0.19 0.37\nMn\n0.81 0.81 0.63\nMn\n0.50 0.00 0.00\nB\n0.93 0.43 0.87\nB\n0.07 0.57 0.13\nB\n0.36 0.36 0.71\nB\n0.64 0.64 0.29", + "slices": "Mn Mn Mn B B B B 0 4 o - o 0 4 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 5 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 5 o - - 2 5 o o - 2 3 - - - 2 3 - o - 2 3 o - - 2 3 o o - 2 4 o - o 2 4 o o o 2 4 + - o 2 4 + o o 2 6 o - o 2 6 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o " + }, + { + "local_env": "Immm\nCo (1a) F[Co](F)(F)(F)(F)F\nAl (1c) F[Al](F)(F)(F)(F)F\nF (1d) F[Al].[Al]\nF (2h) F[Al](F)(F)(F)F.F[Co].[Co]\nF (2i) F[Al].[Co]", + "composition": "AlCoF5", + "cif_symmetrized": "data_AlCoF5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.57\n_cell_length_b 6.31\n_cell_length_c 7.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural AlCoF5\n_chemical_formula_sum 'Al2 Co2 F10'\n_cell_volume 169.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Co Co1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.26 1.0\n F F3 4 0.0 0.29 0.5 1.0\n F F4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_AlCoF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 74.39\n_cell_angle_beta 70.04\n_cell_angle_gamma 70.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoF5\n_chemical_formula_sum 'Al1 Co1 F5'\n_cell_volume 84.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n F F2 1 0.5 0.79 0.21 1.0\n F F3 1 0.5 0.21 0.79 1.0\n F F4 1 0.74 0.26 0.26 1.0\n F F5 1 0.26 0.74 0.74 1.0\n F F6 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Al\nCo 1 5.2\nF 1 1.9 2 90\nF 1 1.9 3 180 2 164\nF 1 1.8 3 90 4 -100\nF 1 1.8 4 90 3 -42\nF 1 1.8 6 90 5 166", + "mbid": "mb-log-kvrh-09556", + "atom_sequences": "Al Co F F F F F", + "atom_sequences_plusplus": "Al Co F F F F F 3.57 5.22 5.22 74 70 70", + "crystal_text_llm": "3.6 5.2 5.2\n74 70 70\nAl\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nF\n0.50 0.79 0.21\nF\n0.50 0.21 0.79\nF\n0.74 0.26 0.26\nF\n0.26 0.74 0.74\nF\n0.00 0.50 0.50", + "slices": "Al Co F F F F F 0 3 o o o 0 6 o o o 0 6 + o o 0 5 o o o 0 4 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 - o o 1 5 o - - " + }, + { + "local_env": "I4/mcm\nN (2a) [Sr][N]1([Sr])[Ta]2[Sr][Ta]1[Sr]2\nSr (2b) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nTa (2c) [N][Ta]([O])([O])([O])([O])[N]\nO (4h) O1[Ta]2[Sr][Ta]1[Sr]2", + "composition": "N2O4Sr2Ta2", + "cif_symmetrized": "data_SrTaNO2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 8.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr4 Ta4 N4 O8'\n_cell_volume 265.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.5 0.25 1.0\n Ta Ta1 4 0.0 0.0 0.0 1.0\n N N2 4 0.0 0.0 0.25 1.0\n O O3 8 0.21 0.29 0.0 1.0\n", + "cif_p1": "data_SrTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 88.42\n_cell_angle_beta 120.92\n_cell_angle_gamma 120.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr2 Ta2 N2 O4'\n_cell_volume 132.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.5 0.25 0.75 1.0\n Sr Sr7 1 0.5 0.75 0.25 1.0\n Ta Ta1 1 1.0 0.0 0.0 1.0\n Ta Ta8 1 1.0 0.5 0.5 1.0\n N N0 1 0.0 0.25 0.25 1.0\n N N9 1 1.0 0.75 0.75 1.0\n O O2 1 0.09 0.29 0.79 1.0\n O O3 1 0.5 0.79 0.71 1.0\n O O5 1 0.91 0.71 0.21 1.0\n O O6 1 0.5 0.21 0.29 1.0\n", + "zmatrix": "Sr\nSr 1 4.0\nTa 2 6.8 1 73\nTa 2 3.5 1 55 3 -26\nN 1 2.8 2 45 4 -134\nN 4 2.1 1 54 2 60\nO 1 2.6 5 64 6 119\nO 2 2.6 7 31 5 163\nO 4 2.0 2 48 6 -130\nO 4 2.0 1 48 9 -62", + "mbid": "mb-log-kvrh-09557", + "atom_sequences": "Sr Sr Ta Ta N N O O O O", + "atom_sequences_plusplus": "Sr Sr Ta Ta N N O O O O 5.76 5.76 5.76 88 120 120", + "crystal_text_llm": "5.8 5.8 5.8\n88 120 120\nSr\n0.50 0.25 0.75\nSr\n0.50 0.75 0.25\nTa\n1.00 0.00 0.00\nTa\n1.00 0.50 0.50\nN\n0.00 0.25 0.25\nN\n1.00 0.75 0.75\nO\n0.09 0.29 0.79\nO\n0.50 0.79 0.71\nO\n0.91 0.71 0.21\nO\n0.50 0.21 0.29", + "slices": "Sr Sr Ta Ta N N O O O O 0 4 o o o 0 4 + o + 0 8 - - o 0 8 o o + 0 5 - - o 0 5 o o o 0 7 o o o 0 7 o - o 0 6 o o o 0 6 + o o 0 9 o o o 0 9 o o + 1 6 o o - 1 6 + + o 1 5 - o - 1 5 o o o 1 4 o o o 1 4 + + o 1 8 - o o 1 8 o o o 1 7 o o - 1 7 o o o 1 9 o + o 1 9 o o o 2 7 o - - 2 6 + o - 2 4 + o o 2 5 o - - 2 8 o - o 2 9 + o o 3 9 o o o 3 8 o o o 3 5 o o o 3 4 + o o 3 6 + o o 3 7 + o o " + }, + { + "local_env": "Pm-3m\nTm (1b) [Th]1234[Th]567[Th]893[Tm]3%1045[Th]45%11[Th@@]%121[Th@]12[Th]283[Th]%1051[Th@]1%11[Th@]6([Th@]74%12)[Th@]921\nTh (3d) [Th]1234[Tm]567[Th]893[Th]3%1045[Th]457[Th@@]76[Tm@@]61[Th@]12[Th@@]28[Tm]831[Th@@]76[Th]%1058[Tm@@]942", + "composition": "Th3Tm", + "cif_symmetrized": "data_TmTh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TmTh3\n_chemical_formula_sum 'Tm1 Th3'\n_cell_volume 127.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.5 1.0\n Th Th1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TmTh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTh3\n_chemical_formula_sum 'Tm1 Th3'\n_cell_volume 127.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 1.0 0.0 1.0 1.0\n Th Th1 1 1.0 0.5 0.5 1.0\n Th Th2 1 0.5 1.0 0.5 1.0\n Th Th3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Tm\nTh 1 3.6\nTh 2 3.6 1 120\nTh 3 3.6 1 30 2 -180", + "mbid": "mb-log-kvrh-09565", + "atom_sequences": "Tm Th Th Th", + "atom_sequences_plusplus": "Tm Th Th Th 5.04 5.04 5.04 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n89 90 90\nTm\n1.00 0.00 1.00\nTh\n1.00 0.50 0.50\nTh\n0.50 1.00 0.50\nTh\n0.50 0.50 1.00", + "slices": "Tm Th Th Th 0 2 o - o 0 2 o - + 0 2 + - o 0 2 + - + 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/m\nMn (1c) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Li][Mn]O[Mn].[Li][Li].[Mn]\nO (2i) [Li][Mn]O[Mn][Li].[Mn]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Mn]O[Mn].[Li][Mn]\nMn (2i) [O][Mn]([O])([O])([O])[O].[O]", + "composition": "Li2Mn3O6", + "cif_symmetrized": "data_Li2Mn3O6\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.59\n_cell_length_b 2.88\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2Mn3O6\n_chemical_formula_sum 'Li4 Mn6 O12'\n_cell_volume 213.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.18 0.0 0.57 1.0\n Mn Mn1 4 0.15 0.5 0.05 1.0\n Mn Mn2 2 0.0 0.0 0.5 1.0\n O O3 4 0.07 0.5 0.38 1.0\n O O4 4 0.09 0.0 0.83 1.0\n O O5 4 0.23 0.0 0.23 1.0\n", + "cif_p1": "data_Li2Mn3O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 5.17\n_cell_length_c 7.44\n_cell_angle_alpha 79.67\n_cell_angle_beta 78.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3O6\n_chemical_formula_sum 'Li2 Mn3 O6'\n_cell_volume 106.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.18 0.07 0.63 1.0\n Li Li1 1 0.82 0.93 0.37 1.0\n Mn Mn2 1 0.0 1.0 1.0 1.0\n Mn Mn3 1 0.65 0.55 0.7 1.0\n Mn Mn4 1 0.35 0.45 0.3 1.0\n O O5 1 0.43 0.12 0.14 1.0\n O O6 1 0.57 0.88 0.86 1.0\n O O7 1 0.91 0.67 0.18 1.0\n O O8 1 0.09 0.33 0.82 1.0\n O O9 1 0.77 0.27 0.45 1.0\n O O10 1 0.23 0.73 0.55 1.0\n", + "zmatrix": "Li\nLi 1 4.7\nMn 2 4.9 1 75\nMn 2 2.8 1 37 3 39\nMn 1 2.8 2 37 4 180\nO 5 2.2 1 88 2 149\nO 3 1.9 4 27 2 -72\nO 5 1.9 2 43 6 -13\nO 4 1.9 1 43 7 13\nO 5 2.0 1 47 4 61\nO 4 2.0 2 47 5 -60", + "mbid": "mb-log-kvrh-09570", + "atom_sequences": "Li Li Mn Mn Mn O O O O O O", + "atom_sequences_plusplus": "Li Li Mn Mn Mn O O O O O O 2.88 5.17 7.44 79 78 90", + "crystal_text_llm": "2.9 5.2 7.4\n79 78 89\nLi\n0.18 0.07 0.63\nLi\n0.82 0.93 0.37\nMn\n0.00 1.00 1.00\nMn\n0.65 0.55 0.70\nMn\n0.35 0.45 0.30\nO\n0.43 0.12 0.14\nO\n0.57 0.88 0.86\nO\n0.91 0.67 0.18\nO\n0.09 0.33 0.82\nO\n0.77 0.27 0.45\nO\n0.23 0.73 0.55", + "slices": "Li Li Mn Mn Mn O O O O O O 0 6 - - o 0 6 o - o 0 9 - o o 0 9 o o o 0 8 o o o 0 10 o - o 1 10 o o o 1 10 + o o 1 5 o + o 1 5 + + o 1 9 o + o 1 7 o o o 2 6 - o o 2 6 o o o 2 7 - o + 2 5 - + + 2 5 o + + 2 8 o + o 3 8 o o o 3 8 + o o 3 10 o o o 3 10 + o o 3 6 o o o 4 9 - o o 4 9 o o o 4 7 - o o 4 7 o o o 4 5 o o o " + }, + { + "local_env": "P6/mmm\nCe (1a) [Ce]12[Pt]3456[Al@]78[Al@@]95[Pt]5%10%11[Al@@]%124[Al@@]43[Pt]3%1367[Pt]67%141[Al@@]43[Al@]1%14[Pt]342[Al@]7([Al@@]8%136)[Al@]24[Al@@]9%10[Pt]4%112[Al@]13[Al@@]5%124\nPt (2c) [Pt]123[Ce]4567[Al]89%102[Ce]2%11%121[Al]1%1334[Al]34%146[Pt]65[Al]5%1578[Al]789%12[Pt]92[Al]%1113([Pt]%10%13457)[Ce]%146%1589\nAl (3g) [Pt]12345[Al]678[Al]9%101[Ce]1%112[Pt]2%12%134[Ce]436[Ce]368[Pt]8%1479[Al]7952[Al]25%11%12[Ce]%1018[Pt]6%1495[Al]%134372", + "composition": "Al3CePt2", + "cif_symmetrized": "data_CeAl3Pt2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural CeAl3Pt2\n_chemical_formula_sum 'Ce1 Al3 Pt2'\n_cell_volume 109.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Al Al1 3 0.0 0.5 0.5 1.0\n Pt Pt2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_CeAl3Pt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl3Pt2\n_chemical_formula_sum 'Ce1 Al3 Pt2'\n_cell_volume 109.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n Pt Pt4 1 0.0 0.67 0.33 1.0\n Pt Pt5 1 0.0 0.33 0.67 1.0\n", + "zmatrix": "Ce\nAl 1 3.5\nAl 2 2.7 1 67\nAl 2 2.7 1 67 3 141\nPt 2 2.6 4 59 1 -69\nPt 2 2.6 3 59 5 41", + "mbid": "mb-log-kvrh-09576", + "atom_sequences": "Ce Al Al Al Pt Pt", + "atom_sequences_plusplus": "Ce Al Al Al Pt Pt 4.23 5.47 5.47 120 90 90", + "crystal_text_llm": "4.2 5.5 5.5\n119 90 90\nCe\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00\nPt\n0.00 0.67 0.33\nPt\n0.00 0.33 0.67", + "slices": "Ce Al Al Al Pt Pt 0 1 - - - 0 1 - o o 0 1 o - - 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 5 o - - 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 4 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 2 4 o - o 2 4 + - o 2 5 o o o 2 5 + o o 2 3 o - o 2 3 o o + 3 5 o o - 3 5 + o - 3 4 o o o 3 4 + o o 4 5 o o - 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P6_3mc\nEr (2a) [Er]12[Au]3[Sn@]45[Au]2[Sn@@]26[Au]1[Sn@@]13[Er]3752[Au]254[Sn]4[Au]867[Er]6754[Au]13([Sn]26)[Sn]87\nSn (2b) [Er]12[Au]345[Er@@]62[Au]271[Sn@@]15[Au@]56[Er@@]64[Er]3[Au]316[Er]2[Er@@]753\nAu (2b) [Er]12[Er@@]34[Sn@]51[Er]1[Er]6[Sn@]74[Au]4856[Sn@@]23[Er]2[Er@@]74[Sn@@]182", + "composition": "Au2Er2Sn2", + "cif_symmetrized": "data_ErSnAu\n_symmetry_space_group_name_H-M P6_3mc\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 186\n_chemical_formula_structural ErSnAu\n_chemical_formula_sum 'Er2 Sn2 Au2'\n_cell_volume 141.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/2'\n 3 '-y, x-y, z'\n 4 '-x, -y, z+1/2'\n 5 '-x+y, -x, z'\n 6 'y, -x+y, z+1/2'\n 7 'y, x, z+1/2'\n 8 'x, x-y, z'\n 9 'x-y, -y, z+1/2'\n 10 '-y, -x, z'\n 11 '-x, -x+y, z+1/2'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 2 0.0 0.0 0.48 1.0\n Sn Sn1 2 0.33 0.67 0.71 1.0\n Au Au2 2 0.33 0.67 0.31 1.0\n", + "cif_p1": "data_ErSnAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSnAu\n_chemical_formula_sum 'Er2 Sn2 Au2'\n_cell_volume 141.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.0 0.0 0.48 1.0\n Er Er3 1 0.0 0.0 0.98 1.0\n Sn Sn0 1 0.33 0.67 0.71 1.0\n Sn Sn1 1 0.67 0.33 0.21 1.0\n Au Au4 1 0.67 0.33 0.81 1.0\n Au Au5 1 0.33 0.67 0.31 1.0\n", + "zmatrix": "Er\nEr 1 3.7\nSn 1 3.2 2 58\nSn 1 3.4 3 89 2 -136\nAu 3 2.8 2 57 1 -86\nAu 4 2.8 3 38 1 92", + "mbid": "mb-log-kvrh-09578", + "atom_sequences": "Er Er Sn Sn Au Au", + "atom_sequences_plusplus": "Er Er Sn Sn Au Au 4.69 4.69 7.43 90 90 120", + "crystal_text_llm": "4.7 4.7 7.4\n90 90 120\nEr\n0.00 0.00 0.48\nEr\n0.00 0.00 0.98\nSn\n0.33 0.67 0.71\nSn\n0.67 0.33 0.21\nAu\n0.67 0.33 0.81\nAu\n0.33 0.67 0.31", + "slices": "Er Er Sn Sn Au Au 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 - - o 0 3 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 5 - - + 1 5 o - + 1 5 o o + 1 4 - o o 1 4 - - o 1 4 o o o 1 3 - o + 1 3 - - + 1 3 o o + 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - " + }, + { + "local_env": "Pna2_1\nO (4a) BrOBr\nBr (4a) [O]Br\nBr (4a) [O]Br.[Br]", + "composition": "Br8O4", + "cif_symmetrized": "data_Br2O\n_symmetry_space_group_name_H-M Pna2_1\n_cell_length_a 10.41\n_cell_length_b 4.35\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 33\n_chemical_formula_structural Br2O\n_chemical_formula_sum 'Br8 O4'\n_cell_volume 320.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br0 4 0.01 0.88 0.32 1.0\n Br Br1 4 0.22 0.07 0.5 1.0\n O O2 4 0.14 0.31 0.7 1.0\n", + "cif_p1": "data_Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 7.09\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Br2O\n_chemical_formula_sum 'Br8 O4'\n_cell_volume 320.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br4 1 0.62 0.32 0.51 1.0\n Br Br5 1 0.38 0.82 0.49 1.0\n Br Br6 1 0.88 0.32 0.01 1.0\n Br Br7 1 0.12 0.82 0.99 1.0\n Br Br8 1 0.07 0.5 0.22 1.0\n Br Br9 1 0.93 0.0 0.78 1.0\n Br Br10 1 0.43 0.5 0.72 1.0\n Br Br11 1 0.57 0.0 0.28 1.0\n O O0 1 0.31 0.7 0.14 1.0\n O O1 1 0.69 0.2 0.86 1.0\n O O2 1 0.19 0.7 0.64 1.0\n O O3 1 0.81 0.2 0.36 1.0\n", + "zmatrix": "Br\nBr 1 3.7\nBr 1 5.3 2 91\nBr 2 5.3 1 91 3 -180\nBr 2 3.9 1 65 3 45\nBr 1 3.9 2 133 4 -24\nBr 1 2.7 2 59 4 0\nBr 1 3.2 3 47 5 96\nO 5 1.9 2 71 3 -56\nO 6 1.9 7 33 1 -172\nO 7 1.9 2 34 1 -137\nO 8 1.9 1 34 3 43", + "mbid": "mb-log-kvrh-09583", + "atom_sequences": "Br Br Br Br Br Br Br Br O O O O", + "atom_sequences_plusplus": "Br Br Br Br Br Br Br Br O O O O 4.35 7.09 10.41 90 90 90", + "crystal_text_llm": "4.3 7.1 10.4\n90 90 90\nBr\n0.62 0.32 0.51\nBr\n0.38 0.82 0.49\nBr\n0.88 0.32 0.01\nBr\n0.12 0.82 0.99\nBr\n0.07 0.50 0.22\nBr\n0.93 0.00 0.78\nBr\n0.43 0.50 0.72\nBr\n0.57 0.00 0.28\nO\n0.31 0.70 0.14\nO\n0.69 0.20 0.86\nO\n0.19 0.70 0.64\nO\n0.81 0.20 0.36", + "slices": "Br Br Br Br Br Br Br Br O O O O 0 11 o o o 1 10 o o o 2 9 o o - 3 8 o o + 4 8 o o o 5 9 o o o 6 10 o o o 7 11 o o o " + }, + { + "local_env": "I4/mmm\nTl (1a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Tl].[Tl].[Tl].[Tl].[Tl]\nCo (2d) [Co][Se][Co][Co]12([Se][Co])[Se][Co]2[Se]1\nSe (2e) [Co]1[Co][Co]2[Co]1[Se]2", + "composition": "Co2Se2Tl", + "cif_symmetrized": "data_Tl(CoSe)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 13.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Tl(CoSe)2\n_chemical_formula_sum 'Tl2 Co4 Se4'\n_cell_volume 203.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 2 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.5 0.25 1.0\n Se Se2 4 0.0 0.0 0.35 1.0\n", + "cif_p1": "data_Tl(CoSe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 7.34\n_cell_angle_alpha 105.27\n_cell_angle_beta 105.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CoSe)2\n_chemical_formula_sum 'Tl1 Co2 Se2'\n_cell_volume 101.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.25 0.75 0.5 1.0\n Co Co1 1 0.75 0.25 0.5 1.0\n Se Se2 1 0.65 0.65 0.31 1.0\n Se Se3 1 0.35 0.35 0.69 1.0\n", + "zmatrix": "Tl\nCo 1 3.9\nCo 2 2.7 1 70\nSe 2 2.3 3 54 1 -68\nSe 3 2.3 2 54 4 -180", + "mbid": "mb-log-kvrh-09587", + "atom_sequences": "Tl Co Co Se Se", + "atom_sequences_plusplus": "Tl Co Co Se Se 3.86 3.86 7.34 105 105 90", + "crystal_text_llm": "3.9 3.9 7.3\n105 105 89\nTl\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSe\n0.65 0.65 0.31\nSe\n0.35 0.35 0.69", + "slices": "Tl Co Co Se Se 0 4 - - - 0 4 - o - 0 4 o - - 0 4 o o - 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - - 0 1 o - - 0 1 o - o 0 1 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 o o o 2 4 + o o " + }, + { + "local_env": "Imma\nCu (2c) [O][Cu]([O])([O])[O]\nV (2e) [O][V]([O])([O])([O])([O])[O]\nO (4h) [Cu]O[Cu].[V]\nO (4i) [V]O[V]", + "composition": "Cu2O8V2", + "cif_symmetrized": "data_VCuO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.67\n_cell_length_b 6.22\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural VCuO4\n_chemical_formula_sum 'V4 Cu4 O16'\n_cell_volume 283.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 4 0.0 0.25 0.78 1.0\n Cu Cu1 4 0.25 0.25 0.25 1.0\n O O2 8 0.0 0.06 0.27 1.0\n O O3 8 0.24 0.25 0.91 1.0\n", + "cif_p1": "data_VCuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 115.45\n_cell_angle_beta 121.67\n_cell_angle_gamma 92.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCuO4\n_chemical_formula_sum 'V2 Cu2 O8'\n_cell_volume 141.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.72 0.47 0.25 1.0\n V V9 1 0.28 0.53 0.75 1.0\n Cu Cu10 1 0.5 0.0 0.5 1.0\n Cu Cu11 1 0.0 0.0 0.0 1.0\n O O0 1 0.23 0.79 0.06 1.0\n O O1 1 0.17 0.66 0.51 1.0\n O O2 1 0.83 0.34 0.49 1.0\n O O3 1 0.35 0.34 0.01 1.0\n O O4 1 0.77 0.83 0.56 1.0\n O O5 1 0.77 0.21 0.94 1.0\n O O6 1 0.65 0.66 0.99 1.0\n O O7 1 0.23 0.17 0.44 1.0\n", + "zmatrix": "V\nV 1 4.7\nCu 2 3.4 1 57\nCu 3 2.8 2 66 1 -73\nO 1 3.4 4 75 2 -76\nO 2 1.7 5 21 4 -108\nO 1 1.7 3 33 4 -180\nO 1 1.7 5 50 4 24\nO 1 2.0 8 97 7 -100\nO 3 1.9 7 86 2 -74\nO 2 1.7 10 50 6 -74\nO 4 1.9 3 40 2 -13", + "mbid": "mb-log-kvrh-09589", + "atom_sequences": "V V Cu Cu O O O O O O O O", + "atom_sequences_plusplus": "V V Cu Cu O O O O O O O O 5.82 5.82 5.82 115 121 92", + "crystal_text_llm": "5.8 5.8 5.8\n115 121 92\nV\n0.72 0.47 0.25\nV\n0.28 0.53 0.75\nCu\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nO\n0.23 0.79 0.06\nO\n0.17 0.66 0.51\nO\n0.83 0.34 0.49\nO\n0.35 0.34 0.01\nO\n0.77 0.83 0.56\nO\n0.77 0.21 0.94\nO\n0.65 0.66 0.99\nO\n0.23 0.17 0.44", + "slices": "V V Cu Cu O O O O O O O O 0 7 o o o 0 10 o o - 0 8 o o o 0 9 o o - 0 6 o o o 0 5 + o o 1 6 - o o 1 5 o o o 1 4 o o + 1 11 o o o 1 7 o o + 1 10 o o o 2 4 o - o 2 11 o o o 2 8 o - o 2 9 o o o 3 8 - - - 3 9 - o - 3 4 o - o 3 11 o o o " + }, + { + "local_env": "Cm\nF (1a) F[V]\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V](F)(F)(F)F.[Li]\nLi (1a) [Li]F.[F].[F]\nF (2b) F[V]\nF (2b) F[V](F)(F)(F)F.[Li]", + "composition": "F6LiV", + "cif_symmetrized": "data_LiVF6\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 9.81\n_cell_length_b 5.44\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li2 V2 F12'\n_cell_volume 244.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.37 0.0 0.38 1.0\n V V1 2 0.5 0.5 0.99 1.0\n F F2 4 0.07 0.24 0.82 1.0\n F F3 4 0.43 0.27 0.18 1.0\n F F4 2 0.17 0.0 0.3 1.0\n F F5 2 0.33 0.5 0.7 1.0\n", + "cif_p1": "data_LiVF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.61\n_cell_length_c 4.84\n_cell_angle_alpha 106.31\n_cell_angle_beta 90.01\n_cell_angle_gamma 119.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li1 V1 F6'\n_cell_volume 122.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.63 0.26 0.62 1.0\n V V1 1 0.0 0.01 0.01 1.0\n F F2 1 0.17 0.87 0.18 1.0\n F F3 1 0.17 0.33 0.3 1.0\n F F4 1 0.31 0.15 0.82 1.0\n F F5 1 0.7 0.87 0.18 1.0\n F F6 1 0.83 0.67 0.7 1.0\n F F7 1 0.84 0.15 0.82 1.0\n", + "zmatrix": "Li\nV 1 3.9\nF 2 4.3 1 92\nF 2 1.8 1 53 3 -20\nF 1 1.9 4 72 2 -97\nF 3 2.9 4 64 2 -104\nF 1 1.9 5 111 6 46\nF 1 1.9 5 100 7 117", + "mbid": "mb-log-kvrh-09598", + "atom_sequences": "Li V F F F F F F", + "atom_sequences_plusplus": "Li V F F F F F F 5.44 5.61 4.84 106 90 119", + "crystal_text_llm": "5.4 5.6 4.8\n106 90 119\nLi\n0.63 0.26 0.62\nV\n0.00 0.01 0.01\nF\n0.17 0.87 0.18\nF\n0.17 0.33 0.30\nF\n0.31 0.15 0.82\nF\n0.70 0.87 0.18\nF\n0.83 0.67 0.70\nF\n0.84 0.15 0.82", + "slices": "Li V F F F F F F 0 4 o o o 0 6 o o o 0 7 o o o 1 6 - - - 1 5 - - o 1 7 - o - 1 2 o - o 1 4 o o - 1 3 o o o " + }, + { + "local_env": "Pm-3m\nAg (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ag]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@]123[Ag@@]45[Pt@]62[Pt]278[Pt@]91[Ag]1%103[Pt]3%115[Pt@@]54[Ag]467[Pt]68%10%11[Pt]713[Ag@@]29[Pt]5467", + "composition": "AgPt3", + "cif_symmetrized": "data_AgPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AgPt3\n_chemical_formula_sum 'Ag1 Pt3'\n_cell_volume 64.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_AgPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPt3\n_chemical_formula_sum 'Ag1 Pt3'\n_cell_volume 64.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Ag\nPt 1 2.8\nPt 2 2.8 1 60\nPt 3 2.8 1 60 2 71", + "mbid": "mb-log-kvrh-09601", + "atom_sequences": "Ag Pt Pt Pt", + "atom_sequences_plusplus": "Ag Pt Pt Pt 4.01 4.01 4.01 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nAg\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Ag Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "C2/m\nCr (1a) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTi (2i) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ti][Cr][Te][Cr][Ti].[Ti]\nTe (2i) [Ti][Ti]1([Ti])[Te][Cr]1.[Te]", + "composition": "CrTe4Ti2", + "cif_symmetrized": "data_Ti2CrTe4\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.41\n_cell_length_b 3.84\n_cell_length_c 6.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 117.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Ti2CrTe4\n_chemical_formula_sum 'Ti4 Cr2 Te8'\n_cell_volume 339.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.5 0.7 1.0\n Cr Cr1 2 0.0 0.0 0.0 1.0\n Te Te2 4 0.11 0.0 0.45 1.0\n Te Te3 4 0.14 0.5 0.97 1.0\n", + "cif_p1": "data_Ti2CrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 6.89\n_cell_length_c 7.46\n_cell_angle_alpha 116.12\n_cell_angle_beta 104.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2CrTe4\n_chemical_formula_sum 'Ti2 Cr1 Te4'\n_cell_volume 169.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.3 0.51 1.0\n Ti Ti1 1 0.75 0.7 0.49 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.21 1.0\n Te Te4 1 0.89 0.55 0.79 1.0\n Te Te5 1 0.36 0.03 0.73 1.0\n Te Te6 1 0.64 0.97 0.27 1.0\n", + "zmatrix": "Ti\nTi 1 3.4\nCr 1 3.3 2 94\nTe 1 2.7 3 54 2 34\nTe 2 2.7 1 52 4 -180\nTe 1 2.9 5 87 3 118\nTe 2 2.9 4 87 5 -170", + "mbid": "mb-log-kvrh-09611", + "atom_sequences": "Ti Ti Cr Te Te Te Te", + "atom_sequences_plusplus": "Ti Ti Cr Te Te Te Te 3.84 6.89 7.46 116 104 90", + "crystal_text_llm": "3.8 6.9 7.5\n116 104 90\nTi\n0.25 0.30 0.51\nTi\n0.75 0.70 0.49\nCr\n0.00 0.00 0.00\nTe\n0.11 0.45 0.21\nTe\n0.89 0.55 0.79\nTe\n0.36 0.03 0.73\nTe\n0.64 0.97 0.27", + "slices": "Ti Ti Cr Te Te Te Te 0 2 o o o 0 6 - - o 0 6 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 5 o + o 1 5 + + o 1 4 o o o 1 2 + + + 2 4 - - - 2 6 - - o 2 6 o - o 2 5 - o - 2 5 o o - 2 3 o o o " + }, + { + "local_env": "C2/m\nO (1a) O1[Er][Er]2[Er][Er]([Er]1)[Er]2\nO (2i) O1[Er]2[Er]1O2.[Er]O[Er]\nO (2i) [Er]O[Er].[Er]O[Er]\nO (2i) [Er]O[Er]1O[Er][Er]O1\nO (2i) [Er]O[Er]O[Er].[Er]O[Er]\nEr (2i) [O][Er]([O])([O])([O])([O])[O]\nEr (2i) [O][Er]([O])([O])([O])([O])[O].[O]\nEr (2i) [O][Er]([O])([O])([O])([O])[O].[O]", + "composition": "Er6O9", + "cif_symmetrized": "data_Er2O3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.95\n_cell_length_b 3.46\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Er2O3\n_chemical_formula_sum 'Er12 O18'\n_cell_volume 406.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 4 0.03 0.5 0.81 1.0\n Er Er1 4 0.14 0.0 0.49 1.0\n Er Er2 4 0.19 0.0 0.14 1.0\n O O3 4 0.03 0.0 0.66 1.0\n O O4 4 0.13 0.5 0.28 1.0\n O O5 4 0.17 0.5 0.97 1.0\n O O6 4 0.21 0.5 0.62 1.0\n O O7 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Er2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 7.19\n_cell_length_c 8.57\n_cell_angle_alpha 100.07\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2O3\n_chemical_formula_sum 'Er6 O9'\n_cell_volume 203.32\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.53 0.06 0.81 1.0\n Er Er10 1 0.47 0.94 0.19 1.0\n Er Er11 1 0.81 0.62 0.86 1.0\n Er Er12 1 0.19 0.38 0.14 1.0\n Er Er13 1 0.86 0.73 0.51 1.0\n Er Er14 1 0.14 0.27 0.49 1.0\n O O0 1 0.71 0.41 0.62 1.0\n O O1 1 0.29 0.59 0.38 1.0\n O O2 1 0.97 0.94 0.34 1.0\n O O3 1 0.03 0.06 0.66 1.0\n O O4 1 0.67 0.35 0.97 1.0\n O O5 1 0.33 0.65 0.03 1.0\n O O6 1 0.0 0.0 0.0 1.0\n O O7 1 0.37 0.74 0.72 1.0\n O O8 1 0.63 0.26 0.28 1.0\n", + "zmatrix": "Er\nEr 1 9.0\nEr 1 3.8 2 44\nEr 2 3.8 3 67 1 0\nEr 3 3.2 2 16 4 75\nEr 4 3.2 5 58 1 19\nO 6 2.2 3 26 5 66\nO 5 2.2 4 26 6 -66\nO 2 2.2 5 32 8 -166\nO 1 2.2 6 32 7 166\nO 1 2.2 3 31 7 -180\nO 2 2.2 4 31 8 180\nO 4 2.7 6 91 12 180\nO 3 2.4 5 49 7 -107\nO 4 2.4 6 49 8 107", + "mbid": "mb-log-kvrh-09612", + "atom_sequences": "Er Er Er Er Er Er O O O O O O O O O", + "atom_sequences_plusplus": "Er Er Er Er Er Er O O O O O O O O O 3.46 7.19 8.57 100 90 103", + "crystal_text_llm": "3.5 7.2 8.6\n100 90 103\nEr\n0.53 0.06 0.81\nEr\n0.47 0.94 0.19\nEr\n0.81 0.62 0.86\nEr\n0.19 0.38 0.14\nEr\n0.86 0.73 0.51\nEr\n0.14 0.27 0.49\nO\n0.71 0.41 0.62\nO\n0.29 0.59 0.38\nO\n0.97 0.94 0.34\nO\n0.03 0.06 0.66\nO\n0.67 0.35 0.97\nO\n0.33 0.65 0.03\nO\n0.00 0.00 0.00\nO\n0.37 0.74 0.72\nO\n0.63 0.26 0.28", + "slices": "Er Er Er Er Er Er O O O O O O O O O 0 9 o o o 0 9 + o o 0 12 o o + 0 12 + o + 0 13 o - o 0 10 o o o 1 12 o + o 1 12 + + o 1 8 - o o 1 8 o o o 1 11 o o o 1 14 o + o 2 6 o o o 2 13 o o o 2 13 + o o 2 11 o o + 2 11 + o + 2 10 o o o 2 12 + + + 3 10 - o - 3 10 o o - 3 14 - o o 3 14 o o o 3 11 o o o 3 7 o o o 3 12 o o o 4 7 o o o 4 7 + o o 4 13 o o o 4 13 + o o 4 6 o o o 4 8 o o o 4 9 + + o 5 14 - o o 5 14 o o o 5 6 - o o 5 6 o o o 5 8 - - o 5 9 o o o 5 7 o o o 6 13 + o o 6 13 o o o 7 14 o o o 7 14 - o o 8 12 + + o 9 12 o o + 10 12 + o + 10 12 o o + 10 14 o o + 11 12 + + o 11 12 o + o 11 13 o o - " + }, + { + "local_env": "P2_1/m\nO (2e) [Al]O[Al].[Al].[Al]\nH (2e) [OH]\nO (2e) [OH]\nAl (2e) [O][Al]([O])([O])([O])([O])[O]", + "composition": "Al2H2O4", + "cif_symmetrized": "data_AlHO2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 2.91\n_cell_length_b 3.76\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural AlHO2\n_chemical_formula_sum 'Al2 H2 O4'\n_cell_volume 68.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.3 0.25 0.63 1.0\n H H1 2 0.05 0.75 0.02 1.0\n O O2 2 0.12 0.75 0.17 1.0\n O O3 2 0.28 0.75 0.57 1.0\n", + "cif_p1": "data_AlHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.33\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 26.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlHO2\n_chemical_formula_sum 'Al2 H2 O4'\n_cell_volume 68.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.7 0.67 0.25 1.0\n Al Al1 1 0.3 0.33 0.75 1.0\n H H2 1 0.05 0.96 0.25 1.0\n H H3 1 0.95 0.04 0.75 1.0\n O O4 1 0.28 0.3 0.25 1.0\n O O5 1 0.72 0.7 0.75 1.0\n O O6 1 0.12 0.05 0.25 1.0\n O O7 1 0.88 0.95 0.75 1.0\n", + "zmatrix": "Al\nAl 1 5.0\nH 1 2.6 2 37\nH 2 2.6 3 66 1 0\nO 2 1.9 3 65 4 -114\nO 1 1.9 4 65 3 114\nO 5 2.5 2 101 3 -157\nO 6 2.5 1 101 4 157", + "mbid": "mb-log-kvrh-09622", + "atom_sequences": "Al Al H H O O O O", + "atom_sequences_plusplus": "Al Al H H O O O O 6.48 6.33 3.76 90 90 26", + "crystal_text_llm": "6.5 6.3 3.8\n90 90 26\nAl\n0.70 0.67 0.25\nAl\n0.30 0.33 0.75\nH\n0.05 0.96 0.25\nH\n0.95 0.04 0.75\nO\n0.28 0.30 0.25\nO\n0.72 0.70 0.75\nO\n0.12 0.05 0.25\nO\n0.88 0.95 0.75", + "slices": "Al Al H H O O O O 0 6 + o o 0 6 o + o 0 4 + o o 0 4 o + o 0 5 o o - 0 5 o o o 1 4 o o o 1 4 o o + 1 5 o - o 1 5 - o o 1 7 o - o 1 7 - o o 2 6 o + o 3 7 o - o " + }, + { + "local_env": "P4/mcc\nNi (2a) [Nb]12345[Nb]6789[Nb]%10%112[Ni]2%121[Nb]1%133[Nb]346[Ni]468[Ni]8572[Nb]2%11%121[Nb]9%104[Nb]%133682\nSi (2c) [Nb]12345[Si]6789[Nb]%10%11%121[Nb]1%132[Nb]2%143[Si]356[Nb]54%10[Nb]4723[Nb]28%115[Si]9%121[Nb]%13%1442\nNb (8m) [Nb]12345[Si@]67[Si@@]81[Nb]19%104[Ni]4%11%125[Ni]5%13%142[Nb]27([Nb@]76[Nb]6%15%163[Nb@]81[Nb]%10%12%16[Nb]%11%14%15[Nb]%13276)[Nb@@]945", + "composition": "Nb8Ni2Si2", + "cif_symmetrized": "data_Nb4SiNi\n_symmetry_space_group_name_H-M P4/mcc\n_cell_length_a 6.26\n_cell_length_b 6.26\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 124\n_chemical_formula_structural Nb4SiNi\n_chemical_formula_sum 'Nb8 Si2 Ni2'\n_cell_volume 194.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 8 0.16 0.34 0.5 1.0\n Si Si1 2 0.5 0.5 0.25 1.0\n Ni Ni2 2 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Nb4SiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 6.26\n_cell_length_c 6.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4SiNi\n_chemical_formula_sum 'Nb8 Si2 Ni2'\n_cell_volume 194.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.5 0.16 0.34 1.0\n Nb Nb5 1 0.5 0.84 0.66 1.0\n Nb Nb6 1 0.5 0.66 0.16 1.0\n Nb Nb7 1 0.5 0.34 0.84 1.0\n Nb Nb8 1 0.0 0.84 0.34 1.0\n Nb Nb9 1 0.0 0.66 0.84 1.0\n Nb Nb10 1 0.0 0.34 0.16 1.0\n Nb Nb11 1 0.0 0.16 0.66 1.0\n Si Si0 1 0.75 0.5 0.5 1.0\n Si Si1 1 0.25 0.5 0.5 1.0\n Ni Ni2 1 0.75 0.0 0.0 1.0\n Ni Ni3 1 0.25 0.0 0.0 1.0\n", + "zmatrix": "Nb\nNb 1 4.8\nNb 2 3.4 1 45\nNb 1 3.4 2 45 3 180\nNb 3 3.0 2 61 1 105\nNb 2 3.0 4 61 5 53\nNb 1 3.0 3 61 5 46\nNb 4 3.0 1 61 6 53\nSi 4 2.7 2 51 1 36\nSi 9 2.5 2 62 4 65\nNi 1 2.6 7 103 9 -117\nNi 11 2.5 7 32 1 119", + "mbid": "mb-log-kvrh-09625", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Si Si Ni Ni", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Si Si Ni Ni 4.97 6.26 6.26 90 90 90", + "crystal_text_llm": "5.0 6.3 6.3\n90 90 90\nNb\n0.50 0.16 0.34\nNb\n0.50 0.84 0.66\nNb\n0.50 0.66 0.16\nNb\n0.50 0.34 0.84\nNb\n0.00 0.84 0.34\nNb\n0.00 0.66 0.84\nNb\n0.00 0.34 0.16\nNb\n0.00 0.16 0.66\nSi\n0.75 0.50 0.50\nSi\n0.25 0.50 0.50\nNi\n0.75 0.00 0.00\nNi\n0.25 0.00 0.00", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Si Si Ni Ni 0 11 o o o 0 4 o - o 0 4 + - o 0 6 o o o 0 6 + o o 0 9 o o o 0 7 o o o 0 7 + o o 0 10 o o o 0 2 o - o 0 1 o - o 0 3 o o - 0 8 o o o 1 9 o o o 1 5 o o o 1 5 + o o 1 4 o o o 1 4 + o o 1 11 o + + 1 7 o + o 1 7 + + o 1 8 o o o 1 2 o o + 1 10 o + + 1 3 o + o 2 9 o o o 2 6 o o o 2 6 + o o 2 11 o + o 2 5 o o - 2 5 + o - 2 4 o o o 2 4 + o o 2 3 o o - 2 8 o o o 2 10 o + o 3 7 o o o 3 7 + o o 3 11 o o + 3 9 o o o 3 5 o o o 3 5 + o o 3 6 o o + 3 6 + o + 3 10 o o + 3 8 o o o 4 8 - o o 4 10 - + o 4 5 o o - 4 9 o o o 4 11 o + o 4 6 o + o 4 7 o + o 5 8 - o o 5 10 - + + 5 9 o o o 5 6 o o + 5 7 o + o 5 11 o + + 6 10 - o o 6 8 - o o 6 11 o o o 6 7 o o - 6 9 o o o 7 10 - o + 7 8 - o o 7 11 o o + 7 9 o o o 8 9 o o o 8 9 + o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "P-6c2\nSc (2a) I[Sc](I)(I)I.[Sc]I.[Sc]I\nLi (2c) [Li]I.[Li]I.[Li]I.[I].[I].[I]\nI (6k) I[Sc][Sc](I)I.[Li].[Li]", + "composition": "I6Li2Sc2", + "cif_symmetrized": "data_LiScI3\n_symmetry_space_group_name_H-M P-6c2\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 188\n_chemical_formula_structural LiScI3\n_chemical_formula_sum 'Li2 Sc2 I6'\n_cell_volume 325.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z+1/2'\n 3 '-y, x-y, z'\n 4 'x, y, -z+1/2'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z+1/2'\n 7 '-y, -x, -z'\n 8 'x, x-y, z+1/2'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z+1/2'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.5 1.0\n Sc Sc1 2 0.0 0.0 0.0 1.0\n I I2 6 0.0 0.33 0.75 1.0\n", + "cif_p1": "data_LiScI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScI3\n_chemical_formula_sum 'Li2 Sc2 I6'\n_cell_volume 325.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Li Li1 1 0.33 0.67 0.0 1.0\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Sc Sc3 1 0.0 0.0 0.5 1.0\n I I4 1 0.67 0.67 0.75 1.0\n I I5 1 0.0 0.33 0.75 1.0\n I I6 1 0.33 1.0 0.75 1.0\n I I7 1 0.33 0.33 0.25 1.0\n I I8 1 0.67 1.0 0.25 1.0\n I I9 1 0.0 0.67 0.25 1.0\n", + "zmatrix": "Li\nLi 1 3.4\nSc 2 4.3 1 90\nSc 3 3.4 1 52 2 180\nI 1 3.0 4 91 2 -124\nI 4 3.0 1 44 5 92\nI 1 3.0 6 92 5 -92\nI 3 3.0 4 56 1 29\nI 1 3.0 2 56 5 58\nI 2 3.0 1 56 7 -58", + "mbid": "mb-log-kvrh-09636", + "atom_sequences": "Li Li Sc Sc I I I I I I", + "atom_sequences_plusplus": "Li Li Sc Sc I I I I I I 7.49 7.49 6.7 90 90 120", + "crystal_text_llm": "7.5 7.5 6.7\n90 90 120\nLi\n0.33 0.67 0.50\nLi\n0.33 0.67 0.00\nSc\n0.00 0.00 0.00\nSc\n0.00 0.00 0.50\nI\n0.67 0.67 0.75\nI\n0.00 0.33 0.75\nI\n0.33 1.00 0.75\nI\n0.33 0.33 0.25\nI\n0.67 1.00 0.25\nI\n0.00 0.67 0.25", + "slices": "Li Li Sc Sc I I I I I I 0 5 o o o 0 9 o o o 0 6 o o o 0 7 o o o 0 8 o o o 0 1 o o o 0 1 o o + 0 4 o o o 1 5 o o - 1 6 o o - 1 9 o o o 1 7 o o o 1 4 o o - 1 8 o o o 2 4 - - - 2 8 - - o 2 5 o o - 2 6 o - - 2 9 o - o 2 3 o o - 2 3 o o o 2 7 o o o 3 8 - - o 3 4 - - o 3 5 o o o 3 9 o - o 3 6 o - o 3 7 o o o " + }, + { + "local_env": "Pmmn\nSi (2a) [Si]1[Ni]2[Si]3456[Ni]781[Si][Ni]6[Ni]23([Ni]4[Si]8)[Ni]5[Si]7\nNi (2a) [Si][Ni]1234[Si][Ni][Si]4([Ni][Si]1)([Ni][Si]2)[Ni][Si]3", + "composition": "Ni2Si2", + "cif_symmetrized": "data_SiNi\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.06\n_cell_length_b 3.24\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural SiNi\n_chemical_formula_sum 'Si2 Ni2'\n_cell_volume 46.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.0 0.0 0.84 1.0\n Ni Ni1 2 0.0 0.0 0.34 1.0\n", + "cif_p1": "data_SiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.24\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNi\n_chemical_formula_sum 'Si2 Ni2'\n_cell_volume 46.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.25 0.84 1.0\n Si Si1 1 0.75 0.75 0.16 1.0\n Ni Ni2 1 0.25 0.25 0.34 1.0\n Ni Ni3 1 0.75 0.75 0.66 1.0\n", + "zmatrix": "Si\nSi 1 3.9\nNi 1 2.4 2 35\nNi 2 2.4 1 35 3 180", + "mbid": "mb-log-kvrh-09643", + "atom_sequences": "Si Si Ni Ni", + "atom_sequences_plusplus": "Si Si Ni Ni 3.06 3.24 4.7 90 90 90", + "crystal_text_llm": "3.1 3.2 4.7\n90 90 90\nSi\n0.25 0.25 0.84\nSi\n0.75 0.75 0.16\nNi\n0.25 0.25 0.34\nNi\n0.75 0.75 0.66", + "slices": "Si Si Ni Ni 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - - + 0 1 - o + 0 1 o - + 0 1 o o + 0 2 o o o 0 2 o o + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o " + }, + { + "local_env": "Cm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nO (1a) [O][V]O[V][O].[V]\nO (1a) [V]1O[V]O[V]O1.[Ni]\nO (1a) [V]O[Ni]\nO (1a) [V]O[Ni].[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V].[Ni]\nO (1a) [V]O[V].[Ni]O[Ni]\nO (1a) [V]O[V].[V]", + "composition": "NiO8V3", + "cif_symmetrized": "data_V3NiO8\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 12.14\n_cell_length_b 3.77\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural V3NiO8\n_chemical_formula_sum 'V6 Ni2 O16'\n_cell_volume 283.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.1 0.5 0.72 1.0\n V V1 2 0.29 0.0 0.7 1.0\n V V2 2 0.4 0.0 0.28 1.0\n Ni Ni3 2 0.2 0.5 0.31 1.0\n O O4 2 0.05 0.5 0.35 1.0\n O O5 2 0.13 0.0 0.69 1.0\n O O6 2 0.13 0.5 0.99 1.0\n O O7 2 0.25 0.0 0.37 1.0\n O O8 2 0.26 0.5 0.66 1.0\n O O9 2 0.36 0.0 0.99 1.0\n O O10 2 0.38 0.5 0.29 1.0\n O O11 2 0.45 0.0 0.64 1.0\n", + "cif_p1": "data_V3NiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.36\n_cell_length_c 6.46\n_cell_angle_alpha 73.86\n_cell_angle_beta 106.14\n_cell_angle_gamma 145.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3NiO8\n_chemical_formula_sum 'V3 Ni1 O8'\n_cell_volume 141.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.4 0.6 0.28 1.0\n V V1 1 0.6 0.4 0.72 1.0\n V V2 1 0.29 0.71 0.7 1.0\n Ni Ni3 1 0.7 0.3 0.31 1.0\n O O4 1 0.13 0.87 0.69 1.0\n O O5 1 0.25 0.75 0.37 1.0\n O O6 1 0.36 0.64 0.99 1.0\n O O7 1 0.45 0.55 0.64 1.0\n O O8 1 0.55 0.45 0.35 1.0\n O O9 1 0.63 0.37 0.99 1.0\n O O10 1 0.76 0.24 0.66 1.0\n O O11 1 0.88 0.12 0.29 1.0\n", + "zmatrix": "V\nV 1 3.2\nV 1 3.3 2 69\nNi 2 3.3 1 69 3 180\nO 3 2.0 1 127 2 180\nO 3 2.0 1 36 5 0\nO 3 1.8 5 99 2 0\nO 2 1.8 3 14 1 0\nO 1 1.7 4 12 2 0\nO 2 1.6 8 104 7 0\nO 2 2.0 4 41 9 -180\nO 4 2.1 11 94 9 180", + "mbid": "mb-log-kvrh-09645", + "atom_sequences": "V V V Ni O O O O O O O O", + "atom_sequences_plusplus": "V V V Ni O O O O O O O O 6.36 6.36 6.46 73 106 145", + "crystal_text_llm": "6.4 6.4 6.5\n73 106 145\nV\n0.40 0.60 0.28\nV\n0.60 0.40 0.72\nV\n0.29 0.71 0.70\nNi\n0.70 0.30 0.31\nO\n0.13 0.87 0.69\nO\n0.25 0.75 0.37\nO\n0.36 0.64 0.99\nO\n0.45 0.55 0.64\nO\n0.55 0.45 0.35\nO\n0.63 0.37 0.99\nO\n0.76 0.24 0.66\nO\n0.88 0.12 0.29", + "slices": "V V V Ni O O O O O O O O 0 11 - o o 0 11 o + o 0 6 o o - 0 5 o o o 0 8 o o o 1 4 o - o 1 4 + o o 1 7 o o o 1 10 o o o 1 9 o o o 2 10 - o o 2 10 o + o 2 5 o o o 2 4 o o o 2 7 o o o 2 6 o o o 3 5 o - o 3 5 + o o 3 9 o o - 3 8 o o o 3 11 o o o 3 10 o o o " + }, + { + "local_env": "P-43m\nGe (3d) [As][Ge]([As])([As])[As]\nAs (4e) [Ge][As]([Ge])[Ge].[As].[As].[As]", + "composition": "As4Ge3", + "cif_symmetrized": "data_Ge3As4\n_symmetry_space_group_name_H-M P-43m\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 215\n_chemical_formula_structural Ge3As4\n_chemical_formula_sum 'Ge3 As4'\n_cell_volume 167.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'z, x, y'\n 10 '-z, y, -x'\n 11 'z, -x, -y'\n 12 '-z, -y, x'\n 13 '-z, x, -y'\n 14 'z, y, x'\n 15 '-z, -x, y'\n 16 'z, -y, -x'\n 17 'y, z, x'\n 18 '-x, -z, y'\n 19 '-y, z, -x'\n 20 'x, -z, -y'\n 21 '-y, -z, x'\n 22 'x, z, y'\n 23 'y, -z, -x'\n 24 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 3 0.0 0.0 0.5 1.0\n As As1 4 0.28 0.28 0.72 1.0\n", + "cif_p1": "data_Ge3As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge3As4\n_chemical_formula_sum 'Ge3 As4'\n_cell_volume 167.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.0 0.5 1.0\n Ge Ge2 1 0.0 0.5 0.5 1.0\n As As3 1 0.72 0.72 0.22 1.0\n As As4 1 0.28 0.28 0.22 1.0\n As As5 1 0.28 0.72 0.78 1.0\n As As6 1 0.72 0.28 0.78 1.0\n", + "zmatrix": "Ge\nGe 1 3.9\nGe 2 3.9 1 60\nAs 3 4.4 2 64 1 -102\nAs 1 2.5 2 39 3 44\nAs 3 2.5 4 62 5 142\nAs 2 2.5 6 50 4 83", + "mbid": "mb-log-kvrh-09650", + "atom_sequences": "Ge Ge Ge As As As As", + "atom_sequences_plusplus": "Ge Ge Ge As As As As 5.51 5.51 5.52 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nGe\n0.00 0.00 0.00\nGe\n0.50 0.00 0.50\nGe\n0.00 0.50 0.50\nAs\n0.72 0.72 0.22\nAs\n0.28 0.28 0.22\nAs\n0.28 0.72 0.78\nAs\n0.72 0.28 0.78", + "slices": "Ge Ge Ge As As As As 0 3 - - o 0 6 - o - 0 5 o - - 0 4 o o o 1 5 o - o 1 4 o o o 1 3 o - o 1 6 o o o 2 6 - o o 2 3 - o o 2 4 o o o 2 5 o o o " + }, + { + "local_env": "P6_3/mmc\nZn (2a) [Sr]1[Zn@]23[Zn]456[Zn]7892[Zn]2%1034[Zn]31([Sr]5)([Sr]6)[Zn]2([Zn@@]%103[Sr]7)([Sr]8)[Sr]9\nSr (4f) [Zn][Zn]1[Zn]2[Zn]1[Sr][Zn]1[Zn]3[Zn]1[Sr][Zn@]14[Zn@]([Sr]2)([Sr]1)[Zn]4[Zn][Sr][Zn]3\nZn (6h) [Zn]1[Sr][Zn]2([Sr]1)[Sr][Zn]134[Sr][Zn]5674[Zn]4([Sr]2)([Zn@]15[Zn@]364)[Sr]7", + "composition": "Sr4Zn8", + "cif_symmetrized": "data_SrZn2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SrZn2\n_chemical_formula_sum 'Sr4 Zn8'\n_cell_volume 276.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.33 0.67 0.45 1.0\n Zn Zn1 6 0.16 0.31 0.75 1.0\n Zn Zn2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_SrZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZn2\n_chemical_formula_sum 'Sr4 Zn8'\n_cell_volume 276.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.33 0.67 0.45 1.0\n Sr Sr9 1 0.67 0.33 0.95 1.0\n Sr Sr10 1 0.67 0.33 0.55 1.0\n Sr Sr11 1 0.33 0.67 0.05 1.0\n Zn Zn0 1 0.16 0.31 0.75 1.0\n Zn Zn1 1 0.84 0.16 0.25 1.0\n Zn Zn2 1 0.31 0.16 0.25 1.0\n Zn Zn3 1 0.69 0.84 0.75 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.84 0.69 0.25 1.0\n Zn Zn7 1 0.16 0.84 0.75 1.0\n", + "zmatrix": "Sr\nSr 1 5.7\nSr 1 3.6 2 37\nSr 1 3.6 3 106 2 180\nZn 1 3.3 2 34 3 121\nZn 3 3.3 1 108 4 0\nZn 6 3.1 3 62 1 -35\nZn 5 3.1 1 62 2 36\nZn 7 2.8 4 66 6 -114\nZn 7 2.8 5 30 1 -131\nZn 6 3.1 7 60 3 -72\nZn 5 3.1 8 60 1 -72", + "mbid": "mb-log-kvrh-09652", + "atom_sequences": "Sr Sr Sr Sr Zn Zn Zn Zn Zn Zn Zn Zn", + "atom_sequences_plusplus": "Sr Sr Sr Sr Zn Zn Zn Zn Zn Zn Zn Zn 5.94 5.94 9.07 90 90 120", + "crystal_text_llm": "5.9 5.9 9.1\n90 90 119\nSr\n0.33 0.67 0.45\nSr\n0.67 0.33 0.95\nSr\n0.67 0.33 0.55\nSr\n0.33 0.67 0.05\nZn\n0.16 0.31 0.75\nZn\n0.84 0.16 0.25\nZn\n0.31 0.16 0.25\nZn\n0.69 0.84 0.75\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.84 0.69 0.25\nZn\n0.16 0.84 0.75", + "slices": "Sr Sr Sr Sr Zn Zn Zn Zn Zn Zn Zn Zn 0 5 - o o 0 5 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 6 o + o 0 6 o o o 0 10 - o o 0 10 o o o 0 9 o + o 0 9 o o o 0 9 + + o 0 11 o o o 0 4 o o o 0 3 o o o 0 7 o o o 1 4 o o o 1 4 + o o 1 11 o - o 1 11 + o o 1 8 o o + 1 8 + o + 1 8 + + + 1 6 o o + 1 7 o o o 1 7 o - o 1 3 o o + 1 3 o - + 1 3 + o + 1 5 o o + 1 2 o o o 1 10 o o + 2 9 o o o 2 9 + o o 2 9 + + o 2 6 o o o 2 4 o o o 2 4 + o o 2 11 o - o 2 11 + o o 2 7 o o o 2 7 o - o 2 5 o o o 2 10 o o o 3 5 - o o 3 5 o + o 3 8 o + o 3 8 o o o 3 8 + + o 3 11 o o - 3 6 o + o 3 6 o o o 3 10 - o o 3 10 o o o 3 4 o o - 3 7 o o - 4 7 - - o 4 7 o o o 4 11 o o o 4 11 o - o 4 9 o o o 4 8 o o + 5 10 o o o 5 10 o - o 5 6 o o o 5 6 + o o 5 8 + o o 5 9 + o o 6 8 o o o 6 9 o o o 6 10 - - o 6 10 o o o 7 11 o o o 7 11 + o o 7 9 + + o 7 8 + + + 8 11 o - - 8 10 - - o 9 10 - - o 9 11 o - o " + }, + { + "local_env": "P4/mmm\nTi (1a) [Ga][Ga]1[Ga]2[Ga]3[Ga][Ti]4562[Ga]1[Ga]1[Ga]5[Ga]([Ga]34)[Ga]61.[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Ti@]23[Ga][Ti@@]41[Ga][Ti@]15[Ga]4[Ga]4[Ga]3[Ti@@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Ti]452[Ni]263[Ga]5[Ga]4[Ga]3[Ti]4[Ga]1[Ni]134[Ga]2[Ga]61", + "composition": "Ga5NiTi", + "cif_symmetrized": "data_TiGa5Ni\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiGa5Ni\n_chemical_formula_sum 'Ti1 Ga5 Ni1'\n_cell_volume 110.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.29 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGa5Ni\n_chemical_formula_sum 'Ti1 Ga5 Ni1'\n_cell_volume 110.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.29 1.0\n Ga Ga2 1 0.0 0.5 0.71 1.0\n Ga Ga3 1 0.5 0.0 0.29 1.0\n Ga Ga4 1 0.5 0.0 0.71 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ti\nGa 1 2.8\nGa 2 2.7 1 132\nGa 1 2.8 2 63 3 -56\nGa 4 2.7 3 48 2 180\nGa 2 2.8 4 58 1 -76\nNi 3 2.5 5 53 2 48", + "mbid": "mb-log-kvrh-09656", + "atom_sequences": "Ti Ga Ga Ga Ga Ga Ni", + "atom_sequences_plusplus": "Ti Ga Ga Ga Ga Ga Ni 4.14 4.14 6.43 90 90 90", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 90\nTi\n0.00 0.00 0.00\nGa\n0.00 0.50 0.29\nGa\n0.00 0.50 0.71\nGa\n0.50 0.00 0.29\nGa\n0.50 0.00 0.71\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", + "slices": "Ti Ga Ga Ga Ga Ga Ni 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 4 - o - 0 4 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 1 o - o 0 1 o o o 0 6 o o - 0 6 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 1 2 o o o 2 4 - o o 2 4 - + o 2 4 o o o 2 4 o + o 2 5 - o + 2 5 o o + 2 6 o o o 2 6 o + o 3 6 o o o 3 6 + o o 3 5 o - o 3 5 o o o 3 4 o o o 4 6 o o o 4 6 + o o 4 5 o - + 4 5 o o + " + }, + { + "local_env": "I-42d\nK (2a) [O][K].[O].[O].[O].[O].[O].[O].[O]\nCo (2b) [O][Co]([O])([O])[O]\nO (4d) [Co]O[Co]", + "composition": "Co2K2O4", + "cif_symmetrized": "data_KCoO2\n_symmetry_space_group_name_H-M I-42d\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 122\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K4 Co4 O8'\n_cell_volume 250.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y+1/2, -z+1/4'\n 6 'y, x+1/2, z+1/4'\n 7 '-x, y+1/2, -z+1/4'\n 8 '-y, -x+1/2, z+1/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y, -z+3/4'\n 14 'y+1/2, x, z+3/4'\n 15 '-x+1/2, y, -z+3/4'\n 16 '-y+1/2, -x, z+3/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 4 0.0 0.0 0.0 1.0\n Co Co1 4 0.0 0.0 0.5 1.0\n O O2 8 0.13 0.25 0.62 1.0\n", + "cif_p1": "data_KCoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 96.22\n_cell_angle_beta 116.48\n_cell_angle_gamma 116.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 125.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.5 0.25 0.75 1.0\n K K5 1 1.0 0.5 0.5 1.0\n Co Co6 1 0.5 0.75 0.25 1.0\n Co Co7 1 0.0 0.0 0.0 1.0\n O O0 1 0.12 0.38 0.99 1.0\n O O1 1 0.38 0.01 0.13 1.0\n O O2 1 0.62 0.74 0.63 1.0\n O O3 1 0.88 0.87 0.26 1.0\n", + "zmatrix": "K\nK 1 3.4\nCo 2 3.4 1 73\nCo 1 3.4 3 53 2 -96\nO 1 3.2 4 105 3 90\nO 4 1.9 2 34 1 -104\nO 3 1.9 1 34 2 -104\nO 3 1.9 2 53 7 130", + "mbid": "mb-log-kvrh-09662", + "atom_sequences": "K K Co Co O O O O", + "atom_sequences_plusplus": "K K Co Co O O O O 5.53 5.53 5.53 96 116 116", + "crystal_text_llm": "5.5 5.5 5.5\n96 116 116\nK\n0.50 0.25 0.75\nK\n1.00 0.50 0.50\nCo\n0.50 0.75 0.25\nCo\n0.00 0.00 0.00\nO\n0.12 0.38 0.99\nO\n0.38 0.01 0.13\nO\n0.62 0.74 0.63\nO\n0.88 0.87 0.26", + "slices": "K K Co Co O O O O 0 3 o o o 0 3 o o + 0 3 + o + 0 3 + + + 0 7 - - o 0 7 o o + 0 1 - - o 0 1 - o o 0 1 o o o 0 1 o o + 0 6 o o o 0 6 o - o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o o + 1 5 o o o 1 5 + + + 1 2 o - o 1 2 o o o 1 2 + o o 1 2 + o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 + o o 1 4 + o - 1 4 + o o 2 4 o o - 2 5 o + o 2 6 o o o 2 7 o o o 3 6 - - - 3 7 - - o 3 4 o o - 3 5 o o o " + }, + { + "local_env": "R3c\nBi (2a) [O][Bi]([O])[O].[O].[O].[O]\nGa (2a) [O][Ga]([O])[O].[O].[O].[O]\nO (6b) [Ga]O[Ga][Bi].[Bi]", + "composition": "Bi2Ga2O6", + "cif_symmetrized": "data_GaBiO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 13.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga6 Bi6 O18'\n_cell_volume 375.15\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 6 0.0 0.0 0.49 1.0\n Bi Bi1 6 0.0 0.0 0.21 1.0\n O O2 18 0.02 0.58 0.76 1.0\n", + "cif_p1": "data_GaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 60.0\n_cell_angle_beta 60.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga2 Bi2 O6'\n_cell_volume 125.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.47 0.49 0.02 1.0\n Ga Ga1 1 0.97 0.99 0.02 1.0\n Bi Bi2 1 0.64 0.21 0.57 1.0\n Bi Bi3 1 0.14 0.71 0.57 1.0\n O O4 1 0.77 0.27 0.91 1.0\n O O5 1 0.77 0.82 0.5 1.0\n O O6 1 0.77 0.68 0.05 1.0\n O O7 1 0.27 0.32 0.91 1.0\n O O8 1 0.27 0.18 0.5 1.0\n O O9 1 0.27 0.77 0.05 1.0\n", + "zmatrix": "Ga\nGa 1 4.0\nBi 1 3.3 2 58\nBi 1 3.6 2 61 3 84\nO 3 2.5 2 82 4 -102\nO 2 2.0 5 36 3 126\nO 2 2.0 1 14 3 38\nO 3 2.3 4 36 5 46\nO 1 2.0 3 43 8 -57\nO 1 2.0 4 42 7 -116", + "mbid": "mb-log-kvrh-09666", + "atom_sequences": "Ga Ga Bi Bi O O O O O O", + "atom_sequences_plusplus": "Ga Ga Bi Bi O O O O O O 5.64 5.58 5.58 60 60 90", + "crystal_text_llm": "5.6 5.6 5.6\n59 60 89\nGa\n0.47 0.49 0.02\nGa\n0.97 0.99 0.02\nBi\n0.64 0.21 0.57\nBi\n0.14 0.71 0.57\nO\n0.77 0.27 0.91\nO\n0.77 0.82 0.50\nO\n0.77 0.68 0.05\nO\n0.27 0.32 0.91\nO\n0.27 0.18 0.50\nO\n0.27 0.77 0.05", + "slices": "Ga Ga Bi Bi O O O O O O 0 7 o o - 0 8 o o o 0 9 o o o 0 4 o o - 0 5 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 4 o + - 1 9 + o o 1 8 + + - 1 7 + + - 2 8 o o o 2 9 o - + 2 6 o o o 2 7 o o o 2 5 o - o 2 4 o o o 3 4 - o o 3 6 - o + 3 5 - o o 3 8 o + o 3 7 o o o 3 9 o o o " + }, + { + "local_env": "P6_3/mmc\nPr (2d) [Ac]1234[Ac]567[Ac]891[Pr]1%1045[Ac]45%11[Ac@@]%122[Ac@@]34[Ac@]27[Ac@]36[Ac@]48[Ac@]9%12[Ac]154[Ac]%10%1123\nAc (6h) [Pr@@]123[Ac@]45[Ac@@]61[Ac@@]17[Ac@@]85[Ac]59%10[Ac]%1134[Ac]34%125[Ac]5%132[Pr]613[Ac]%12%13([Pr]9%1145)[Pr@]78%10", + "composition": "Ac6Pr2", + "cif_symmetrized": "data_Ac3Pr\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Ac3Pr\n_chemical_formula_sum 'Ac6 Pr2'\n_cell_volume 343.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 6 0.17 0.34 0.25 1.0\n Pr Pr1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Ac3Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac3Pr\n_chemical_formula_sum 'Ac6 Pr2'\n_cell_volume 343.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.17 0.34 0.25 1.0\n Ac Ac1 1 0.66 0.83 0.25 1.0\n Ac Ac2 1 0.17 0.83 0.25 1.0\n Ac Ac3 1 0.83 0.66 0.75 1.0\n Ac Ac4 1 0.34 0.17 0.75 1.0\n Ac Ac5 1 0.83 0.17 0.75 1.0\n Pr Pr6 1 0.33 0.67 0.75 1.0\n Pr Pr7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Ac\nAc 1 3.9\nAc 1 3.9 2 60\nAc 2 3.9 1 90 3 126\nAc 4 3.9 1 45 2 -180\nAc 5 3.9 4 60 2 126\nPr 1 3.9 3 60 2 70\nPr 6 3.9 5 60 4 -70", + "mbid": "mb-log-kvrh-09668", + "atom_sequences": "Ac Ac Ac Ac Ac Ac Pr Pr", + "atom_sequences_plusplus": "Ac Ac Ac Ac Ac Ac Pr Pr 7.89 7.89 6.37 90 90 120", + "crystal_text_llm": "7.9 7.9 6.4\n90 90 119\nAc\n0.17 0.34 0.25\nAc\n0.66 0.83 0.25\nAc\n0.17 0.83 0.25\nAc\n0.83 0.66 0.75\nAc\n0.34 0.17 0.75\nAc\n0.83 0.17 0.75\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25", + "slices": "Ac Ac Ac Ac Ac Ac Pr Pr 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "I4/mmm\nO (1a) [Co]O[Co][Co][Co].[Li].[Li]\nCo (1b) [O][Co](F)(F)([O])([O])[O]\nLi (2e) [Li]F.[F].[F].[F].[F].[F]\nF (2e) [Li]F.[Li].[Li].[Li].[Li].[Li]\nLi (2e) [Li]F.[O].[F].[F].[F].[F]\nF (2e) [Li][Li].[Li][Li].[Li]F.[Co]", + "composition": "CoF4Li4O", + "cif_symmetrized": "data_Li4CoOF4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 20.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li4CoOF4\n_chemical_formula_sum 'Li8 Co2 O2 F8'\n_cell_volume 178.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.1 1.0\n Li Li1 4 0.0 0.0 0.3 1.0\n Co Co2 2 0.0 0.0 0.5 1.0\n O O3 2 0.0 0.0 0.0 1.0\n F F4 4 0.0 0.0 0.2 1.0\n F F5 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_Li4CoOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 10.69\n_cell_angle_alpha 97.84\n_cell_angle_beta 97.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4CoOF4\n_chemical_formula_sum 'Li4 Co1 O1 F4'\n_cell_volume 89.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 0.99 1.0\n Li Li1 1 0.2 0.2 0.41 1.0\n Li Li2 1 0.8 0.8 0.6 1.0\n Li Li3 1 0.4 0.4 0.8 1.0\n Co Co4 1 0.6 0.6 0.2 1.0\n O O5 1 0.1 0.1 0.2 1.0\n F F6 1 0.49 0.49 0.99 1.0\n F F7 1 0.71 0.71 0.41 1.0\n F F8 1 0.3 0.3 0.6 1.0\n F F9 1 0.9 0.9 0.8 1.0\n", + "zmatrix": "Li\nLi 1 6.5\nLi 2 2.9 1 26\nLi 3 2.9 1 46 2 0\nCo 2 3.0 3 92 4 180\nO 5 2.1 2 46 3 180\nF 4 2.0 1 45 3 -180\nF 3 2.0 2 45 5 0\nF 4 2.0 3 46 2 0\nF 3 2.0 4 46 1 0", + "mbid": "mb-log-kvrh-09669", + "atom_sequences": "Li Li Li Li Co O F F F F", + "atom_sequences_plusplus": "Li Li Li Li Co O F F F F 2.92 2.92 10.69 97 97 90", + "crystal_text_llm": "2.9 2.9 10.7\n97 97 90\nLi\n1.00 1.00 0.99\nLi\n0.20 0.20 0.41\nLi\n0.80 0.80 0.60\nLi\n0.40 0.40 0.80\nCo\n0.60 0.60 0.20\nO\n0.10 0.10 0.20\nF\n0.49 0.49 0.99\nF\n0.71 0.71 0.41\nF\n0.30 0.30 0.60\nF\n0.90 0.90 0.80", + "slices": "Li Li Li Li Co O F F F F 0 9 o o o 0 6 o o o 0 6 o + o 0 6 + o o 0 6 + + o 0 5 + + + 1 5 o o o 1 7 - - o 1 7 - o o 1 7 o - o 1 7 o o o 1 8 o o o 2 7 o o o 2 8 o o o 2 8 o + o 2 8 + o o 2 8 + + o 2 9 o o o 3 8 o o o 3 9 - - o 3 9 - o o 3 9 o - o 3 9 o o o 3 6 o o o 4 6 o o - 4 5 o o o 4 5 o + o 4 5 + o o 4 5 + + o 4 7 o o o " + }, + { + "local_env": "I4_1/a\nW (2a) [O][W]([O])([O])[O]\nPb (2b) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (8f) O=[W]", + "composition": "O8Pb2W2", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 12.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb4 W4 O16'\n_cell_volume 379.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.0 0.5 1.0\n W W1 4 0.0 0.0 0.0 1.0\n O O2 16 0.14 0.26 0.33 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 7.28\n_cell_angle_alpha 112.48\n_cell_angle_beta 112.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 189.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb10 1 0.38 0.12 0.75 1.0\n Pb Pb11 1 0.62 0.88 0.25 1.0\n W W8 1 0.88 0.62 0.75 1.0\n W W9 1 0.12 0.38 0.25 1.0\n O O0 1 0.19 0.57 0.91 1.0\n O O1 1 0.35 0.69 0.41 1.0\n O O2 1 0.07 0.22 0.41 1.0\n O O3 1 0.72 0.85 0.91 1.0\n O O4 1 0.28 0.15 0.09 1.0\n O O5 1 0.93 0.78 0.59 1.0\n O O6 1 0.65 0.31 0.59 1.0\n O O7 1 0.81 0.43 0.09 1.0\n", + "zmatrix": "Pb\nPb 1 6.9\nW 1 3.9 2 32\nW 2 3.9 1 32 3 -180\nO 1 2.7 4 77 3 88\nO 4 1.8 2 36 3 53\nO 4 1.8 1 27 6 -136\nO 3 1.8 6 74 5 -45\nO 4 1.8 7 108 6 119\nO 3 1.8 2 27 8 -116\nO 3 1.8 1 36 8 -145\nO 2 2.7 10 73 9 -58", + "mbid": "mb-log-kvrh-09675", + "atom_sequences": "Pb Pb W W O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb W W O O O O O O O O 5.57 5.57 7.28 112 112 90", + "crystal_text_llm": "5.6 5.6 7.3\n112 112 90\nPb\n0.38 0.12 0.75\nPb\n0.62 0.88 0.25\nW\n0.88 0.62 0.75\nW\n0.12 0.38 0.25\nO\n0.19 0.57 0.91\nO\n0.35 0.69 0.41\nO\n0.07 0.22 0.41\nO\n0.72 0.85 0.91\nO\n0.28 0.15 0.09\nO\n0.93 0.78 0.59\nO\n0.65 0.31 0.59\nO\n0.81 0.43 0.09", + "slices": "Pb Pb W W O O O O O O O O 0 9 - - o 0 6 o o o 0 8 o o + 0 4 o o o 0 5 o - o 0 7 o - o 0 10 o o o 0 11 o o + 1 4 o o - 1 5 o o o 1 8 o + o 1 10 o + o 1 11 o o o 1 7 o o - 1 9 o o o 1 6 + + o 2 10 o o o 2 7 o o o 2 4 + o o 2 9 o o o 3 6 o o o 3 11 - o o 3 8 o o o 3 5 o o o " + }, + { + "local_env": "P6_3/mmc\nNi (2a) [Si]12[Ni]3[Si@]45[Ni@@]61[Si@]17[Ni]89%106[Ni@]62[Si]2%113[Ni]3%12%134[Ni]451[Ni]19%11%12[Ni]57%10[Si@@]86[Ni@]23[Si]%13415\nNi (2c) [Si]1234[Ni@]56[Ni@@]71[Si]186[Ni]69%103[Ni]3%114[Ni@@]42[Si@]79[Ni@]28[Si]%10%114[Ni@@]12[Si@]563\nSi (2d) [Ni]1234[Ni@]56[Si]7892[Ni]2%103[Ni@]31[Ni]147[Ni@]45[Ni]579[Ni@]62[Ni@]%105[Ni@@]83[Ni@@]147", + "composition": "Ni4Si2", + "cif_symmetrized": "data_SiNi2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural SiNi2\n_chemical_formula_sum 'Si2 Ni4'\n_cell_volume 65.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 2 0.33 0.67 0.75 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n Ni Ni2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_SiNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNi2\n_chemical_formula_sum 'Si2 Ni4'\n_cell_volume 65.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n Ni Ni2 1 0.33 0.67 0.25 1.0\n Ni Ni3 1 0.67 0.33 0.75 1.0\n Ni Ni4 1 0.0 0.0 0.5 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Si\nSi 1 3.4\nNi 1 2.3 2 48\nNi 2 2.3 1 48 3 180\nNi 2 2.6 3 61 1 -60\nNi 5 2.5 3 61 1 -74", + "mbid": "mb-log-kvrh-09678", + "atom_sequences": "Si Si Ni Ni Ni Ni", + "atom_sequences_plusplus": "Si Si Ni Ni Ni Ni 3.9 3.9 4.98 90 90 120", + "crystal_text_llm": "3.9 3.9 5.0\n90 90 119\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75\nNi\n0.33 0.67 0.25\nNi\n0.67 0.33 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00", + "slices": "Si Si Ni Ni Ni Ni 0 5 o o o 0 5 + o o 0 5 + + o 0 4 o o o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 o - o 0 2 + o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o o o 1 3 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 5 o + + 1 5 o o + 1 5 + + + 1 2 o o o 1 2 o o + 2 5 o + o 2 5 o o o 2 5 + + o 2 4 o + o 2 4 o o o 2 4 + + o 3 4 o o o 3 4 + o o 3 4 + + o 3 5 o o + 3 5 + o + 3 5 + + + 4 5 o o o 4 5 o o + " + }, + { + "local_env": "Pnma\nRu (4c) [Ru]1[Sb][Ru]234([Sb]1)[Sb][Ru]1[Sb]3[Ru][Sb]2[Ru][Sb]41\nSb (4c) [Sb]1[Ru]2[Ru][Ru@@]34[Ru]1[Sb][Ru]([Sb]23)[Ru]4", + "composition": "Ru4Sb4", + "cif_symmetrized": "data_SbRu\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 5.96\n_cell_length_b 3.8\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural SbRu\n_chemical_formula_sum 'Sb4 Ru4'\n_cell_volume 150.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 4 0.2 0.25 0.42 1.0\n Ru Ru1 4 0.01 0.25 0.79 1.0\n", + "cif_p1": "data_SbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 5.96\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRu\n_chemical_formula_sum 'Sb4 Ru4'\n_cell_volume 150.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb4 1 0.75 0.8 0.42 1.0\n Sb Sb5 1 0.25 0.2 0.58 1.0\n Sb Sb6 1 0.75 0.3 0.08 1.0\n Sb Sb7 1 0.25 0.7 0.92 1.0\n Ru Ru0 1 0.75 0.99 0.79 1.0\n Ru Ru1 1 0.25 0.01 0.21 1.0\n Ru Ru2 1 0.75 0.49 0.71 1.0\n Ru Ru3 1 0.25 0.51 0.29 1.0\n", + "zmatrix": "Sb\nSb 1 4.2\nSb 1 3.7 2 58\nSb 2 3.7 1 58 3 180\nRu 4 2.7 1 45 2 159\nRu 3 2.7 2 45 1 -159\nRu 1 2.6 4 44 2 -50\nRu 2 2.6 3 44 1 50", + "mbid": "mb-log-kvrh-09685", + "atom_sequences": "Sb Sb Sb Sb Ru Ru Ru Ru", + "atom_sequences_plusplus": "Sb Sb Sb Sb Ru Ru Ru Ru 3.8 5.96 6.66 90 90 90", + "crystal_text_llm": "3.8 6.0 6.7\n90 90 90\nSb\n0.75 0.80 0.42\nSb\n0.25 0.20 0.58\nSb\n0.75 0.30 0.08\nSb\n0.25 0.70 0.92\nRu\n0.75 0.99 0.79\nRu\n0.25 0.01 0.21\nRu\n0.75 0.49 0.71\nRu\n0.25 0.51 0.29", + "slices": "Sb Sb Sb Sb Ru Ru Ru Ru 0 7 o o o 0 7 + o o 0 5 o + o 0 5 + + o 0 6 o o o 0 4 o o o 1 4 - - o 1 4 o - o 1 6 - o o 1 6 o o o 1 5 o o o 1 7 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 4 o - - 2 6 o o - 3 6 - o o 3 6 o o o 3 4 - o o 3 4 o o o 3 7 o o + 3 5 o + + 4 6 o o o 4 6 o + o 5 7 o - o 5 7 o o o " + }, + { + "local_env": "I4/mmm\nAl (1a) [Li][Al]([Li])([Li])[Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Li]\nLi (1b) [Li][Li].[Li][Li].[Li][Li].[Li][Al].[Li].[Li].[Al].[Al].[Al]\nLi (2d) [Li][Li].[Li][Al].[Li][Al].[Li][Al].[Li][Al].[Li].[Li].[Li]", + "composition": "AlLi3", + "cif_symmetrized": "data_Li3Al\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 8.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3Al\n_chemical_formula_sum 'Li6 Al2'\n_cell_volume 134.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Al Al2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Li3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 135.68\n_cell_angle_beta 135.68\n_cell_angle_gamma 64.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Al\n_chemical_formula_sum 'Li3 Al1'\n_cell_volume 67.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.8\nLi 2 2.9 1 62\nAl 1 2.9 2 62 3 -116", + "mbid": "mb-log-kvrh-09695", + "atom_sequences": "Li Li Li Al", + "atom_sequences_plusplus": "Li Li Li Al 5.19 5.19 5.19 135 135 64", + "crystal_text_llm": "5.2 5.2 5.2\n135 135 64\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00", + "slices": "Li Li Li Al 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nCo (2a) [Co]12[Ge@@]34[Co@@]56[Ge@@]71[Co]1895[Co]5%107[Ge@@]72[Co]2%11%123[Co]3%134[Ge@@]6([Co]15%113)[Co@@]18[Ge@@]%12%13[Co@]72[Ge@@]9%101\nGe (2c) [Co]12[Co@]34[Co]567[Co@]82[Co]29%10[Co@]%111[Co]1%123[Co@]45[Co@]([Co@@]2%111)([Co@@]689)[Ge@@]7%10%12\nCo (2d) [Co]12[Co@]34[Ge@]51[Co@@]16[Ge@]73[Co]3895[Ge@]2([Co]18)[Co@]12[Ge@@]43[Co@]71[Ge@@]692", + "composition": "Co4Ge2", + "cif_symmetrized": "data_Co2Ge\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Co2Ge\n_chemical_formula_sum 'Co4 Ge2'\n_cell_volume 69.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Co Co1 2 0.33 0.67 0.75 1.0\n Ge Ge2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Co2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2Ge\n_chemical_formula_sum 'Co4 Ge2'\n_cell_volume 69.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.33 0.67 0.75 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.0 0.0 0.5 1.0\n Co Co3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Co\nCo 1 4.4\nCo 2 2.5 1 32\nCo 2 2.6 3 62 1 60\nGe 1 2.3 4 47 3 90\nGe 4 2.3 1 47 2 50", + "mbid": "mb-log-kvrh-09697", + "atom_sequences": "Co Co Co Co Ge Ge", + "atom_sequences_plusplus": "Co Co Co Co Ge Ge 4.01 4.01 5.02 90 90 120", + "crystal_text_llm": "4.0 4.0 5.0\n90 90 119\nCo\n0.33 0.67 0.75\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nCo\n0.67 0.33 0.25\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", + "slices": "Co Co Co Co Ge Ge 0 4 - o o 0 4 o o o 0 4 o + o 0 2 o + o 0 2 o o o 0 2 + + o 0 1 o + + 0 1 o o + 0 1 + + + 0 5 o o o 0 5 o o + 1 5 - - o 1 5 o - o 1 5 o o o 1 4 - o - 1 4 - - - 1 4 o o - 1 3 - o o 1 3 - - o 1 3 o o o 1 2 o o - 1 2 o o o 2 5 - - o 2 5 o - o 2 5 o o o 2 3 - o o 2 3 - - o 2 3 o o o 2 4 - o o 2 4 - - o 2 4 o o o 3 5 o o o 3 5 o - o 3 5 + o o 3 4 o o - 3 4 o o o " + }, + { + "local_env": "Cmc2_1\nO (2a) [Fe]O[Fe]([Na])[Na]\nFe (2a) [O][Fe]([O])([O])[O]\nO (4b) [Na]O[Fe].[Na][Na]\nNa (4b) [O][Na].[O].[O].[O].[O]", + "composition": "Fe2Na4O6", + "cif_symmetrized": "data_Na2FeO3\n_symmetry_space_group_name_H-M Cmc2_1\n_cell_length_a 11.34\n_cell_length_b 6.15\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 36\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na8 Fe4 O12'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, z'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.17 0.33 0.99 1.0\n Fe Fe1 4 0.0 0.17 0.45 1.0\n O O2 8 0.14 0.29 0.51 1.0\n O O3 4 0.0 0.11 0.09 1.0\n", + "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 6.45\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 61.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 177.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.84 0.67 0.51 1.0\n Na Na1 1 0.49 0.67 0.01 1.0\n Na Na2 1 0.51 0.33 0.51 1.0\n Na Na3 1 0.16 0.33 0.01 1.0\n Fe Fe4 1 0.83 0.0 0.05 1.0\n Fe Fe5 1 0.17 0.0 0.55 1.0\n O O6 1 0.85 0.72 0.99 1.0\n O O7 1 0.43 0.72 0.49 1.0\n O O8 1 0.57 0.28 0.99 1.0\n O O9 1 0.15 0.28 0.49 1.0\n O O10 1 0.89 0.0 0.41 1.0\n O O11 1 0.11 0.0 0.91 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 2 3.3 1 66\nNa 3 3.3 2 66 1 -180\nFe 3 3.2 4 68 2 -79\nFe 4 3.4 3 65 5 103\nO 1 2.5 3 97 2 153\nO 3 2.3 1 39 2 -62\nO 3 2.5 8 97 7 36\nO 6 1.8 3 34 4 -55\nO 5 1.9 3 47 9 -12\nO 6 1.9 10 104 9 51", + "mbid": "mb-log-kvrh-09698", + "atom_sequences": "Na Na Na Na Fe Fe O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe Fe O O O O O O 6.15 6.45 5.1 90 90 61", + "crystal_text_llm": "6.1 6.4 5.1\n90 90 61\nNa\n0.84 0.67 0.51\nNa\n0.49 0.67 0.01\nNa\n0.51 0.33 0.51\nNa\n0.16 0.33 0.01\nFe\n0.83 0.00 0.05\nFe\n0.17 0.00 0.55\nO\n0.85 0.72 0.99\nO\n0.43 0.72 0.49\nO\n0.57 0.28 0.99\nO\n0.15 0.28 0.49\nO\n0.89 0.00 0.41\nO\n0.11 0.00 0.91", + "slices": "Na Na Na Na Fe Fe O O O O O O 0 7 o o o 0 9 + o o 0 10 o + o 0 6 o o - 0 6 o o o 1 8 o o - 1 11 o + - 1 7 o o - 1 7 o o o 1 6 o o - 2 9 o o o 2 10 o o o 2 8 o o - 2 8 o o o 2 7 o o o 3 11 o o - 3 9 o o - 3 9 o o o 3 6 - o - 3 8 o o - 4 6 o - - 4 8 o o - 4 11 + o - 4 10 o o o 5 10 - o o 5 11 o o o 5 7 o - o 5 9 o o o " + }, + { + "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Fe]O[Fe]", + "composition": "CaFeO3", + "cif_symmetrized": "data_CaFeO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CaFeO3\n_chemical_formula_sum 'Ca1 Fe1 O3'\n_cell_volume 56.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaFeO3\n_chemical_formula_sum 'Ca1 Fe1 O3'\n_cell_volume 56.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.0 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ca\nFe 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 -120\nO 2 1.9 1 55 3 120", + "mbid": "mb-log-kvrh-09700", + "atom_sequences": "Ca Fe O O O", + "atom_sequences_plusplus": "Ca Fe O O O 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nCa\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50", + "slices": "Ca Fe O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "P6/mmm\nHo (1a) [Cu]1234[Co@]56[Co@]73[Cu]3894[Co@]42[Co@@]21[Cu]1%106[Co@]65[Co@@]5%11[Cu]%12%13%146[Co@@]21[Co@@]1%13[Co@@]26[Co@]34[Cu]3492[Co@@]78[Co@@]54[Cu]%11%1416[Ho@]%10%123\nCu (2c) [Cu]123[Ho]4567[Co]89%102[Ho]2%11%121[Co]1%1334[Co]34%146[Cu]65[Co]5%1578[Co]789%12[Cu]92[Co]%1113([Cu]%10%13457)[Ho]%146%1589\nCo (3g) [Co]12345[Co]6789[Cu]%10%111[Ho]1%124[Ho]4%133[Cu]326[Ho]268[Ho]89%10[Cu]9%10%111[Co]1%1157[Cu]5432[Co]%12%1391[Co]68%10%115", + "composition": "Co3Cu2Ho", + "cif_symmetrized": "data_HoCo3Cu2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural HoCo3Cu2\n_chemical_formula_sum 'Ho1 Co3 Cu2'\n_cell_volume 83.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 3 0.0 0.5 0.5 1.0\n Cu Cu2 2 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_HoCo3Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCo3Cu2\n_chemical_formula_sum 'Ho1 Co3 Cu2'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n Cu Cu4 1 0.67 0.33 0.0 1.0\n Cu Cu5 1 0.33 0.67 0.0 1.0\n", + "zmatrix": "Ho\nCo 1 3.2\nCo 2 2.4 1 67\nCo 2 2.4 1 67 3 -139\nCu 2 2.5 3 60 1 -65\nCu 2 2.5 4 60 5 38", + "mbid": "mb-log-kvrh-09708", + "atom_sequences": "Ho Co Co Co Cu Cu", + "atom_sequences_plusplus": "Ho Co Co Co Cu Cu 4.88 4.88 4.07 90 90 119", + "crystal_text_llm": "4.9 4.9 4.1\n90 90 119\nHo\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nCu\n0.67 0.33 0.00\nCu\n0.33 0.67 0.00", + "slices": "Ho Co Co Co Cu Cu 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 0 4 - - o 0 4 - o o 0 4 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 3 o o - 0 3 o o o 0 3 o - - 0 3 o - o 1 5 o o o 1 5 o o + 1 2 o + o 1 2 o o o 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o o + 2 5 o - o 2 5 o - + 2 3 o - o 2 3 + o o 2 4 o o o 2 4 o o + 3 4 - o o 3 4 - o + 3 5 o o o 3 5 o o + 4 5 o - o 4 5 o o o 4 5 + o o " + }, + { + "local_env": "R3c\nAl (2a) [O][Al]([O])([O])([O])([O])[O]\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (6b) [Al]O[Al][Bi].[Bi]", + "composition": "Al2Bi2O6", + "cif_symmetrized": "data_AlBiO3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 13.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al6 Bi6 O18'\n_cell_volume 341.03\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.0 0.0 0.22 1.0\n Bi Bi1 6 0.0 0.0 0.49 1.0\n O O2 18 0.12 0.78 0.29 1.0\n", + "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 59.46\n_cell_angle_beta 59.46\n_cell_angle_gamma 59.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al2 Bi2 O6'\n_cell_volume 113.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al3 1 0.72 0.72 0.72 1.0\n Al Al7 1 0.22 0.22 0.22 1.0\n Bi Bi5 1 0.99 0.99 0.99 1.0\n Bi Bi8 1 0.49 0.49 0.49 1.0\n O O0 1 0.45 0.92 0.01 1.0\n O O1 1 0.95 0.51 0.42 1.0\n O O2 1 0.01 0.45 0.92 1.0\n O O4 1 0.51 0.42 0.95 1.0\n O O6 1 0.42 0.95 0.51 1.0\n O O9 1 0.92 0.01 0.45 1.0\n", + "zmatrix": "Al\nAl 1 6.7\nBi 1 3.7 2 180\nBi 1 3.0 2 0 3 60\nO 4 2.5 2 79 1 -121\nO 1 2.0 4 51 5 -81\nO 4 2.5 2 79 5 120\nO 1 2.0 4 51 6 -120\nO 1 2.0 4 51 8 -120\nO 4 2.5 6 69 8 -101", + "mbid": "mb-log-kvrh-09729", + "atom_sequences": "Al Al Bi Bi O O O O O O", + "atom_sequences_plusplus": "Al Al Bi Bi O O O O O O 5.46 5.46 5.46 59 59 59", + "crystal_text_llm": "5.5 5.5 5.5\n59 59 59\nAl\n0.72 0.72 0.72\nAl\n0.22 0.22 0.22\nBi\n0.99 0.99 0.99\nBi\n0.49 0.49 0.49\nO\n0.45 0.92 0.01\nO\n0.95 0.51 0.42\nO\n0.01 0.45 0.92\nO\n0.51 0.42 0.95\nO\n0.42 0.95 0.51\nO\n0.92 0.01 0.45", + "slices": "Al Al Bi Bi O O O O O O 0 7 o o o 0 8 o o o 0 4 o o + 0 5 o o o 0 6 + o o 0 9 o + o 1 9 - o o 1 6 o o - 1 5 - o o 1 4 o - o 1 8 o - o 1 7 o o - 2 5 o o + 2 7 o + o 2 9 o + + 2 8 + o o 2 4 + o + 2 6 + + o 3 7 o o o 3 6 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 5 o o o " + }, + { + "local_env": "C2/c\nCo (2b) [O][Co]([O])([O])([O])([O])[O]\nBi (2d) [O][Bi]([O])[O].[O].[O].[O]\nO (4f) [Bi][Co]O[Bi]\nO (4f) [Co]O[Co].[Bi]", + "composition": "Bi2Co2O8", + "cif_symmetrized": "data_CoBiO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.7\n_cell_length_b 6.81\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural CoBiO4\n_chemical_formula_sum 'Co4 Bi4 O16'\n_cell_volume 332.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 4 0.25 0.25 0.25 1.0\n Bi Bi1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.06 0.25 1.0\n O O3 8 0.25 0.25 0.47 1.0\n", + "cif_p1": "data_CoBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 6.81\n_cell_angle_alpha 56.64\n_cell_angle_beta 56.64\n_cell_angle_gamma 88.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoBiO4\n_chemical_formula_sum 'Co2 Bi2 O8'\n_cell_volume 166.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.5 0.5 1.0\n Co Co1 1 0.5 0.0 0.0 1.0\n Bi Bi2 1 0.0 0.0 0.5 1.0\n Bi Bi3 1 0.0 0.0 0.0 1.0\n O O4 1 0.72 0.78 1.0 1.0\n O O5 1 0.25 0.75 0.44 1.0\n O O6 1 0.75 0.25 0.94 1.0\n O O7 1 0.78 0.72 0.5 1.0\n O O8 1 0.22 0.28 0.5 1.0\n O O9 1 0.25 0.75 0.06 1.0\n O O10 1 0.75 0.25 0.56 1.0\n O O11 1 0.28 0.22 0.0 1.0\n", + "zmatrix": "Co\nCo 1 5.5\nBi 1 3.1 2 28\nBi 2 3.1 3 67 1 -110\nO 1 7.6 3 119 2 -79\nO 1 1.9 3 136 5 31\nO 5 3.5 6 65 1 48\nO 7 2.7 5 66 6 29\nO 1 1.9 3 46 6 -12\nO 1 1.9 6 84 9 -91\nO 7 2.6 8 62 9 35\nO 2 1.9 4 46 3 -50", + "mbid": "mb-log-kvrh-09734", + "atom_sequences": "Co Co Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "Co Co Bi Bi O O O O O O O O 6.16 6.16 6.81 56 56 88", + "crystal_text_llm": "6.2 6.2 6.8\n56 56 88\nCo\n0.00 0.50 0.50\nCo\n0.50 0.00 0.00\nBi\n0.00 0.00 0.50\nBi\n0.00 0.00 0.00\nO\n0.72 0.78 1.00\nO\n0.25 0.75 0.44\nO\n0.75 0.25 0.94\nO\n0.78 0.72 0.50\nO\n0.22 0.28 0.50\nO\n0.25 0.75 0.06\nO\n0.75 0.25 0.56\nO\n0.28 0.22 0.00", + "slices": "Co Co Bi Bi O O O O O O O O 0 10 - o o 0 6 - o o 0 7 - o o 0 8 o o o 0 9 o o o 0 5 o o o 1 9 o - o 1 5 o - o 1 11 o o o 1 4 o - - 1 10 o o - 1 6 o o - 2 7 - - o 2 4 - - o 2 10 - o o 2 5 o - o 2 11 o o o 2 8 o o o 3 4 - - - 3 7 - - o 3 6 - o - 3 9 o - o 3 8 o o - 3 11 o o o " + }, + { + "local_env": "Immm\nPd (1a) [O][Pd]([O])([O])[O]\nAg (2i) [O][Ag]([Ag])([Ag])([Ag])[O].[O].[O]\nO (2j) [Pd]O[Pd]([Ag])[Ag].[Ag][Ag]", + "composition": "Ag2O2Pd", + "cif_symmetrized": "data_Ag2PdO2\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.06\n_cell_length_b 4.6\n_cell_length_c 10.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Ag2PdO2\n_chemical_formula_sum 'Ag4 Pd2 O4'\n_cell_volume 143.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 4 0.0 0.0 0.36 1.0\n Pd Pd1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_Ag2PdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 4.6\n_cell_length_c 5.8\n_cell_angle_alpha 113.34\n_cell_angle_beta 105.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2PdO2\n_chemical_formula_sum 'Ag2 Pd1 O2'\n_cell_volume 71.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag3 1 0.36 0.36 0.72 1.0\n Ag Ag4 1 0.64 0.64 0.28 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n O O0 1 0.64 0.14 0.27 1.0\n O O1 1 0.36 0.86 0.73 1.0\n", + "zmatrix": "Ag\nAg 1 3.6\nPd 2 3.1 1 66\nO 3 2.1 2 48 1 -56\nO 1 2.3 2 50 4 180", + "mbid": "mb-log-kvrh-09745", + "atom_sequences": "Ag Ag Pd O O", + "atom_sequences_plusplus": "Ag Ag Pd O O 3.06 4.6 5.8 113 105 90", + "crystal_text_llm": "3.1 4.6 5.8\n113 105 89\nAg\n0.36 0.36 0.72\nAg\n0.64 0.64 0.28\nPd\n0.00 0.00 0.00\nO\n0.64 0.14 0.27\nO\n0.36 0.86 0.73", + "slices": "Ag Ag Pd O O 0 3 - o o 0 3 o o o 0 4 o o o 0 4 o - o 0 1 o o + 1 3 o + o 1 3 o o o 1 4 o o o 1 4 + o o 2 4 - - - 2 4 o - - 2 3 - o o 2 3 o o o " + }, + { + "local_env": "I4/mcm\nRu (2a) [Sn][Ru]12[Sn][Ru]34([Sn]1)([Sn]2)[Sn][Ru]([Sn]3)([Sn]4)[Sn]\nSn (4h) [Sn]1[Sn][Ru]2345[Sn][Ru]6781[Sn][Ru]19%108[Sn]6[Sn]4[Ru]5([Sn@@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]", + "composition": "Ru2Sn4", + "cif_symmetrized": "data_Sn2Ru\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 5.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural Sn2Ru\n_chemical_formula_sum 'Sn8 Ru4'\n_cell_volume 241.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 8 0.16 0.34 0.0 1.0\n Ru Ru1 4 0.0 0.0 0.25 1.0\n", + "cif_p1": "data_Sn2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 106.77\n_cell_angle_beta 106.77\n_cell_angle_gamma 115.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Ru\n_chemical_formula_sum 'Sn4 Ru2'\n_cell_volume 120.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.66 0.16 0.83 1.0\n Sn Sn3 1 0.16 0.34 0.5 1.0\n Sn Sn4 1 0.84 0.66 0.5 1.0\n Sn Sn5 1 0.34 0.84 0.17 1.0\n Ru Ru0 1 0.25 0.25 0.0 1.0\n Ru Ru1 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Sn\nSn 1 3.4\nSn 2 3.3 1 64\nSn 3 3.4 2 64 1 -180\nRu 4 2.8 3 53 2 -63\nRu 3 2.8 4 53 5 81", + "mbid": "mb-log-kvrh-09747", + "atom_sequences": "Sn Sn Sn Sn Ru Ru", + "atom_sequences_plusplus": "Sn Sn Sn Sn Ru Ru 5.4 5.4 5.4 106 106 115", + "crystal_text_llm": "5.4 5.4 5.4\n106 106 115\nSn\n0.66 0.16 0.83\nSn\n0.16 0.34 0.50\nSn\n0.84 0.66 0.50\nSn\n0.34 0.84 0.17\nRu\n0.25 0.25 0.00\nRu\n0.75 0.75 0.00", + "slices": "Sn Sn Sn Sn Ru Ru 0 3 o - o 0 3 o - + 0 3 + o + 0 5 o o + 0 5 o - + 0 1 o o o 0 1 + o + 0 4 o o + 0 4 + o + 0 2 o o + 0 2 o - o 1 5 - - o 1 5 o o + 1 3 o o + 1 3 o - o 1 2 - o o 1 2 - - o 1 2 o o o 1 4 o o o 1 4 o o + 2 4 o o o 2 4 + + + 2 5 o o o 2 5 o o + 2 3 o o o 2 3 + o + 3 5 - o o 3 5 o o o 3 4 o + o 3 4 o o o 4 5 - - o 4 5 o o o " + }, + { + "local_env": "P4/mmm\nSr (1a) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Ba][Sr]O[Sr][Ba].[Ba].[Ba]\nO (1c) [Ba]1O[Ba][Sr]1.[Sr][Sr].[Sr]\nBa (1d) [O][Ba][O].[O].[O].[O].[O]", + "composition": "BaO2Sr", + "cif_symmetrized": "data_BaSrO2\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural BaSrO2\n_chemical_formula_sum 'Ba1 Sr1 O2'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Sr Sr1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_BaSrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrO2\n_chemical_formula_sum 'Ba1 Sr1 O2'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Sr Sr1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Ba\nSr 1 3.8\nO 1 2.7 2 45\nO 2 2.7 1 45 3 180", + "mbid": "mb-log-kvrh-09759", + "atom_sequences": "Ba Sr O O", + "atom_sequences_plusplus": "Ba Sr O O 3.84 3.84 5.43 90 90 90", + "crystal_text_llm": "3.8 3.8 5.4\n90 90 90\nBa\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.00 0.50", + "slices": "Ba Sr O O 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "P6_3/mmc\nRb (2a) [Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb]\nRb (2d) [Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb]", + "composition": "Rb4", + "cif_symmetrized": "data_Rb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 16.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 367.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 2 0.0 0.0 0.0 1.0\n Rb Rb1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 16.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 367.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.33 0.67 0.75 1.0\n Rb Rb2 1 0.0 0.0 0.5 1.0\n Rb Rb3 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Rb\nRb 1 12.7\nRb 2 5.1 1 22\nRb 1 5.1 3 35 2 60", + "mbid": "mb-log-kvrh-09763", + "atom_sequences": "Rb Rb Rb Rb", + "atom_sequences_plusplus": "Rb Rb Rb Rb 5.08 5.08 16.47 90 90 120", + "crystal_text_llm": "5.1 5.1 16.5\n90 90 119\nRb\n0.00 0.00 0.00\nRb\n0.33 0.67 0.75\nRb\n0.00 0.00 0.50\nRb\n0.67 0.33 0.25", + "slices": "Rb Rb Rb Rb 0 1 - - - 0 1 o - - 0 1 o o - 0 0 + + o 0 0 o + o 0 0 + o o 0 3 - o o 0 3 - - o 0 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o + o 1 2 o o o 1 2 + + o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 - - o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o " + }, + { + "local_env": "P1\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nW (1a) [O][W]([O])([O])[O]\nW (1a) [O][W]([O])([O])[O]", + "composition": "O8Pb2W2", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.56\n_cell_length_b 5.59\n_cell_length_c 7.28\n_cell_angle_alpha 112.0\n_cell_angle_beta 112.43\n_cell_angle_gamma 90.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 190.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.37 0.13 0.75 1.0\n Pb Pb1 1 0.63 0.88 0.25 1.0\n W W2 1 0.12 0.38 0.25 1.0\n W W3 1 0.88 0.62 0.75 1.0\n O O4 1 0.08 0.7 0.42 1.0\n O O5 1 0.2 0.84 0.91 1.0\n O O6 1 0.27 0.43 0.08 1.0\n O O7 1 0.34 0.21 0.41 1.0\n O O8 1 0.66 0.76 0.57 1.0\n O O9 1 0.72 0.58 0.91 1.0\n O O10 1 0.8 0.17 0.09 1.0\n O O11 1 0.93 0.3 0.59 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.59\n_cell_length_c 7.28\n_cell_angle_alpha 112.3\n_cell_angle_beta 112.46\n_cell_angle_gamma 89.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 190.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.38 0.12 0.75 1.0\n Pb Pb1 1 0.62 0.87 0.25 1.0\n W W2 1 0.88 0.62 0.75 1.0\n W W3 1 0.13 0.38 0.25 1.0\n O O4 1 0.19 0.57 0.92 1.0\n O O5 1 0.66 0.3 0.58 1.0\n O O6 1 0.09 0.24 0.43 1.0\n O O7 1 0.8 0.42 0.09 1.0\n O O8 1 0.93 0.79 0.59 1.0\n O O9 1 0.29 0.16 0.09 1.0\n O O10 1 0.7 0.83 0.91 1.0\n O O11 1 0.34 0.7 0.41 1.0\n", + "zmatrix": "Pb\nPb 1 6.9\nW 1 3.9 2 32\nW 2 3.9 3 61 1 0\nO 1 2.7 4 78 3 87\nO 3 1.8 1 38 4 -55\nO 4 1.8 1 25 6 173\nO 2 2.7 6 64 4 -105\nO 3 1.8 2 28 6 138\nO 4 1.8 7 107 6 61\nO 3 1.8 6 107 9 118\nO 4 1.8 2 36 10 147", + "mbid": "mb-log-kvrh-09766", + "atom_sequences": "Pb Pb W W O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb W W O O O O O O O O 5.56 5.59 7.28 112 112 89", + "crystal_text_llm": "5.6 5.6 7.3\n112 112 89\nPb\n0.38 0.12 0.75\nPb\n0.62 0.87 0.25\nW\n0.88 0.62 0.75\nW\n0.13 0.38 0.25\nO\n0.19 0.57 0.92\nO\n0.66 0.30 0.58\nO\n0.09 0.24 0.43\nO\n0.80 0.42 0.09\nO\n0.93 0.79 0.59\nO\n0.29 0.16 0.09\nO\n0.70 0.83 0.91\nO\n0.34 0.70 0.41", + "slices": "Pb Pb W W O O O O O O O O 0 8 - - o 0 6 o o o 0 9 o o + 0 4 o o o 0 11 o - o 0 10 o - o 0 5 o o o 0 7 o o + 1 4 o o - 1 11 o o o 1 9 o + o 1 5 o + o 1 7 o o o 1 10 o o - 1 8 o o o 1 6 + + o 2 5 o o o 2 10 o o o 2 4 + o o 2 8 o o o 3 6 o o o 3 7 - o o 3 9 o o o 3 11 o o o " + }, + { + "local_env": "Cmcm\nMo (2c) [B][Mo]([C])([C])([C])([C])[C]\nMo (2c) [C][Mo]123([B][B][B]1)[B]B3[B]2\nB (2c) [Mo]12[Mo]3[Mo]452[Mo]267[Mo]891[Mo]132[B@]9([B@@]468)[B@]571\nC (2c) [Mo]C([Mo]1[Mo][Mo]1)([Mo])[Mo]", + "composition": "C2B2Mo4", + "cif_symmetrized": "data_BMo2C\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 3.12\n_cell_length_b 17.54\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural BMo2C\n_chemical_formula_sum 'B4 Mo8 C4'\n_cell_volume 168.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 4 0.0 0.47 0.75 1.0\n Mo Mo1 4 0.0 0.07 0.75 1.0\n Mo Mo2 4 0.0 0.31 0.75 1.0\n C C3 4 0.0 0.19 0.75 1.0\n", + "cif_p1": "data_BMo2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.12\n_cell_length_c 8.91\n_cell_angle_alpha 100.07\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo2C\n_chemical_formula_sum 'B2 Mo4 C2'\n_cell_volume 84.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.47 0.94 1.0\n B B1 1 0.25 0.53 0.06 1.0\n Mo Mo4 1 0.25 0.69 0.37 1.0\n Mo Mo5 1 0.75 0.31 0.63 1.0\n Mo Mo6 1 0.25 0.93 0.86 1.0\n Mo Mo7 1 0.75 0.07 0.14 1.0\n C C2 1 0.75 0.19 0.38 1.0\n C C3 1 0.25 0.81 0.62 1.0\n", + "zmatrix": "B\nB 1 8.1\nMo 2 2.8 1 16\nMo 1 2.8 3 24 2 0\nMo 1 2.3 4 71 3 0\nMo 2 2.3 3 71 4 0\nC 6 2.1 4 0 3 -135\nC 5 2.1 3 0 4 135", + "mbid": "mb-log-kvrh-09769", + "atom_sequences": "B B Mo Mo Mo Mo C C", + "atom_sequences_plusplus": "B B Mo Mo Mo Mo C C 3.08 3.12 8.91 100 90 90", + "crystal_text_llm": "3.1 3.1 8.9\n100 90 90\nB\n0.75 0.47 0.94\nB\n0.25 0.53 0.06\nMo\n0.25 0.69 0.37\nMo\n0.75 0.31 0.63\nMo\n0.25 0.93 0.86\nMo\n0.75 0.07 0.14\nC\n0.75 0.19 0.38\nC\n0.25 0.81 0.62", + "slices": "B B Mo Mo Mo Mo C C 0 1 o o + 0 1 + o + 0 4 + o o 0 4 + - o 0 4 o o o 0 4 o - o 0 5 o + + 0 5 o o + 1 4 o o - 1 4 o - - 1 5 o + o 1 5 o o o 1 5 - + o 1 5 - o o 2 6 - o o 2 6 - + o 2 6 o o o 2 6 o + o 2 7 o o o 3 7 o - o 3 7 o o o 3 7 + - o 3 7 + o o 3 6 o o o 4 7 o o o 5 6 o o o " + }, + { + "local_env": "I4_1/amd\nZr (2a) [O][Zr]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li]O[Zr].[Li][Zr][Zr].[Li]", + "composition": "Li2O4Zr2", + "cif_symmetrized": "data_LiZrO2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural LiZrO2\n_chemical_formula_sum 'Li4 Zr4 O8'\n_cell_volume 169.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.0 0.5 1.0\n Zr Zr1 4 0.0 0.0 0.0 1.0\n O O2 8 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_LiZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 132.74\n_cell_angle_beta 132.74\n_cell_angle_gamma 69.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZrO2\n_chemical_formula_sum 'Li2 Zr2 O4'\n_cell_volume 84.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Zr Zr2 1 0.0 0.0 0.0 1.0\n Zr Zr3 1 0.75 0.25 0.5 1.0\n O O4 1 0.26 0.26 0.0 1.0\n O O5 1 0.74 0.74 0.0 1.0\n O O6 1 0.49 0.99 0.5 1.0\n O O7 1 0.01 0.51 0.5 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nZr 2 3.1 1 92\nZr 2 3.1 1 60 3 54\nO 4 2.2 2 45 1 -53\nO 1 2.2 5 180 2 139\nO 1 2.2 2 44 5 180\nO 3 2.2 2 44 5 -180", + "mbid": "mb-log-kvrh-09774", + "atom_sequences": "Li Li Zr Zr O O O O", + "atom_sequences_plusplus": "Li Li Zr Zr O O O O 5.43 5.43 5.43 132 132 69", + "crystal_text_llm": "5.4 5.4 5.4\n132 132 69\nLi\n0.50 0.50 0.00\nLi\n0.25 0.75 0.50\nZr\n0.00 0.00 0.00\nZr\n0.75 0.25 0.50\nO\n0.26 0.26 0.00\nO\n0.74 0.74 0.00\nO\n0.49 0.99 0.50\nO\n0.01 0.51 0.50", + "slices": "Li Li Zr Zr O O O O 0 4 o o o 0 7 o o - 0 7 + o o 0 6 o o o 0 6 o - - 0 5 o o o 1 5 - o o 1 5 o o + 1 7 o o o 1 4 o + + 1 4 o o o 1 6 o o o 2 6 - - - 2 6 o - o 2 5 - - o 2 7 o o o 2 7 o - - 2 4 o o o 3 6 o - o 3 4 o o o 3 4 + o + 3 5 o o + 3 5 o - o 3 7 + o o " + }, + { + "local_env": "Immm\nNi (1a) F[Ni](F)(F)(F)(F)F\nAl (1c) F[Al](F)(F)(F)(F)F\nF (1d) F[Al].[Al]\nF (2h) F[Al](F)(F)(F)F.F[Ni].[Ni]\nF (2i) F[Al].[Ni]", + "composition": "AlF5Ni", + "cif_symmetrized": "data_AlNiF5\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.53\n_cell_length_b 6.22\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural AlNiF5\n_chemical_formula_sum 'Al2 Ni2 F10'\n_cell_volume 163.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 2 0.0 0.0 0.5 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n F F2 4 0.0 0.0 0.26 1.0\n F F3 4 0.0 0.3 0.5 1.0\n F F4 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_AlNiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 5.16\n_cell_length_c 5.16\n_cell_angle_alpha 74.1\n_cell_angle_beta 70.01\n_cell_angle_gamma 70.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlNiF5\n_chemical_formula_sum 'Al1 Ni1 F5'\n_cell_volume 81.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n F F2 1 0.5 0.8 0.2 1.0\n F F3 1 0.5 0.2 0.8 1.0\n F F4 1 0.74 0.26 0.26 1.0\n F F5 1 0.26 0.74 0.74 1.0\n F F6 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Al\nNi 1 5.1\nF 1 1.9 2 90\nF 1 1.9 3 180 2 -10\nF 1 1.8 3 90 4 56\nF 1 1.8 4 90 3 140\nF 1 1.8 6 90 5 -20", + "mbid": "mb-log-kvrh-09776", + "atom_sequences": "Al Ni F F F F F", + "atom_sequences_plusplus": "Al Ni F F F F F 3.53 5.16 5.16 74 70 70", + "crystal_text_llm": "3.5 5.2 5.2\n74 70 70\nAl\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nF\n0.50 0.80 0.20\nF\n0.50 0.20 0.80\nF\n0.74 0.26 0.26\nF\n0.26 0.74 0.74\nF\n0.00 0.50 0.50", + "slices": "Al Ni F F F F F 0 3 o o o 0 6 o o o 0 6 + o o 0 5 o o o 0 4 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 4 - o o 1 5 o - - " + }, + { + "local_env": "C2/c\nSr (2e) [C][Sr][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", + "composition": "C4Sr2", + "cif_symmetrized": "data_SrC2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.09\n_cell_length_b 4.43\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural SrC2\n_chemical_formula_sum 'Sr4 C8'\n_cell_volume 235.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.18 0.25 1.0\n C C1 8 0.23 0.35 0.94 1.0\n", + "cif_p1": "data_SrC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 7.9\n_cell_angle_alpha 74.51\n_cell_angle_beta 74.51\n_cell_angle_gamma 64.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrC2\n_chemical_formula_sum 'Sr2 C4'\n_cell_volume 117.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.82 0.18 0.25 1.0\n Sr Sr5 1 0.18 0.82 0.75 1.0\n C C0 1 0.12 0.42 0.44 1.0\n C C1 1 0.58 0.88 0.06 1.0\n C C2 1 0.42 0.12 0.94 1.0\n C C3 1 0.88 0.58 0.56 1.0\n", + "zmatrix": "Sr\nSr 1 4.9\nC 1 2.8 2 43\nC 1 2.8 3 83 2 -86\nC 2 2.8 3 84 1 -84\nC 2 2.8 1 43 5 88", + "mbid": "mb-log-kvrh-09777", + "atom_sequences": "Sr Sr C C C C", + "atom_sequences_plusplus": "Sr Sr C C C C 4.18 4.18 7.9 74 74 64", + "crystal_text_llm": "4.2 4.2 7.9\n74 74 64\nSr\n0.82 0.18 0.25\nSr\n0.18 0.82 0.75\nC\n0.12 0.42 0.44\nC\n0.58 0.88 0.06\nC\n0.42 0.12 0.94\nC\n0.88 0.58 0.56", + "slices": "Sr Sr C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 5 o - o 0 2 o o o 0 2 + - o 0 2 + o o 0 4 + o - 1 5 - o o 1 5 - + o 1 5 o o o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + - " + }, + { + "local_env": "P6_3/mmc\nLi (2a) [Cu]1S[Cu]S[Cu]S1.[Li][Cu]1S[Cu]S[Cu]S1\nCu (2c) [Li][Cu]([S])([S])([S])([Li])[Li].[Li].[Li].[Li]\nS (2d) [Li][Cu]([S@@]([Cu]([Li])([Li])([Li])[Li])[Cu])[Li]", + "composition": "Cu2Li2S2", + "cif_symmetrized": "data_LiCuS\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li2 Cu2 S2'\n_cell_volume 89.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.0 1.0\n Cu Cu1 2 0.33 0.67 0.25 1.0\n S S2 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_LiCuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li2 Cu2 S2'\n_cell_volume 89.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 1.0 1.0\n Li Li1 1 1.0 1.0 0.5 1.0\n Cu Cu2 1 0.33 0.33 0.25 1.0\n Cu Cu3 1 0.67 0.67 0.75 1.0\n S S4 1 0.33 0.33 0.75 1.0\n S S5 1 0.67 0.67 0.25 1.0\n", + "zmatrix": "Li\nLi 1 3.4\nCu 2 4.8 1 111\nCu 1 2.8 2 53 3 0\nS 4 2.2 3 57 1 -180\nS 3 2.2 2 21 4 180", + "mbid": "mb-log-kvrh-09780", + "atom_sequences": "Li Li Cu Cu S S", + "atom_sequences_plusplus": "Li Li Cu Cu S S 3.87 3.87 6.85 90 90 60", + "crystal_text_llm": "3.9 3.9 6.9\n90 90 60\nLi\n1.00 1.00 1.00\nLi\n1.00 1.00 0.50\nCu\n0.33 0.33 0.25\nCu\n0.67 0.67 0.75\nS\n0.33 0.33 0.75\nS\n0.67 0.67 0.25", + "slices": "Li Li Cu Cu S S 0 3 o o o 0 3 o + o 0 3 + o o 0 5 o o + 0 5 o + + 0 5 + o + 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o + + 0 2 + o + 0 2 + + + 1 5 o o o 1 5 o + o 1 5 + o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o + o 1 2 + o o 1 2 + + o 1 4 o + o 1 4 + o o 1 4 + + o 2 5 - o o 2 5 o - o 2 5 o o o 3 4 o o o 3 4 o + o 3 4 + o o " + }, + { + "local_env": "I4/mcm\nPb (2a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Pb]\nSe (4h) [Se][Se].[Pb].[Pb].[Pb].[Pb]", + "composition": "Pb2Se4", + "cif_symmetrized": "data_PbSe2\n_symmetry_space_group_name_H-M I4/mcm\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 140\n_chemical_formula_structural PbSe2\n_chemical_formula_sum 'Pb4 Se8'\n_cell_volume 334.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z+1/2'\n 10 '-x, y, z+1/2'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z+1/2'\n 14 'x, -y, z+1/2'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z'\n 26 '-x+1/2, y+1/2, z'\n 27 '-y+1/2, -x+1/2, -z'\n 28 'y+1/2, x+1/2, z'\n 29 '-x+1/2, y+1/2, -z'\n 30 'x+1/2, -y+1/2, z'\n 31 'y+1/2, x+1/2, -z'\n 32 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.0 0.25 1.0\n Se Se1 8 0.13 0.37 0.0 1.0\n", + "cif_p1": "data_PbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 115.11\n_cell_angle_beta 115.11\n_cell_angle_gamma 98.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbSe2\n_chemical_formula_sum 'Pb2 Se4'\n_cell_volume 167.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.25 0.25 0.0 1.0\n Pb Pb1 1 0.75 0.75 0.0 1.0\n Se Se2 1 0.63 0.13 0.76 1.0\n Se Se3 1 0.37 0.87 0.24 1.0\n Se Se4 1 0.87 0.63 0.5 1.0\n Se Se5 1 0.13 0.37 0.5 1.0\n", + "zmatrix": "Pb\nPb 1 3.9\nSe 1 4.6 2 115\nSe 1 3.2 2 52 3 98\nSe 1 3.2 2 52 4 -90\nSe 1 3.2 3 51 4 -62", + "mbid": "mb-log-kvrh-09781", + "atom_sequences": "Pb Pb Se Se Se Se", + "atom_sequences_plusplus": "Pb Pb Se Se Se Se 6.06 6.06 6.06 115 115 98", + "crystal_text_llm": "6.1 6.1 6.1\n115 115 98\nPb\n0.25 0.25 0.00\nPb\n0.75 0.75 0.00\nSe\n0.63 0.13 0.76\nSe\n0.37 0.87 0.24\nSe\n0.87 0.63 0.50\nSe\n0.13 0.37 0.50", + "slices": "Pb Pb Se Se Se Se 0 4 - - - 0 4 o o o 0 2 - o - 0 2 o o - 0 3 o o o 0 3 o - o 0 5 o o - 0 5 o o o 1 5 o o - 1 5 + + o 1 2 o + - 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o - 1 4 o o o 2 3 o - o 4 5 + o o " + }, + { + "local_env": "P4_2/nmc\nHf (2a) [O][Hf]([O])([O])([O])([O])[O].[O].[O]\nO (4d) O1[Hf]2O[Hf@]34O[Hf]1O[Hf@](O2)(O3)O4", + "composition": "Hf2O4", + "cif_symmetrized": "data_HfO2\n_symmetry_space_group_name_H-M P4_2/nmc\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 137\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 67.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/2'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z+1/2'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z+1/2'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.0 0.0 1.0\n O O1 4 0.0 0.5 0.2 1.0\n", + "cif_p1": "data_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 67.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.5 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.7 1.0\n O O3 1 0.5 0.0 0.8 1.0\n O O4 1 0.5 0.0 0.3 1.0\n O O5 1 0.0 0.5 0.2 1.0\n", + "zmatrix": "Hf\nHf 1 3.6\nO 1 2.1 2 86\nO 1 2.4 3 71 2 -98\nO 1 2.1 2 38 4 49\nO 2 2.1 1 38 5 180", + "mbid": "mb-log-kvrh-09786", + "atom_sequences": "Hf Hf O O O O", + "atom_sequences_plusplus": "Hf Hf O O O O 3.59 3.59 5.22 90 90 90", + "crystal_text_llm": "3.6 3.6 5.2\n90 90 90\nHf\n0.50 0.50 0.50\nHf\n0.00 0.00 0.00\nO\n0.00 0.50 0.70\nO\n0.50 0.00 0.80\nO\n0.50 0.00 0.30\nO\n0.00 0.50 0.20", + "slices": "Hf Hf O O O O 0 5 o o o 0 5 + o o 0 2 o o o 0 2 + o o 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o + o 1 3 - o - 1 3 o o - 1 4 - o o 1 4 o o o 1 2 o - - 1 2 o o - 1 5 o - o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 o o + 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "C2/m\nNb (2i) [N][Nb]([O])([O])([N])([N])[N]\nNb (2i) [N][Nb]([O])([O])([O])([N])[N]\nO (2i) [Nb]O[Nb]\nO (2i) [Nb]O[Nb]O[Nb]\nN (2i) [Nb][N]([Nb])([Nb])[Nb]\nN (2i) [O][Nb]N([Nb][O])[Nb]", + "composition": "N4Nb4O4", + "cif_symmetrized": "data_NbNO\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 12.77\n_cell_length_b 4.01\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 106.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbNO\n_chemical_formula_sum 'Nb8 N8 O8'\n_cell_volume 335.95\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.1 0.0 0.71 1.0\n Nb Nb1 4 0.21 0.0 0.29 1.0\n N N2 4 0.14 0.5 0.73 1.0\n N N3 4 0.24 0.5 0.36 1.0\n O O4 4 0.06 0.0 0.38 1.0\n O O5 4 0.13 0.0 0.01 1.0\n", + "cif_p1": "data_NbNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 6.69\n_cell_length_c 6.84\n_cell_angle_alpha 74.41\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNO\n_chemical_formula_sum 'Nb4 N4 O4'\n_cell_volume 167.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.79 0.71 1.0\n Nb Nb1 1 0.21 0.58 0.29 1.0\n Nb Nb2 1 0.79 0.42 0.71 1.0\n Nb Nb3 1 0.9 0.21 0.29 1.0\n N N4 1 0.64 0.72 0.73 1.0\n N N5 1 0.26 0.48 0.64 1.0\n N N6 1 0.74 0.52 0.36 1.0\n N N7 1 0.36 0.28 0.27 1.0\n O O8 1 0.06 0.89 0.38 1.0\n O O9 1 0.13 0.74 0.01 1.0\n O O10 1 0.87 0.26 0.99 1.0\n O O11 1 0.94 0.11 0.62 1.0\n", + "zmatrix": "Nb\nNb 1 3.5\nNb 1 3.1 2 61\nNb 2 3.1 3 65 1 -180\nN 3 2.0 1 40 2 123\nN 3 2.1 1 44 2 -45\nN 2 2.1 4 44 3 45\nN 2 2.0 4 40 7 -168\nO 2 2.2 1 38 6 -180\nO 2 1.9 9 90 8 -180\nO 3 1.9 5 100 6 -102\nO 3 2.2 4 38 7 180", + "mbid": "mb-log-kvrh-09824", + "atom_sequences": "Nb Nb Nb Nb N N N N O O O O", + "atom_sequences_plusplus": "Nb Nb Nb Nb N N N N O O O O 4.01 6.69 6.84 74 90 72", + "crystal_text_llm": "4.0 6.7 6.8\n74 90 72\nNb\n0.10 0.79 0.71\nNb\n0.21 0.58 0.29\nNb\n0.79 0.42 0.71\nNb\n0.90 0.21 0.29\nN\n0.64 0.72 0.73\nN\n0.26 0.48 0.64\nN\n0.74 0.52 0.36\nN\n0.36 0.28 0.27\nO\n0.06 0.89 0.38\nO\n0.13 0.74 0.01\nO\n0.87 0.26 0.99\nO\n0.94 0.11 0.62", + "slices": "Nb Nb Nb Nb N N N N O O O O 0 4 - o o 0 4 o o o 0 11 - + o 0 5 o o o 0 9 o o + 0 8 o o o 1 6 - o o 1 6 o o o 1 7 o o o 1 5 o o o 1 9 o o o 1 8 o o o 2 11 o o o 2 10 o o o 2 6 o o o 2 5 o o o 2 5 + o o 2 4 o o o 3 11 o o o 3 10 o o - 3 7 o o o 3 7 + o o 3 6 o o o 3 8 + - o " + }, + { + "local_env": "Cmmm\nV (1a) [O][V](F)(F)(F)(F)[O]\nV (1c) [O][V](F)(F)([O])([O])[O]\nO (2g) [V]O[V].[V]\nF (2j) [O][V](=O)F.[O][V][O].[V]", + "composition": "F2O2V2", + "cif_symmetrized": "data_VOF\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.45\n_cell_length_b 7.04\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V4 O4 F4'\n_cell_volume 139.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n V V1 2 0.0 0.5 0.5 1.0\n O O2 4 0.2 0.5 0.0 1.0\n F F3 4 0.0 0.2 0.5 1.0\n", + "cif_p1": "data_VOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V2 O2 F2'\n_cell_volume 69.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O2 1 0.3 0.3 0.0 1.0\n O O3 1 0.7 0.7 0.0 1.0\n F F4 1 0.2 0.8 0.5 1.0\n F F5 1 0.8 0.2 0.5 1.0\n", + "zmatrix": "V\nV 1 3.6\nO 1 1.9 2 26\nO 2 2.0 3 80 1 -180\nF 2 2.1 4 90 3 -90\nF 2 2.1 3 90 4 -90", + "mbid": "mb-log-kvrh-09831", + "atom_sequences": "V V O O F F", + "atom_sequences_plusplus": "V V O O F F 4.77 4.77 3.08 90 90 95", + "crystal_text_llm": "4.8 4.8 3.1\n90 90 94\nV\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.30 0.30 0.00\nO\n0.70 0.70 0.00\nF\n0.20 0.80 0.50\nF\n0.80 0.20 0.50", + "slices": "V V O O F F 0 3 - - o 0 5 - o - 0 5 - o o 0 4 o - - 0 4 o - o 0 2 o o o 1 2 o o o 1 2 o o + 1 4 o o o 1 5 o o o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "I4/mmm\nSm (1a) [Al]1[Al]2[Al][Al@]34[Sm]5678[Al@@]91[Al][Al@]7([Al]4)[Al]1[Al][Al@@]69[Al][Al@]25[Al][Al@]38[Al]1\nAl (2d) [Al@@]123[Al]456[Sm]783[Sm]39%106[Al@]64[Sm]4%112[Al]2%121[Al]1%1353[Sm]354%12[Al@]72[Al]89%13[Al@]%105[Al]6%1113\nAl (2e) [Al]12[Sm]345[Sm]671[Al]184[Al]49%102[Al]3[Sm]2514[Sm]78([Al]69)[Al]%102", + "composition": "Al4Sm", + "cif_symmetrized": "data_SmAl4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 11.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural SmAl4\n_chemical_formula_sum 'Sm2 Al8'\n_cell_volume 203.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 2 0.0 0.0 0.0 1.0\n Al Al1 4 0.0 0.0 0.39 1.0\n Al Al2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_SmAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.47\n_cell_angle_alpha 108.98\n_cell_angle_beta 108.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl4\n_chemical_formula_sum 'Sm1 Al4'\n_cell_volume 101.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.61 0.61 0.22 1.0\n Al Al2 1 0.75 0.25 0.5 1.0\n Al Al3 1 0.39 0.39 0.78 1.0\n Al Al4 1 0.25 0.75 0.5 1.0\n", + "zmatrix": "Sm\nAl 1 3.2\nAl 2 2.7 1 74\nAl 3 2.7 2 112 1 -79\nAl 2 2.7 4 34 3 -180", + "mbid": "mb-log-kvrh-09833", + "atom_sequences": "Sm Al Al Al Al", + "atom_sequences_plusplus": "Sm Al Al Al Al 4.21 4.21 6.47 108 108 90", + "crystal_text_llm": "4.2 4.2 6.5\n108 108 90\nSm\n0.00 0.00 0.00\nAl\n0.61 0.61 0.22\nAl\n0.75 0.25 0.50\nAl\n0.39 0.39 0.78\nAl\n0.25 0.75 0.50", + "slices": "Sm Al Al Al Al 0 4 - - - 0 4 o - - 0 4 o - o 0 4 o o o 0 2 - - - 0 2 - o - 0 2 - o o 0 2 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 1 3 o o - 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 2 4 o - o 2 4 o o o 2 4 + - o 2 4 + o o 2 3 o o o 2 3 + o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P1\nPb (1a) [O][Pb][O].[O].[O].[O].[O].[O].[O]\nPb (1a) [O][Pb][O].[O].[O].[O].[O].[O].[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]", + "composition": "O8Pb2W2", + "cif_symmetrized": "data_PbWO4\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.45\n_cell_length_b 11.75\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 127.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb4 W4 O16'\n_cell_volume 358.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.14 0.25 1.0\n W W1 4 0.0 0.4 0.75 1.0\n O O2 8 0.15 0.3 0.68 1.0\n O O3 8 0.21 0.47 0.18 1.0\n", + "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.97\n_cell_length_c 6.95\n_cell_angle_alpha 112.9\n_cell_angle_beta 108.82\n_cell_angle_gamma 96.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 179.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.62 0.37 0.23 1.0\n Pb Pb1 1 0.39 0.64 0.77 1.0\n W W2 1 0.16 0.91 0.31 1.0\n W W3 1 0.85 0.1 0.69 1.0\n O O4 1 0.83 0.65 0.1 1.0\n O O5 1 0.56 0.24 0.57 1.0\n O O6 1 0.43 0.76 0.43 1.0\n O O7 1 0.28 0.95 0.1 1.0\n O O8 1 1.0 0.17 0.43 1.0\n O O9 1 0.17 0.35 0.89 1.0\n O O10 1 0.73 0.05 0.89 1.0\n O O11 1 0.01 0.83 0.57 1.0\n", + "zmatrix": "Pb\nPb 1 4.1\nW 2 4.0 1 62\nW 1 4.0 2 62 3 -180\nO 1 2.5 3 77 2 -141\nO 4 1.9 2 28 1 -35\nO 3 1.9 1 28 2 34\nO 3 1.8 7 101 5 -6\nO 4 2.3 1 39 6 -176\nO 2 2.5 6 83 4 -71\nO 4 1.8 6 100 10 7\nO 3 2.4 2 39 7 175", + "mbid": "mb-log-kvrh-09834", + "atom_sequences": "Pb Pb W W O O O O O O O O", + "atom_sequences_plusplus": "Pb Pb W W O O O O O O O O 5.13 5.97 6.95 112 108 96", + "crystal_text_llm": "5.1 6.0 7.0\n112 108 96\nPb\n0.62 0.37 0.23\nPb\n0.39 0.64 0.77\nW\n0.16 0.91 0.31\nW\n0.85 0.10 0.69\nO\n0.83 0.65 0.10\nO\n0.56 0.24 0.57\nO\n0.43 0.76 0.43\nO\n0.28 0.95 0.10\nO\n1.00 0.17 0.43\nO\n0.17 0.35 0.89\nO\n0.73 0.05 0.89\nO\n0.01 0.83 0.57", + "slices": "Pb Pb W W O O O O O O O O 0 9 o o - 0 5 o o o 0 7 o - o 0 6 o o o 0 10 o o - 0 8 o o o 0 4 o o o 0 11 + o o 1 8 - o o 1 9 o o o 1 11 o o o 1 7 o o + 1 5 o o o 1 10 o + o 1 6 o o o 1 4 o o + 2 4 - o o 2 8 - + o 2 6 o o o 2 7 o o o 3 10 o o o 3 5 o o o 3 11 + - o 3 9 + o o " + }, + { + "local_env": "P4/mmm\nHg (2a) [Ti]1234[Ti]567[Hg@@]83[Ti]39%10[Hg@]%112[Ti@]21[Ti@@]16[Hg@@]67[Ti]78%10[Hg]8453[Ti]39%11[Hg@@]21[Ti]6783\nTi (2d) [Ti@@]123[Hg@@]45[Hg]673[Ti@]38[Hg@@]91[Hg]1%102[Ti@@]24[Hg]4%115[Ti]5%1261[Hg]139[Hg]%1025[Ti@@]%111[Hg]784%12", + "composition": "Hg2Ti2", + "cif_symmetrized": "data_TiHg\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural TiHg\n_chemical_formula_sum 'Ti1 Hg1'\n_cell_volume 38.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiHg\n_chemical_formula_sum 'Ti2 Hg2'\n_cell_volume 76.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nHg 1 3.0 2 59\nHg 1 3.0 2 59 3 -73", + "mbid": "mb-log-kvrh-09837", + "atom_sequences": "Ti Ti Hg Hg", + "atom_sequences_plusplus": "Ti Ti Hg Hg 4.1 4.31 4.31 90 90 90", + "crystal_text_llm": "4.1 4.3 4.3\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00", + "slices": "Hg Ti 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "Pnnm\nC (2a) [Fe]1[Fe]2[Fe]3C42[Fe]1[Fe]4[Fe]3\nFe (4g) [C][Fe]([Fe])([C])[C]", + "composition": "C2Fe4", + "cif_symmetrized": "data_Fe2C\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.28\n_cell_length_b 4.71\n_cell_length_c 2.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Fe2C\n_chemical_formula_sum 'Fe4 C2'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.25 0.16 0.5 1.0\n C C1 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Fe2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 4.28\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2C\n_chemical_formula_sum 'Fe4 C2'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.5 0.25 0.16 1.0\n Fe Fe3 1 0.5 0.75 0.84 1.0\n Fe Fe4 1 0.0 0.25 0.66 1.0\n Fe Fe5 1 0.0 0.75 0.34 1.0\n C C0 1 0.5 0.5 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Fe\nFe 1 3.9\nFe 2 2.7 1 45\nFe 3 2.6 1 61 2 57\nC 3 1.9 4 47 1 54\nC 1 1.9 3 87 5 -162", + "mbid": "mb-log-kvrh-09845", + "atom_sequences": "Fe Fe Fe Fe C C", + "atom_sequences_plusplus": "Fe Fe Fe Fe C C 2.82 4.28 4.71 90 90 90", + "crystal_text_llm": "2.8 4.3 4.7\n90 90 90\nFe\n0.50 0.25 0.16\nFe\n0.50 0.75 0.84\nFe\n0.00 0.25 0.66\nFe\n0.00 0.75 0.34\nC\n0.50 0.50 0.50\nC\n0.00 0.00 0.00", + "slices": "Fe Fe Fe Fe C C 0 5 o o o 0 5 + o o 0 4 o o o 1 5 o + + 1 5 + + + 1 4 o o o 2 4 - o o 2 4 o o o 2 5 o o + 3 4 - o o 3 4 o o o 3 5 o + o " + }, + { + "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nHg (1d) [O][Hg][O]\nO (2i) [Cu]O[Cu].[Hg]", + "composition": "CuHgO2", + "cif_symmetrized": "data_CuHgO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.88\n_cell_length_b 2.99\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural CuHgO2\n_chemical_formula_sum 'Cu2 Hg2 O4'\n_cell_volume 115.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.0 0.0 1.0\n Hg Hg1 2 0.0 0.5 0.5 1.0\n O O2 4 0.11 0.5 0.22 1.0\n", + "cif_p1": "data_CuHgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 3.75\n_cell_length_c 5.96\n_cell_angle_alpha 107.42\n_cell_angle_beta 104.51\n_cell_angle_gamma 66.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgO2\n_chemical_formula_sum 'Cu1 Hg1 O2'\n_cell_volume 57.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.61 0.99 0.22 1.0\n O O3 1 0.39 0.01 0.78 1.0\n", + "zmatrix": "Cu\nHg 1 3.4\nO 2 3.0 1 90\nO 2 3.0 1 90 3 180", + "mbid": "mb-log-kvrh-09848", + "atom_sequences": "Cu Hg O O", + "atom_sequences_plusplus": "Cu Hg O O 2.99 3.75 5.96 107 104 66", + "crystal_text_llm": "3.0 3.7 6.0\n107 104 66\nCu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.61 0.99 0.22\nO\n0.39 0.01 0.78", + "slices": "Cu Hg O O 0 2 - - o 0 2 o - o 0 3 - o - 0 3 o o - 1 2 o - o 1 3 o + o " + }, + { + "local_env": "I-4m2\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Fe].[Li][Li].[Li].[Li]\nO (2f) [Li][Fe]O[Fe][Li].[Li].[Li]", + "composition": "FeLi3O4", + "cif_symmetrized": "data_Li3FeO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3FeO4\n_chemical_formula_sum 'Li6 Fe2 O8'\n_cell_volume 140.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.0 0.21 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li3FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 5.18\n_cell_angle_alpha 134.11\n_cell_angle_beta 134.11\n_cell_angle_gamma 66.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3FeO4\n_chemical_formula_sum 'Li3 Fe1 O4'\n_cell_volume 70.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Fe Fe3 1 0.0 0.0 0.0 1.0\n O O4 1 0.5 1.0 0.5 1.0\n O O5 1 0.21 0.21 0.0 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.79 0.79 0.0 1.0\n", + "zmatrix": "Li\nLi 1 2.9\nLi 1 3.0 2 61\nFe 2 3.0 1 61 3 -113\nO 3 2.0 1 47 2 -126\nO 4 1.8 2 43 1 54\nO 4 2.0 1 47 6 -180\nO 3 2.5 5 90 6 -180", + "mbid": "mb-log-kvrh-09861", + "atom_sequences": "Li Li Li Fe O O O O", + "atom_sequences_plusplus": "Li Li Li Fe O O O O 5.18 5.18 5.18 134 134 66", + "crystal_text_llm": "5.2 5.2 5.2\n134 134 66\nLi\n0.25 0.75 0.50\nLi\n0.75 0.25 0.50\nLi\n0.50 0.50 0.00\nFe\n0.00 0.00 0.00\nO\n0.50 1.00 0.50\nO\n0.21 0.21 0.00\nO\n0.00 0.50 0.50\nO\n0.79 0.79 0.00", + "slices": "Li Li Li Fe O O O O 0 6 o o o 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 0 4 o o o 1 5 o o o 1 5 + o + 1 4 o - o 1 7 o o + 1 7 o - o 1 6 + o o 2 6 o o - 2 6 + o o 2 4 o o o 2 4 o - - 3 4 - - - 3 4 o - o 3 7 - - o 3 6 o o o 3 6 o - - 3 5 o o o " + }, + { + "local_env": "Pm-3m\nNi (1a) [Mn]1234[Mn]567[Mn]891[Ni]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nN (1b) [N@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@@]812\nMn (3c) [N][Mn][N]", + "composition": "Mn3NNi", + "cif_symmetrized": "data_Mn3NiN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3NiN\n_chemical_formula_sum 'Mn3 Ni1 N1'\n_cell_volume 56.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3NiN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3NiN\n_chemical_formula_sum 'Mn3 Ni1 N1'\n_cell_volume 56.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nNi 2 2.7 1 60 3 71\nN 1 1.9 2 45 3 55", + "mbid": "mb-log-kvrh-09864", + "atom_sequences": "Mn Mn Mn Ni N", + "atom_sequences_plusplus": "Mn Mn Mn Ni N 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Ni N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 o - o 2 4 o o o 2 3 + o + 2 3 + o o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Pnma\nTe (4c) [Pb][Te][Pb].[Pb].[Pb].[Pb].[Pb]\nPb (4c) [Te][Pb]([Te])[Te].[Te].[Te].[Te].[Pb].[Pb]", + "composition": "Pb4Te4", + "cif_symmetrized": "data_TePb\n_symmetry_space_group_name_H-M Pnma\n_cell_length_a 8.44\n_cell_length_b 4.69\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TePb\n_chemical_formula_sum 'Te4 Pb4'\n_cell_volume 280.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 4 0.19 0.75 0.12 1.0\n Pb Pb1 4 0.04 0.75 0.72 1.0\n", + "cif_p1": "data_TePb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 7.09\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePb\n_chemical_formula_sum 'Te4 Pb4'\n_cell_volume 280.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.25 0.12 0.19 1.0\n Te Te1 1 0.25 0.38 0.69 1.0\n Te Te2 1 0.75 0.62 0.31 1.0\n Te Te3 1 0.75 0.88 0.81 1.0\n Pb Pb4 1 0.25 0.72 0.04 1.0\n Pb Pb5 1 0.25 0.78 0.54 1.0\n Pb Pb6 1 0.75 0.22 0.46 1.0\n Pb Pb7 1 0.75 0.28 0.96 1.0\n", + "zmatrix": "Te\nTe 1 4.6\nTe 1 4.4 2 58\nTe 2 4.4 3 64 1 -180\nPb 3 3.3 1 70 2 -115\nPb 2 3.1 3 48 4 58\nPb 3 3.1 2 48 1 -58\nPb 2 3.3 7 80 4 -69", + "mbid": "mb-log-kvrh-09865", + "atom_sequences": "Te Te Te Te Pb Pb Pb Pb", + "atom_sequences_plusplus": "Te Te Te Te Pb Pb Pb Pb 4.69 7.09 8.44 90 90 90", + "crystal_text_llm": "4.7 7.1 8.4\n89 90 90\nTe\n0.25 0.12 0.19\nTe\n0.25 0.38 0.69\nTe\n0.75 0.62 0.31\nTe\n0.75 0.88 0.81\nPb\n0.25 0.72 0.04\nPb\n0.25 0.78 0.54\nPb\n0.75 0.22 0.46\nPb\n0.75 0.28 0.96", + "slices": "Te Te Te Te Pb Pb Pb Pb 0 4 o - o 0 5 o - o 0 7 - o - 0 7 o o - 0 6 - o o 0 6 o o o 1 6 - o o 1 6 o o o 1 7 - o o 1 7 o o o 1 5 o o o 1 4 o o + 2 4 o o o 2 4 + o o 2 5 o o o 2 5 + o o 2 7 o o - 2 6 o o o 3 5 o o o 3 5 + o o 3 4 o o + 3 4 + o + 3 6 o + o 3 7 o + o " + }, + { + "local_env": "R3m\nS (1a) [Li]S([Co])([Co])([Co])([Li])[Li]\nS (1a) [Li]S([Co])([Co])[Co]\nCo (1a) [Li]S[Co]([S])([S])([S])([S])[S]\nLi (1a) [Li][S].[S].[S].[S]", + "composition": "CoLiS2", + "cif_symmetrized": "data_LiCoS2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 18.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li3 Co3 S6'\n_cell_volume 188.47\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 0.0 0.0 0.86 1.0\n Co Co1 3 0.0 0.0 1.0 1.0\n S S2 3 0.0 0.0 0.27 1.0\n S S3 3 0.0 0.0 0.73 1.0\n", + "cif_p1": "data_LiCoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.52\n_cell_length_c 3.42\n_cell_angle_alpha 105.21\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li1 Co1 S2'\n_cell_volume 62.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.43 0.14 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n S S2 1 0.27 0.82 0.27 1.0\n S S3 1 0.73 0.2 0.73 1.0\n", + "zmatrix": "Li\nCo 1 2.7\nS 1 2.4 2 180\nS 2 4.1 1 73 3 0", + "mbid": "mb-log-kvrh-09871", + "atom_sequences": "Li Co S S", + "atom_sequences_plusplus": "Li Co S S 3.42 6.52 3.42 105 60 105", + "crystal_text_llm": "3.4 6.5 3.4\n105 60 105\nLi\n0.14 0.43 0.14\nCo\n0.00 0.00 0.00\nS\n0.27 0.82 0.27\nS\n0.73 0.20 0.73", + "slices": "Li Co S S 0 3 - o - 0 3 - o o 0 3 o o - 0 1 o o o 0 2 o o o 1 2 - - o 1 2 o - - 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - " + }, + { + "local_env": "R3m\nSe (1a) [Cr][Cu][Se][Cu][Cr].[Cr][Cu]\nSe (1a) [Cr][Se][Cu].[Cr].[Cr]\nCr (1a) [Se][Cr]12([Se])([Se])[Se][Cu]([Se]1)[Se]2\nCu (1a) [Se][Cu]([Se])([Se])[Se]", + "composition": "CrCuSe2", + "cif_symmetrized": "data_CrCuSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 19.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CrCuSe2\n_chemical_formula_sum 'Cr3 Cu3 Se6'\n_cell_volume 232.49\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.0 0.0 1.0\n Cu Cu1 3 0.0 0.0 0.86 1.0\n Se Se2 3 0.0 0.0 0.26 1.0\n Se Se3 3 0.0 0.0 0.73 1.0\n", + "cif_p1": "data_CrCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.73\n_cell_angle_alpha 73.82\n_cell_angle_beta 73.82\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCuSe2\n_chemical_formula_sum 'Cr1 Cu1 Se2'\n_cell_volume 77.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 1.0 1.0\n Cu Cu1 1 0.86 0.86 0.43 1.0\n Se Se2 1 0.73 0.73 0.8 1.0\n Se Se3 1 0.26 0.26 0.23 1.0\n", + "zmatrix": "Cr\nCu 1 5.6\nSe 2 2.3 1 50\nSe 2 4.5 1 56 3 -180", + "mbid": "mb-log-kvrh-09875", + "atom_sequences": "Cr Cu Se Se", + "atom_sequences_plusplus": "Cr Cu Se Se 3.75 3.75 6.73 73 73 60", + "crystal_text_llm": "3.7 3.7 6.7\n73 73 60\nCr\n0.00 0.00 1.00\nCu\n0.86 0.86 0.43\nSe\n0.73 0.73 0.80\nSe\n0.26 0.26 0.23", + "slices": "Cr Cu Se Se 0 2 - - o 0 2 o - o 0 2 - o o 0 3 o - + 0 3 - o + 0 3 o o + 0 1 - - + 1 2 o o o 1 3 o + o 1 3 + o o 1 3 + + o " + }, + { + "local_env": "P1\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]", + "composition": "O6Ti3", + "cif_symmetrized": "data_TiO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 14.27\n_cell_length_b 2.98\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti6 O12'\n_cell_volume 203.62\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.16 0.5 0.52 1.0\n Ti Ti1 2 0.0 0.0 0.0 1.0\n O O2 4 0.06 0.5 0.82 1.0\n O O3 4 0.1 0.0 0.31 1.0\n O O4 4 0.22 0.0 0.7 1.0\n", + "cif_p1": "data_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 7.29\n_cell_length_c 2.98\n_cell_angle_alpha 78.18\n_cell_angle_beta 89.95\n_cell_angle_gamma 91.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti3 O6'\n_cell_volume 101.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.52 0.32 0.33 1.0\n Ti Ti1 1 0.48 0.68 0.65 1.0\n Ti Ti2 1 0.0 0.0 0.99 1.0\n O O3 1 0.82 0.13 0.44 1.0\n O O4 1 0.7 0.45 0.77 1.0\n O O5 1 0.69 0.81 0.09 1.0\n O O6 1 0.31 0.19 0.9 1.0\n O O7 1 0.3 0.55 0.22 1.0\n O O8 1 0.18 0.87 0.57 1.0\n", + "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.6 2 106\nO 1 2.0 3 94 2 134\nO 1 2.0 2 41 4 14\nO 2 2.0 5 96 1 -80\nO 3 2.0 1 25 5 -3\nO 2 1.9 1 40 5 -178\nO 2 2.0 8 92 6 95", + "mbid": "mb-log-kvrh-09883", + "atom_sequences": "Ti Ti Ti O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti O O O O O O 4.79 7.29 2.98 78 89 91", + "crystal_text_llm": "4.8 7.3 3.0\n78 89 91\nTi\n0.52 0.32 0.33\nTi\n0.48 0.68 0.65\nTi\n0.00 0.00 0.99\nO\n0.82 0.13 0.44\nO\n0.70 0.45 0.77\nO\n0.69 0.81 0.09\nO\n0.31 0.19 0.90\nO\n0.30 0.55 0.22\nO\n0.18 0.87 0.57", + "slices": "Ti Ti Ti O O O O O O 0 6 o o - 0 6 o o o 0 7 o o o 0 3 o o o 0 4 o o - 0 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 4 o o o 1 5 o o o 1 5 o o + 2 5 - - + 2 3 - o o 2 3 - o + 2 8 o - o 2 8 o - + 2 6 o o o " + }, + { + "local_env": "R-3m\nSn (1a) [S][Sn]([S])([S])[S].[S].[S]\nLi (1b) [Li][S].[S].[S].[S].[S].[S]\nS (2c) [Li]S([Sn])([Sn])([Sn])([Li])[Li]", + "composition": "LiS2Sn", + "cif_symmetrized": "data_LiSnS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 18.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LiSnS2\n_chemical_formula_sum 'Li3 Sn3 S6'\n_cell_volume 236.8\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 3 -0.0 -0.0 0.5 1.0\n Sn Sn1 3 0.0 0.0 0.0 1.0\n S S2 6 0.0 0.0 0.75 1.0\n", + "cif_p1": "data_LiSnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.68\n_cell_angle_alpha 73.46\n_cell_angle_beta 73.46\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnS2\n_chemical_formula_sum 'Li1 Sn1 S2'\n_cell_volume 78.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n S S2 1 0.25 0.25 0.26 1.0\n S S3 1 0.75 0.75 0.74 1.0\n", + "zmatrix": "Li\nSn 1 5.4\nS 1 2.7 2 1\nS 1 2.7 3 180 2 -136", + "mbid": "mb-log-kvrh-09897", + "atom_sequences": "Li Sn S S", + "atom_sequences_plusplus": "Li Sn S S 3.8 3.8 6.68 73 73 60", + "crystal_text_llm": "3.8 3.8 6.7\n73 73 60\nLi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nS\n0.25 0.25 0.26\nS\n0.75 0.75 0.74", + "slices": "Li Sn S S 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "R-3m\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nAg (2c) O1[Ag]234O[Ag@]56[Ag]783[Ag]392[Ag@]1([Ag]58)[Ag@]19[Ag@@]2([Ag]473[Ag]62)O1\nO (2c) [Ag]1[Ag][Ag]1.[Ni]O[Ni].[Ni]", + "composition": "Ag2NiO2", + "cif_symmetrized": "data_Ni(AgO)2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 23.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural Ni(AgO)2\n_chemical_formula_sum 'Ni3 Ag6 O6'\n_cell_volume 185.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 3 0.0 0.0 0.0 1.0\n Ag Ag1 6 0.0 0.0 0.21 1.0\n O O2 6 0.0 0.0 0.38 1.0\n", + "cif_p1": "data_Ni(AgO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 7.98\n_cell_angle_alpha 21.89\n_cell_angle_beta 21.89\n_cell_angle_gamma 21.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(AgO)2\n_chemical_formula_sum 'Ni1 Ag2 O2'\n_cell_volume 61.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.79 0.79 0.79 1.0\n Ag Ag4 1 0.21 0.21 0.21 1.0\n O O0 1 0.38 0.38 0.38 1.0\n O O1 1 0.62 0.62 0.62 1.0\n", + "zmatrix": "Ni\nAg 1 18.3\nAg 1 5.0 2 0\nO 3 3.9 1 180 2 -90\nO 2 3.9 4 0 3 -90", + "mbid": "mb-log-kvrh-09898", + "atom_sequences": "Ni Ag Ag O O", + "atom_sequences_plusplus": "Ni Ag Ag O O 7.98 7.98 7.98 21 21 21", + "crystal_text_llm": "8.0 8.0 8.0\n21 21 21\nNi\n0.00 0.00 0.00\nAg\n0.79 0.79 0.79\nAg\n0.21 0.21 0.21\nO\n0.38 0.38 0.38\nO\n0.62 0.62 0.62", + "slices": "Ni Ag Ag O O 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o + 1 3 o + o 1 3 + o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o + + 1 2 + o + 1 2 + + o 2 2 o + - 2 2 + - o 2 2 + o - 2 4 - o o 2 4 o - o 2 4 o o - " + }, + { + "local_env": "P6_3/mmc\nOs (2a) [Hf]1234[Hf]567[Os]89%102[Hf]2%111[Os]1%12%133[Os]3%1445[Hf]456[Os]6%1578[Os]789%11[Hf]921[Os]%13%144([Os]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Os]6789[Os]%10%11%121[Os]1%13%142[Os]2%15%163[Os]3%17%184[Os]456([Hf]7%10123)[Os]128[Hf]359%11[Os]6%12%13[Hf]78%14%15[Os]9%16%17[Hf]%10%1841[Os]123[Os]567[Os]89%101\nOs (6h) [Os]12345[Os]6789[Os]%10%11%122[Os]2%13%141[Os]136%10[Hf]367[Os]7%10%155[Os]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", + "composition": "Hf4Os8", + "cif_symmetrized": "data_HfOs2\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HfOs2\n_chemical_formula_sum 'Hf4 Os8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 4 0.33 0.67 0.07 1.0\n Os Os1 6 0.17 0.35 0.75 1.0\n Os Os2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_HfOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOs2\n_chemical_formula_sum 'Hf4 Os8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.57 1.0\n Hf Hf1 1 0.33 0.67 0.43 1.0\n Hf Hf2 1 0.33 0.67 0.07 1.0\n Hf Hf3 1 0.67 0.33 0.93 1.0\n Os Os4 1 0.0 0.0 0.5 1.0\n Os Os5 1 0.0 0.0 0.0 1.0\n Os Os6 1 0.17 0.35 0.75 1.0\n Os Os7 1 0.17 0.83 0.75 1.0\n Os Os8 1 0.65 0.83 0.75 1.0\n Os Os9 1 0.83 0.65 0.25 1.0\n Os Os10 1 0.83 0.17 0.25 1.0\n Os Os11 1 0.35 0.17 0.25 1.0\n", + "zmatrix": "Hf\nHf 1 3.2\nHf 2 3.1 1 111\nHf 1 3.1 2 111 3 180\nOs 1 3.1 2 58 3 -90\nOs 3 3.1 5 62 2 180\nOs 5 2.6 1 64 4 35\nOs 7 2.5 2 66 5 -147\nOs 8 2.5 7 60 1 -35\nOs 2 3.0 3 59 1 29\nOs 10 2.5 1 66 5 -92\nOs 11 2.5 10 60 5 30", + "mbid": "mb-log-kvrh-09906", + "atom_sequences": "Hf Hf Hf Hf Os Os Os Os Os Os Os Os", + "atom_sequences_plusplus": "Hf Hf Hf Hf Os Os Os Os Os Os Os Os 5.22 5.22 8.56 90 90 120", + "crystal_text_llm": "5.2 5.2 8.6\n90 90 120\nHf\n0.67 0.33 0.57\nHf\n0.33 0.67 0.43\nHf\n0.33 0.67 0.07\nHf\n0.67 0.33 0.93\nOs\n0.00 0.00 0.50\nOs\n0.00 0.00 0.00\nOs\n0.17 0.35 0.75\nOs\n0.17 0.83 0.75\nOs\n0.65 0.83 0.75\nOs\n0.83 0.65 0.25\nOs\n0.83 0.17 0.25\nOs\n0.35 0.17 0.25", + "slices": "Hf Hf Hf Hf Os Os Os Os Os Os Os Os 0 11 o o o 0 4 o o o 0 4 + + o 0 4 + o o 0 7 o - o 0 7 + o o 0 1 o o o 0 1 o - o 0 1 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 6 o o o 1 11 o + o 1 11 o o o 1 4 o + o 1 4 o o o 1 4 + + o 1 7 o o o 1 2 o o o 1 8 o o o 2 6 o o - 2 3 - o - 2 3 o + - 2 3 o o - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 5 o + o 2 5 o o o 2 5 + + o 2 7 o o - 2 11 o + o 2 11 o o o 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + + + 3 5 + o + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 8 - - o 4 10 - o o 4 6 o o o 4 9 - - o 4 7 o - o 4 11 o o o 5 8 - - - 5 6 o o - 5 10 - o o 5 7 o - - 5 9 - - o 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o " + }, + { + "local_env": "R-3\nSb (1a) F[Sb](F)F.[F].[F].[F]\nCa (1b) F[Ca]F.[F].[F].[F].[F]\nF (6f) F[Sb].[Ca]", + "composition": "CaF6Sb", + "cif_symmetrized": "data_CaSbF6\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 14.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural CaSbF6\n_chemical_formula_sum 'Ca3 Sb3 F18'\n_cell_volume 439.64\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 -0.0 0.0 0.5 1.0\n Sb Sb1 3 0.0 0.0 0.0 1.0\n F F2 18 0.02 0.41 0.75 1.0\n", + "cif_p1": "data_CaSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02\n_cell_length_b 6.02\n_cell_length_c 6.02\n_cell_angle_alpha 57.89\n_cell_angle_beta 57.89\n_cell_angle_gamma 57.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbF6\n_chemical_formula_sum 'Ca1 Sb1 F6'\n_cell_volume 146.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n F F2 1 0.33 0.14 0.77 1.0\n F F3 1 0.14 0.77 0.33 1.0\n F F4 1 0.23 0.67 0.86 1.0\n F F5 1 0.86 0.23 0.67 1.0\n F F6 1 0.67 0.86 0.23 1.0\n F F7 1 0.77 0.33 0.14 1.0\n", + "zmatrix": "Ca\nSb 1 7.5\nF 1 2.3 2 55\nF 1 2.3 3 90 2 45\nF 1 2.3 4 90 3 -90\nF 1 2.3 3 90 5 90\nF 1 2.3 4 90 5 -90\nF 1 2.3 6 90 7 90", + "mbid": "mb-log-kvrh-09916", + "atom_sequences": "Ca Sb F F F F F F", + "atom_sequences_plusplus": "Ca Sb F F F F F F 6.02 6.02 6.02 57 57 57", + "crystal_text_llm": "6.0 6.0 6.0\n57 57 57\nCa\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nF\n0.33 0.14 0.77\nF\n0.14 0.77 0.33\nF\n0.23 0.67 0.86\nF\n0.86 0.23 0.67\nF\n0.67 0.86 0.23\nF\n0.77 0.33 0.14", + "slices": "Ca Sb F F F F F F 0 2 o o o 0 3 o o o 0 4 o o o 0 7 o o o 0 5 o o o 0 6 o o o 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - " + }, + { + "local_env": "P-1\nF (2i) F[W]\nF (2i) F[W](F)F\nF (2i) F[W](F)F.F[W]\nF (2i) F[W]F\nO (2i) O=[W]\nW (2i) [O][W](F)(F)(F)F", + "composition": "F8O2W2", + "cif_symmetrized": "data_WOF4\n_symmetry_space_group_name_H-M P-1\n_cell_length_a 5.26\n_cell_length_b 6.14\n_cell_length_c 6.43\n_cell_angle_alpha 102.42\n_cell_angle_beta 93.01\n_cell_angle_gamma 98.96\n_symmetry_Int_Tables_number 2\n_chemical_formula_structural WOF4\n_chemical_formula_sum 'W2 O2 F8'\n_cell_volume 199.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 2 0.13 0.74 0.21 1.0\n O O1 2 0.34 1.0 0.26 1.0\n F F2 2 0.02 0.74 0.49 1.0\n F F3 2 0.15 0.62 0.91 1.0\n F F4 2 0.18 0.16 0.86 1.0\n F F5 2 0.37 0.55 0.25 1.0\n", + "cif_p1": "data_WOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 5.26\n_cell_length_c 6.14\n_cell_angle_alpha 81.04\n_cell_angle_beta 102.42\n_cell_angle_gamma 86.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WOF4\n_chemical_formula_sum 'W2 O2 F8'\n_cell_volume 199.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.21 0.87 0.74 1.0\n W W1 1 0.79 0.13 0.26 1.0\n O O2 1 0.26 0.66 1.0 1.0\n O O3 1 0.74 0.34 0.0 1.0\n F F4 1 0.14 0.18 0.84 1.0\n F F5 1 0.09 0.15 0.38 1.0\n F F6 1 0.25 0.63 0.55 1.0\n F F7 1 0.49 0.98 0.74 1.0\n F F8 1 0.51 0.02 0.26 1.0\n F F9 1 0.75 0.37 0.45 1.0\n F F10 1 0.91 0.85 0.62 1.0\n F F11 1 0.86 0.82 0.16 1.0\n", + "zmatrix": "W\nW 1 6.6\nO 1 1.7 2 96\nO 2 1.7 1 96 3 180\nF 3 2.9 1 100 2 -52\nF 5 2.8 2 48 1 101\nF 1 1.9 3 101 5 -27\nF 1 1.9 7 90 3 103\nF 2 1.9 4 103 6 22\nF 2 1.9 9 90 4 101\nF 8 3.0 10 45 7 -169\nF 11 2.8 4 31 10 -172", + "mbid": "mb-log-kvrh-09917", + "atom_sequences": "W W O O F F F F F F F F", + "atom_sequences_plusplus": "W W O O F F F F F F F F 6.43 5.26 6.14 81 102 86", + "crystal_text_llm": "6.4 5.3 6.1\n81 102 86\nW\n0.21 0.87 0.74\nW\n0.79 0.13 0.26\nO\n0.26 0.66 1.00\nO\n0.74 0.34 0.00\nF\n0.14 0.18 0.84\nF\n0.09 0.15 0.38\nF\n0.25 0.63 0.55\nF\n0.49 0.98 0.74\nF\n0.51 0.02 0.26\nF\n0.75 0.37 0.45\nF\n0.91 0.85 0.62\nF\n0.86 0.82 0.16", + "slices": "W W O O F F F F F F F F 0 10 - o o 0 4 o + o 0 6 o o o 0 2 o o o 0 7 o o o 0 5 o + o 1 8 o o o 1 3 o o o 1 9 o o o 1 11 o - o 1 5 + o o 1 10 o - o 4 10 - - o 5 11 - - o 5 10 - - o 5 9 - o o 6 10 - o o " + }, + { + "local_env": "P-62m\nHf (1a) F[Hf](F)(F)(F)(F)F.[F].[F].[F]\nK (2d) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (3f) F[Hf](F)(F)(F)F.[K].[K].[K].[K]\nF (3g) F[Hf](F)(F)F.F[Hf](F)F.[K].[K]", + "composition": "F6HfK2", + "cif_symmetrized": "data_K2HfF6\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural K2HfF6\n_chemical_formula_sum 'K2 Hf1 F6'\n_cell_volume 128.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 2 0.33 0.67 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n F F2 3 0.0 0.22 0.5 1.0\n F F3 3 0.0 0.68 0.0 1.0\n", + "cif_p1": "data_K2HfF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2HfF6\n_chemical_formula_sum 'K2 Hf1 F6'\n_cell_volume 128.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.67 0.33 0.5 1.0\n K K7 1 0.33 0.67 0.5 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.22 0.5 1.0\n F F1 1 0.78 0.78 0.5 1.0\n F F2 1 0.22 0.0 0.5 1.0\n F F3 1 0.68 0.0 0.0 1.0\n F F4 1 0.32 0.32 0.0 1.0\n F F5 1 0.0 0.68 0.0 1.0\n", + "zmatrix": "K\nK 1 3.8\nHf 2 4.2 1 63\nF 3 2.2 2 35 1 110\nF 1 2.6 2 44 4 180\nF 3 2.2 4 66 1 37\nF 1 2.8 6 80 3 -81\nF 3 2.1 6 72 4 78\nF 2 2.8 4 80 8 92", + "mbid": "mb-log-kvrh-09922", + "atom_sequences": "K K Hf F F F F F F", + "atom_sequences_plusplus": "K K Hf F F F F F F 6.52 6.52 3.5 90 90 120", + "crystal_text_llm": "6.5 6.5 3.5\n90 90 120\nK\n0.67 0.33 0.50\nK\n0.33 0.67 0.50\nHf\n0.00 0.00 0.00\nF\n0.00 0.22 0.50\nF\n0.78 0.78 0.50\nF\n0.22 0.00 0.50\nF\n0.68 0.00 0.00\nF\n0.32 0.32 0.00\nF\n0.00 0.68 0.00", + "slices": "K K Hf F F F F F F 0 7 o o o 0 7 o o + 0 5 o o o 0 4 o o o 0 6 o o o 0 6 o o + 0 3 + o o 0 8 + o o 0 8 + o + 1 3 o o o 1 8 o o o 1 8 o o + 1 5 o + o 1 7 o o o 1 7 o o + 1 6 o + o 1 6 o + + 1 4 o o o 2 4 - - - 2 4 - - o 2 3 o o - 2 3 o o o 2 6 - o o 2 8 o - o 2 5 o o - 2 5 o o o 2 7 o o o 3 6 - o o 3 6 - o + 3 5 o o o 3 4 - - o 3 7 o o o 3 7 o o + 4 6 o + o 4 6 o + + 4 8 + o o 4 8 + o + 4 5 + + o 5 8 o - o 5 8 o - + 5 7 o o o 5 7 o o + " + }, + { + "local_env": "I-42m\nCo (1a) [Se][Co]([Se])([Se])[Se]\nSn (1b) [Se][Sn]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Co][Se][Cu].[Cu].[Sn]", + "composition": "CoCu2Se4Sn", + "cif_symmetrized": "data_CoCu2SnSe4\n_symmetry_space_group_name_H-M I-42m\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 11.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 121\n_chemical_formula_structural CoCu2SnSe4\n_chemical_formula_sum 'Co2 Cu4 Sn2 Se8'\n_cell_volume 367.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 'y+1/2, x+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Cu Cu1 4 0.0 0.5 0.25 1.0\n Sn Sn2 2 0.0 0.0 0.5 1.0\n Se Se3 8 0.23 0.23 0.87 1.0\n", + "cif_p1": "data_CoCu2SnSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 6.94\n_cell_angle_alpha 114.27\n_cell_angle_beta 114.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCu2SnSe4\n_chemical_formula_sum 'Co1 Cu2 Sn1 Se4'\n_cell_volume 183.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sn Sn3 1 0.5 0.5 0.0 1.0\n Se Se4 1 0.9 0.9 0.26 1.0\n Se Se5 1 0.36 0.36 0.26 1.0\n Se Se6 1 0.1 0.64 0.74 1.0\n Se Se7 1 0.64 0.1 0.74 1.0\n", + "zmatrix": "Co\nCu 1 4.0\nCu 1 4.0 2 60\nSn 3 4.0 2 60 1 -71\nSe 4 2.7 2 91 3 91\nSe 1 2.4 2 34 3 29\nSe 3 2.4 6 108 1 61\nSe 2 2.4 6 108 7 36", + "mbid": "mb-log-kvrh-09929", + "atom_sequences": "Co Cu Cu Sn Se Se Se Se", + "atom_sequences_plusplus": "Co Cu Cu Sn Se Se Se Se 5.7 5.7 6.94 114 114 90", + "crystal_text_llm": "5.7 5.7 6.9\n114 114 90\nCo\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSn\n0.50 0.50 0.00\nSe\n0.90 0.90 0.26\nSe\n0.36 0.36 0.26\nSe\n0.10 0.64 0.74\nSe\n0.64 0.10 0.74", + "slices": "Co Cu Cu Sn Se Se Se Se 0 4 - - o 0 7 - o - 0 6 o - - 0 5 o o o 1 7 o o o 1 5 o o o 1 4 o - o 1 6 + o o 2 6 o o o 2 4 - o o 2 5 o o o 2 7 o + o 3 5 o o o 3 6 o o - 3 7 o o - 3 4 o o o " + }, + { + "local_env": "Pm-3m\nPr (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Pr]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pr@]123[Pt@]45[Pt@@]61[Pt]178[Pt@]94[Pr]4%105[Pt]5%113[Pt@@]32[Pr]2%1261[Pt@]13[Pt]345[Pt]7%10%112[Pr]89%1213", + "composition": "PrPt3", + "cif_symmetrized": "data_PrPt3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural PrPt3\n_chemical_formula_sum 'Pr1 Pt3'\n_cell_volume 75.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_PrPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrPt3\n_chemical_formula_sum 'Pr1 Pt3'\n_cell_volume 75.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Pr\nPt 1 3.0\nPt 2 3.0 1 60\nPt 3 3.0 1 60 2 71", + "mbid": "mb-log-kvrh-09935", + "atom_sequences": "Pr Pt Pt Pt", + "atom_sequences_plusplus": "Pr Pt Pt Pt 4.22 4.22 4.22 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 90 90\nPr\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Pr Pt Pt Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 2 3 o o - 2 3 o o o 2 3 o + - 2 3 o + o " + }, + { + "local_env": "Cmcm\nFe (2a) F[Fe](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F]\nF (4f) [Li]F.[Fe]\nF (4g) [Li]F.[Fe].[Fe]", + "composition": "F8Fe2Li2", + "cif_symmetrized": "data_LiFeF4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.98\n_cell_length_b 8.27\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li4 Fe4 F16'\n_cell_volume 312.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.36 0.25 1.0\n Fe Fe1 4 0.0 0.0 0.0 1.0\n F F2 8 0.0 0.22 0.02 1.0\n F F3 8 0.22 0.01 0.75 1.0\n", + "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 71.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 156.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.36 0.36 0.25 1.0\n Li Li1 1 0.64 0.64 0.75 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.0 0.0 0.5 1.0\n F F4 1 0.21 0.77 0.25 1.0\n F F5 1 0.23 0.79 0.75 1.0\n F F6 1 0.22 0.22 0.02 1.0\n F F7 1 0.22 0.22 0.48 1.0\n F F8 1 0.78 0.78 0.52 1.0\n F F9 1 0.78 0.78 0.98 1.0\n F F10 1 0.77 0.21 0.25 1.0\n F F11 1 0.79 0.23 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.9\nFe 1 3.4 2 153\nFe 3 3.2 1 62 2 0\nF 1 2.0 2 72 3 116\nF 2 2.0 5 57 1 -115\nF 1 1.9 3 24 5 -74\nF 1 1.9 4 24 7 180\nF 2 1.9 6 109 5 37\nF 2 1.9 9 104 6 -116\nF 1 2.0 7 109 8 116\nF 2 2.0 9 109 10 -116", + "mbid": "mb-log-kvrh-09946", + "atom_sequences": "Li Li Fe Fe F F F F F F F F", + "atom_sequences_plusplus": "Li Li Fe Fe F F F F F F F F 5.1 5.1 6.31 90 90 71", + "crystal_text_llm": "5.1 5.1 6.3\n90 90 71\nLi\n0.36 0.36 0.25\nLi\n0.64 0.64 0.75\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nF\n0.21 0.77 0.25\nF\n0.23 0.79 0.75\nF\n0.22 0.22 0.02\nF\n0.22 0.22 0.48\nF\n0.78 0.78 0.52\nF\n0.78 0.78 0.98\nF\n0.77 0.21 0.25\nF\n0.79 0.23 0.75", + "slices": "Li Li Fe Fe F F F F F F F F 0 6 o o o 0 7 o o o 0 4 o o o 0 10 o o o 1 5 o o o 1 11 o o o 1 8 o o o 1 9 o o o 2 9 - - - 2 11 - o - 2 10 - o o 2 5 o - - 2 4 o - o 2 6 o o o 3 8 - - o 3 10 - o o 3 11 - o o 3 4 o - o 3 5 o - o 3 7 o o o " + }, + { + "local_env": "Pm-3m\nRu (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Ru]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh]12345[Rh]678[Rh]9%101[Rh]1%112[Rh]236[Ru@@]38[Rh@]68[Rh]%125([Ru]491[Rh@]1%12[Ru@@]%112[Rh@@]381)[Ru@]7%106", + "composition": "Rh3Ru", + "cif_symmetrized": "data_RuRh3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RuRh3\n_chemical_formula_sum 'Ru1 Rh3'\n_cell_volume 56.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Rh Rh1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RuRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuRh3\n_chemical_formula_sum 'Ru1 Rh3'\n_cell_volume 56.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ru\nRh 1 2.7\nRh 1 2.7 2 60\nRh 1 2.7 2 60 3 -71", + "mbid": "mb-log-kvrh-09949", + "atom_sequences": "Ru Rh Rh Rh", + "atom_sequences_plusplus": "Ru Rh Rh Rh 3.84 3.84 3.84 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nRu\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.50 0.50 0.00", + "slices": "Ru Rh Rh Rh 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o - 0 1 o o o 0 1 o - - 0 1 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o o o 2 3 o o + 2 3 o - o 2 3 o - + " + }, + { + "local_env": "P2_1/c\nO (4e) [Fe]O[Fe].[Fe]\nFe (4e) [O][Fe](F)(F)(F)([O])[O]\nF (4e) [O][Fe](F)(F)[O].[O][Fe](F)F.[O][Fe](F)F", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.66\n_cell_length_b 4.75\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 113.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.28 0.52 0.76 1.0\n O O1 4 0.4 0.69 0.09 1.0\n F F2 4 0.09 0.19 0.9 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.7\n_cell_length_c 6.24\n_cell_angle_alpha 123.6\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.98 0.98 0.97 1.0\n Fe Fe1 1 0.02 0.02 0.53 1.0\n Fe Fe2 1 0.48 0.52 0.53 1.0\n Fe Fe3 1 0.52 0.48 0.97 1.0\n O O4 1 0.19 0.81 0.65 1.0\n O O5 1 0.31 0.31 0.65 1.0\n O O6 1 0.69 0.69 0.85 1.0\n O O7 1 0.81 0.19 0.85 1.0\n F F8 1 0.19 0.81 0.16 1.0\n F F9 1 0.31 0.31 0.16 1.0\n F F10 1 0.69 0.69 0.34 1.0\n F F11 1 0.81 0.19 0.34 1.0\n", + "zmatrix": "Fe\nFe 1 6.5\nFe 1 3.5 2 25\nFe 3 2.9 2 63 1 0\nO 3 1.9 4 100 1 -91\nO 2 1.9 3 22 4 0\nO 1 1.9 4 22 3 0\nO 4 1.9 7 97 6 97\nF 5 3.1 3 94 6 -137\nF 3 2.1 5 90 9 -38\nF 3 2.1 10 75 9 -49\nF 3 2.2 10 84 6 88", + "mbid": "mb-log-kvrh-09962", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 4.75 5.7 6.24 123 90 90", + "crystal_text_llm": "4.7 5.7 6.2\n123 90 90\nFe\n0.98 0.98 0.97\nFe\n0.02 0.02 0.53\nFe\n0.48 0.52 0.53\nFe\n0.52 0.48 0.97\nO\n0.19 0.81 0.65\nO\n0.31 0.31 0.65\nO\n0.69 0.69 0.85\nO\n0.81 0.19 0.85\nF\n0.19 0.81 0.16\nF\n0.31 0.31 0.16\nF\n0.69 0.69 0.34\nF\n0.81 0.19 0.34", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 6 o o o 0 7 o + o 0 11 o + + 0 4 + o o 0 8 + o + 0 9 + + + 1 10 - - o 1 11 - o o 1 7 - o o 1 8 o - o 1 4 o - o 1 5 o o o 2 9 o o o 2 5 o o o 2 4 o o o 2 11 o o o 2 10 o o o 2 6 o o o 3 5 o o o 3 9 o o + 3 8 o o + 3 7 o o o 3 6 o o o 3 10 o o + " + }, + { + "local_env": "Pm-3m\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Co]O[Co]", + "composition": "CoO3Sr", + "cif_symmetrized": "data_SrCoO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr1 Co1 O3'\n_cell_volume 57.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_SrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr1 Co1 O3'\n_cell_volume 57.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Sr\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 1 45", + "mbid": "mb-log-kvrh-09986", + "atom_sequences": "Sr Co O O O", + "atom_sequences_plusplus": "Sr Co O O O 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Sr Co O O O 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o " + }, + { + "local_env": "I-4m2\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Ti]1O[Ti]([Mn]1)([Li])[Li]\nO (2f) [Li][Mn]O[Ti].[Li][Mn][Li]", + "composition": "Li2MnO4Ti", + "cif_symmetrized": "data_Li2TiMnO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Li2TiMnO4\n_chemical_formula_sum 'Li4 Ti2 Mn2 O8'\n_cell_volume 156.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Ti Ti2 2 0.0 0.5 0.25 1.0\n Mn Mn3 2 0.0 0.0 0.0 1.0\n O O4 4 0.0 0.0 0.25 1.0\n O O5 4 0.0 0.5 0.04 1.0\n", + "cif_p1": "data_Li2TiMnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 135.74\n_cell_angle_beta 135.74\n_cell_angle_gamma 64.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiMnO4\n_chemical_formula_sum 'Li2 Ti1 Mn1 O4'\n_cell_volume 78.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Ti Ti2 1 0.75 0.25 0.5 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n O O4 1 0.54 0.04 0.5 1.0\n O O5 1 0.25 0.25 0.0 1.0\n O O6 1 0.96 0.46 0.5 1.0\n O O7 1 0.75 0.75 0.0 1.0\n", + "zmatrix": "Li\nLi 1 3.1\nTi 1 2.9 2 62\nMn 3 3.1 1 62 2 -116\nO 3 1.9 4 42 1 127\nO 3 2.1 1 45 4 57\nO 3 1.9 2 42 6 180\nO 2 2.3 7 100 6 -180", + "mbid": "mb-log-kvrh-09987", + "atom_sequences": "Li Li Ti Mn O O O O", + "atom_sequences_plusplus": "Li Li Ti Mn O O O O 5.47 5.47 5.47 135 135 64", + "crystal_text_llm": "5.5 5.5 5.5\n135 135 64\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nTi\n0.75 0.25 0.50\nMn\n0.00 0.00 0.00\nO\n0.54 0.04 0.50\nO\n0.25 0.25 0.00\nO\n0.96 0.46 0.50\nO\n0.75 0.75 0.00", + "slices": "Li Li Ti Mn O O O O 0 7 - o o 0 7 o o + 0 5 o + + 0 5 o o o 1 6 - o - 1 6 o o o 1 5 o o o 1 4 o + o 1 4 o o - 1 7 o o o 2 5 o o o 2 5 + o + 2 4 o o o 2 7 o o + 2 7 o - o 2 6 o o o 3 7 - - o 3 4 - o - 3 4 o o o 3 6 - o o 3 6 - - - 3 5 o o o " + }, + { + "local_env": "I4_1md\nS (2a) [Ba]S12([Ba])([Ba][Ba]2)[Ba][Ba]1\nBa (2a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nBa (2a) [S][Ba][S].[S][S].[S][S].[S][S].[S]\nS (4b) [S][S]", + "composition": "Ba4S6", + "cif_symmetrized": "data_Ba2S3\n_symmetry_space_group_name_H-M I4_1md\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 16.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 109\n_chemical_formula_structural Ba2S3\n_chemical_formula_sum 'Ba8 S12'\n_cell_volume 599.92\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, y, z'\n 6 'y, x+1/2, z+1/4'\n 7 'x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, -x, z+3/4'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 'y+1/2, x, z+3/4'\n 15 'x, -y, z'\n 16 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.0 0.55 1.0\n Ba Ba1 4 0.0 0.0 0.95 1.0\n S S2 8 0.0 0.33 0.39 1.0\n S S3 4 0.0 0.0 0.75 1.0\n", + "cif_p1": "data_Ba2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 9.15\n_cell_angle_alpha 109.45\n_cell_angle_beta 109.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2S3\n_chemical_formula_sum 'Ba4 S6'\n_cell_volume 299.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.95 0.45 0.91 1.0\n Ba Ba7 1 0.2 0.2 0.41 1.0\n Ba Ba8 1 0.55 0.05 0.1 1.0\n Ba Ba9 1 0.8 0.8 0.6 1.0\n S S0 1 0.97 0.64 0.28 1.0\n S S1 1 0.39 0.22 0.78 1.0\n S S2 1 0.39 0.57 0.78 1.0\n S S3 1 0.32 0.64 0.28 1.0\n S S4 1 1.0 1.0 1.0 1.0\n S S5 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 5.1\nBa 2 3.9 1 92\nBa 1 3.9 2 60 3 64\nS 4 3.2 3 51 2 -169\nS 2 3.2 1 41 4 -146\nS 6 2.1 2 71 1 66\nS 4 3.2 2 48 3 71\nS 1 3.1 4 53 7 -92\nS 2 3.1 4 43 3 54", + "mbid": "mb-log-kvrh-09990", + "atom_sequences": "Ba Ba Ba Ba S S S S S S", + "atom_sequences_plusplus": "Ba Ba Ba Ba S S S S S S 6.09 6.09 9.15 109 109 90", + "crystal_text_llm": "6.1 6.1 9.2\n109 109 89\nBa\n0.95 0.45 0.91\nBa\n0.20 0.20 0.41\nBa\n0.55 0.05 0.10\nBa\n0.80 0.80 0.60\nS\n0.97 0.64 0.28\nS\n0.39 0.22 0.78\nS\n0.39 0.57 0.78\nS\n0.32 0.64 0.28\nS\n1.00 1.00 1.00\nS\n0.75 0.25 0.50", + "slices": "Ba Ba Ba Ba S S S S S S 0 9 o o o 0 5 o o o 0 5 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 4 o o + 0 7 + o + 1 8 - - - 1 4 - - o 1 4 - o o 1 9 - o o 1 9 o o o 1 7 o - o 1 7 o o o 1 6 o o o 1 5 o o o 2 6 o - - 2 8 - - - 2 8 o - - 2 5 o o - 2 9 o o o 3 7 o o o 3 9 o + o 3 9 o o o 3 4 o o o 3 8 o o o 4 7 + o o 5 6 o o o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Zn]2[Mg][Zn]1[Mg]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1\nMg (1a) [Mg][Mg][Mg][Mg][Mg][Al]([Mg][Mg][Mg][Mg][Mg])[Mg][Al]\nZn (1b) [Mg][Zn]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg].[Mg].[Al].[Al]\nAl (1b) [Mg][Zn][Mg][Al]1[Mg][Mg][Zn][Mg][Mg]1.[Mg][Mg].[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Zn][Mg][Zn][Mg].[Mg][Al][Mg][Al]\nMg (2e) [Mg]1[Mg][Mg][Al]1.[Mg]1[Mg][Mg][Zn]1.[Al]1[Mg][Zn][Mg]1.[Mg]", + "composition": "AlMg6Zn", + "cif_symmetrized": "data_Mg6AlZn\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.95\n_cell_length_b 6.27\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6AlZn\n_chemical_formula_sum 'Mg12 Al2 Zn2'\n_cell_volume 332.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.59 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Al Al4 2 0.5 0.0 0.17 1.0\n Zn Zn5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6AlZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.27\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlZn\n_chemical_formula_sum 'Mg6 Al1 Zn1'\n_cell_volume 166.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.16 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.84 0.67 0.75 1.0\n Al Al6 1 0.17 0.33 0.25 1.0\n Zn Zn7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.1 2 90\nMg 2 3.1 3 46 1 180\nMg 1 3.1 3 62 2 125\nMg 2 3.1 1 59 5 0\nAl 3 3.1 4 59 2 -56\nZn 4 3.1 2 61 7 -72", + "mbid": "mb-log-kvrh-09991", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Al Zn", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Al Zn 6.2 6.27 4.95 90 90 120", + "crystal_text_llm": "6.2 6.3 5.0\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.16 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.84 0.67 0.75\nAl\n0.17 0.33 0.25\nZn\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Al Zn 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 0 5 o o - 0 5 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "P-6m2\nZr (1c) [Tm]1234[Tm]567[Tm]891[Zr]1%1045[Tm]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@]48[Zr@@]9%12[Tm]154[Tm]%10%1123\nTm (1f) [Zr]1234[Zr]567[Zr]891[Tm]1%1045[Zr]45%11[Tm@@]%122[Tm@]34[Tm@@]27[Tm@@]36[Tm@@]48[Tm@]9%12[Zr]154[Zr]%10%1123", + "composition": "TmZr", + "cif_symmetrized": "data_TmZr\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural TmZr\n_chemical_formula_sum 'Tm1 Zr1'\n_cell_volume 52.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.5 1.0\n Zr Zr1 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_TmZr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.32\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.01\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZr\n_chemical_formula_sum 'Tm1 Zr1'\n_cell_volume 52.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.75 1.0\n Zr Zr1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Tm\nZr 1 3.3", + "mbid": "mb-log-kvrh-10003", + "atom_sequences": "Tm Zr", + "atom_sequences_plusplus": "Tm Zr 3.39 3.39 5.32 89 90 120", + "crystal_text_llm": "3.4 3.4 5.3\n89 90 120\nTm\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25", + "slices": "Tm Zr 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o - o 0 1 o - + 0 1 + o o 0 1 + o + 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nO (6f) [Mg][Mg][Fe]O[Fe]", + "composition": "Fe2Mg2O6", + "cif_symmetrized": "data_MgFeO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 13.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural MgFeO3\n_chemical_formula_sum 'Mg6 Fe6 O18'\n_cell_volume 314.19\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.0 0.0 0.14 1.0\n Fe Fe1 6 0.0 0.0 0.35 1.0\n O O2 18 0.02 0.38 0.92 1.0\n", + "cif_p1": "data_MgFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 55.14\n_cell_angle_beta 55.14\n_cell_angle_gamma 55.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFeO3\n_chemical_formula_sum 'Mg2 Fe2 O6'\n_cell_volume 104.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.14 0.14 0.14 1.0\n Mg Mg1 1 0.86 0.86 0.86 1.0\n Fe Fe2 1 0.35 0.35 0.35 1.0\n Fe Fe3 1 0.65 0.65 0.65 1.0\n O O4 1 0.06 0.72 0.46 1.0\n O O5 1 0.54 0.94 0.28 1.0\n O O6 1 0.28 0.54 0.94 1.0\n O O7 1 0.72 0.46 0.06 1.0\n O O8 1 0.46 0.06 0.72 1.0\n O O9 1 0.94 0.28 0.54 1.0\n", + "zmatrix": "Mg\nMg 1 10.0\nFe 1 2.9 2 0\nFe 2 2.9 3 0 1 -90\nO 3 1.9 4 62 1 78\nO 4 1.9 5 51 3 103\nO 4 1.9 5 51 6 154\nO 3 1.9 6 51 5 154\nO 3 1.9 7 51 8 103\nO 4 1.9 9 51 8 -70", + "mbid": "mb-log-kvrh-10007", + "atom_sequences": "Mg Mg Fe Fe O O O O O O", + "atom_sequences_plusplus": "Mg Mg Fe Fe O O O O O O 5.51 5.51 5.51 55 55 55", + "crystal_text_llm": "5.5 5.5 5.5\n55 55 55\nMg\n0.14 0.14 0.14\nMg\n0.86 0.86 0.86\nFe\n0.35 0.35 0.35\nFe\n0.65 0.65 0.65\nO\n0.06 0.72 0.46\nO\n0.54 0.94 0.28\nO\n0.28 0.54 0.94\nO\n0.72 0.46 0.06\nO\n0.46 0.06 0.72\nO\n0.94 0.28 0.54", + "slices": "Mg Mg Fe Fe O O O O O O 0 4 o - o 0 7 - o o 0 9 - o o 0 8 o o - 0 5 o - o 0 6 o o - 1 7 o o + 1 8 o + o 1 5 o o + 1 4 + o o 1 6 + o o 1 9 o + o 2 9 - o o 2 6 o o - 2 4 o o o 2 5 o - o 2 8 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 8 o + o 3 9 o o o 3 7 o o + 3 4 + o o " + }, + { + "local_env": "I4/mmm\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Ta]O[Ta]([Li])[Li].[Li]\nLi (2d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Ta].[Li][Li].[Li].[Li]", + "composition": "Li3O4Ta", + "cif_symmetrized": "data_Li3TaO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Li3TaO4\n_chemical_formula_sum 'Li6 Ta2 O8'\n_cell_volume 148.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.5 0.25 1.0\n Li Li1 2 0.0 0.0 0.5 1.0\n Ta Ta2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.0 0.22 1.0\n O O4 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li3TaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84\n_cell_length_b 7.85\n_cell_length_c 5.25\n_cell_angle_alpha 28.92\n_cell_angle_beta 56.18\n_cell_angle_gamma 41.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3TaO4\n_chemical_formula_sum 'Li3 Ta1 O4'\n_cell_volume 74.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Li Li2 1 0.75 0.5 0.0 1.0\n Ta Ta7 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.5 1.0\n O O4 1 0.22 1.0 0.56 1.0\n O O5 1 0.0 0.5 0.5 1.0\n O O6 1 0.78 0.0 0.44 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nLi 2 2.9 1 119\nTa 1 2.9 2 119 3 180\nO 3 2.2 2 90 1 -146\nO 5 3.2 3 140 2 -135\nO 2 2.2 5 53 3 180\nO 2 2.1 3 45 7 -99", + "mbid": "mb-log-kvrh-10008", + "atom_sequences": "Li Li Li Ta O O O O", + "atom_sequences_plusplus": "Li Li Li Ta O O O O 5.84 7.85 5.25 28 56 41", + "crystal_text_llm": "5.8 7.9 5.2\n28 56 41\nLi\n0.50 0.00 0.00\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.50\nO\n0.22 1.00 0.56\nO\n0.00 0.50 0.50\nO\n0.78 0.00 0.44", + "slices": "Li Li Li Ta O O O O 0 4 o - o 0 4 o o - 0 5 o - o 0 6 o o - 0 6 + - o 0 7 o o - 1 5 o - o 1 5 o o - 1 7 - + - 1 7 o o o 1 6 o o o 1 4 o o - 2 7 o o o 2 7 o + - 2 5 o o - 2 5 + - o 2 4 o o o 2 6 + o - 3 6 o - o 3 6 o o - 3 4 - o - 3 4 o - o 3 7 - o o 3 5 o - - " + }, + { + "local_env": "P4/mmm\nK (1a) [K]I.[Cl].[Cl].[I].[I].[I]\nCl (1b) Cl[Cs].[K].[K].[Cs].[Cs].[Cs]\nI (1c) [K]I.[K].[K].[K].[Cs].[Cs]\nCs (1d) Cl[Cs].[Cl].[Cl].[Cl].[I].[I]", + "composition": "ClCsIK", + "cif_symmetrized": "data_CsKICl\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural CsKICl\n_chemical_formula_sum 'Cs1 K1 I1 Cl1'\n_cell_volume 187.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.5 0.5 0.5 1.0\n K K1 1 0.0 0.0 0.0 1.0\n I I2 1 0.5 0.5 0.0 1.0\n Cl Cl3 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_CsKICl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsKICl\n_chemical_formula_sum 'Cs1 K1 I1 Cl1'\n_cell_volume 187.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.5 0.5 0.5 1.0\n K K1 1 0.0 0.0 0.0 1.0\n I I2 1 0.5 0.5 0.0 1.0\n Cl Cl3 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Cs\nK 1 5.2\nI 2 3.5 1 47\nCl 1 3.5 2 47 3 -180", + "mbid": "mb-log-kvrh-10012", + "atom_sequences": "Cs K I Cl", + "atom_sequences_plusplus": "Cs K I Cl 4.99 4.99 7.51 90 90 90", + "crystal_text_llm": "5.0 5.0 7.5\n90 90 90\nCs\n0.50 0.50 0.50\nK\n0.00 0.00 0.00\nI\n0.50 0.50 0.00\nCl\n0.00 0.00 0.50", + "slices": "Cs K I Cl 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o " + }, + { + "local_env": "Amm2\nCd (1a) [Bi][Mg][Mg][Cd]12([Mg][Mg][Bi])([Mg][Mg][Mg][Mg]1)[Mg][Mg]2\nMg (1a) [Mg]1=[Mg][Cd][Mg]=[Cd]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nBi (1b) [Mg][Mg][Bi]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg].[Mg][Mg].[Cd].[Cd]\nMg (2d) [Mg][Bi][Mg][Cd]12([Mg][Mg][Bi]([Mg]2)[Mg])[Mg][Mg]1.[Mg][Cd]\nMg (2e) [Cd]1[Mg][Mg]1.[Bi][Mg][Mg][Mg][Mg][Cd]1[Mg][Mg]1.[Mg][Bi]", + "composition": "BiCdMg6", + "cif_symmetrized": "data_Mg6CdBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.42\n_cell_length_b 6.28\n_cell_length_c 11.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdBi\n_chemical_formula_sum 'Mg12 Cd2 Bi2'\n_cell_volume 380.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Cd Cd4 2 0.0 0.0 0.85 1.0\n Bi Bi5 2 0.5 0.0 0.66 1.0\n", + "cif_p1": "data_Mg6CdBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdBi\n_chemical_formula_sum 'Mg6 Cd1 Bi1'\n_cell_volume 190.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.34 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.16 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.15 0.35 0.25 1.0\n Bi Bi7 1 0.34 0.16 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.6\nMg 2 3.2 1 30\nMg 3 3.3 1 61 2 -71\nMg 2 3.3 4 89 3 137\nMg 4 3.2 5 30 2 -90\nCd 1 3.1 3 60 4 -71\nBi 6 3.1 5 60 4 0", + "mbid": "mb-log-kvrh-10013", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Bi 6.42 6.42 5.42 90 90 121", + "crystal_text_llm": "6.4 6.4 5.4\n90 90 121\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.34 0.66 0.75\nMg\n0.84 0.16 0.75\nMg\n0.83 0.67 0.75\nCd\n0.15 0.35 0.25\nBi\n0.34 0.16 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Cd Bi 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 0 7 o + - 0 7 o + o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 4 o + - 2 4 o + o 2 5 o o - 2 5 o o o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "R-3m\nNa (1a) [Na]O[Na].[Na]O[Na].[O][Na].[O][Na].[O][Na].[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al].[Na][Na].[Na].[Al]", + "composition": "AlNaO2", + "cif_symmetrized": "data_NaAlO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 16.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na3 Al3 O6'\n_cell_volume 117.16\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 3 0.0 0.0 0.0 1.0\n Al Al1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 29.91\n_cell_angle_beta 29.91\n_cell_angle_gamma 29.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na1 Al1 O2'\n_cell_volume 39.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.5 0.5 0.5 1.0\n O O0 1 0.77 0.77 0.77 1.0\n O O1 1 0.23 0.23 0.23 1.0\n", + "zmatrix": "Na\nAl 1 8.0\nO 2 4.4 1 180\nO 1 3.7 2 0 3 -90", + "mbid": "mb-log-kvrh-10015", + "atom_sequences": "Na Al O O", + "atom_sequences_plusplus": "Na Al O O 5.62 5.62 5.62 29 29 29", + "crystal_text_llm": "5.6 5.6 5.6\n29 29 29\nNa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.77 0.77 0.77\nO\n0.23 0.23 0.23", + "slices": "Na Al O O 0 3 o - o 0 3 - o o 0 3 o o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o " + }, + { + "local_env": "Pmn2_1\nO (2a) [Co]O[Co].[Na][Na].[Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na][Co]O[Co].[Na][Na].[Na]\nCo (2a) [O][Co]([O])([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nNa (2a) [O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O]\nNa (2a) [O][Na].[O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O][Na].[O].[O].[O]", + "composition": "Co4Na12O12", + "cif_symmetrized": "data_Na3CoO3\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 9.06\n_cell_length_b 9.23\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na12 Co4 O12'\n_cell_volume 377.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 4 0.13 0.37 0.5 1.0\n Na Na1 4 0.13 0.63 0.0 1.0\n Na Na2 4 0.14 0.85 0.5 1.0\n Co Co3 4 0.11 0.11 0.0 1.0\n O O4 4 0.09 0.9 0.0 1.0\n O O5 4 0.11 0.31 0.0 1.0\n O O6 4 0.19 0.61 0.5 1.0\n", + "cif_p1": "data_Na3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.06\n_cell_length_b 9.23\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na12 Co4 O12'\n_cell_volume 377.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.13 0.63 0.0 1.0\n Na Na1 1 0.13 0.37 0.5 1.0\n Na Na2 1 0.14 0.86 0.5 1.0\n Na Na3 1 0.36 0.36 0.0 1.0\n Na Na4 1 0.37 0.87 0.0 1.0\n Na Na5 1 0.37 0.13 0.5 1.0\n Na Na6 1 0.63 0.87 0.5 1.0\n Na Na7 1 0.63 0.13 0.0 1.0\n Na Na8 1 0.64 0.64 0.0 1.0\n Na Na9 1 0.85 0.14 0.5 1.0\n Na Na10 1 0.87 0.63 0.5 1.0\n Na Na11 1 0.87 0.37 0.0 1.0\n Co Co12 1 0.11 0.11 0.0 1.0\n Co Co13 1 0.39 0.61 0.5 1.0\n Co Co14 1 0.61 0.39 0.5 1.0\n Co Co15 1 0.89 0.89 0.0 1.0\n O O16 1 0.09 0.9 0.0 1.0\n O O17 1 0.11 0.31 0.0 1.0\n O O18 1 0.19 0.61 0.5 1.0\n O O19 1 0.31 0.11 0.0 1.0\n O O20 1 0.39 0.81 0.5 1.0\n O O21 1 0.41 0.4 0.5 1.0\n O O22 1 0.59 0.6 0.5 1.0\n O O23 1 0.61 0.19 0.5 1.0\n O O24 1 0.69 0.89 0.0 1.0\n O O25 1 0.81 0.39 0.5 1.0\n O O26 1 0.89 0.69 0.0 1.0\n O O27 1 0.91 0.1 0.0 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 1 3.1 2 89\nNa 2 3.1 1 61 3 -127\nNa 3 3.1 1 61 4 78\nNa 4 3.1 2 61 1 175\nNa 5 3.2 3 88 1 -127\nNa 4 3.2 6 62 2 175\nNa 7 3.1 5 61 4 41\nNa 8 3.1 6 88 4 127\nNa 9 3.1 7 61 10 -32\nNa 10 3.1 8 61 9 -35\nCo 4 3.1 6 63 2 -73\nCo 3 3.1 1 63 7 -37\nCo 14 2.9 10 0 12 125\nCo 9 3.1 7 63 11 -73\nO 3 2.3 5 55 1 -65\nO 13 1.8 4 47 2 55\nO 14 1.8 2 41 1 53\nO 13 1.8 6 44 4 61\nO 14 1.8 7 41 3 0\nO 15 1.9 14 41 4 -50\nO 14 1.9 15 41 9 -50\nO 15 1.8 6 41 10 0\nO 16 1.8 7 44 9 60\nO 15 1.8 11 41 12 53\nO 16 1.8 9 46 11 55\nO 10 2.4 8 55 12 -65", + "mbid": "mb-log-kvrh-10017", + "atom_sequences": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O 9.06 9.23 4.52 90 90 89", + "crystal_text_llm": "9.1 9.2 4.5\n90 90 89\nNa\n0.13 0.63 0.00\nNa\n0.13 0.37 0.50\nNa\n0.14 0.86 0.50\nNa\n0.36 0.36 0.00\nNa\n0.37 0.87 0.00\nNa\n0.37 0.13 0.50\nNa\n0.63 0.87 0.50\nNa\n0.63 0.13 0.00\nNa\n0.64 0.64 0.00\nNa\n0.85 0.14 0.50\nNa\n0.87 0.63 0.50\nNa\n0.87 0.37 0.00\nCo\n0.11 0.11 0.00\nCo\n0.39 0.61 0.50\nCo\n0.61 0.39 0.50\nCo\n0.89 0.89 0.00\nO\n0.09 0.90 0.00\nO\n0.11 0.31 0.00\nO\n0.19 0.61 0.50\nO\n0.31 0.11 0.00\nO\n0.39 0.81 0.50\nO\n0.41 0.40 0.50\nO\n0.59 0.60 0.50\nO\n0.61 0.19 0.50\nO\n0.69 0.89 0.00\nO\n0.81 0.39 0.50\nO\n0.89 0.69 0.00\nO\n0.91 0.10 0.00", + "slices": "Na Na Na Na Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O 0 16 o o o 0 26 - o o 0 18 o o - 0 18 o o o 1 17 o o o 1 17 o o + 1 21 o o o 1 18 o o o 2 16 o o o 2 16 o o + 2 20 o o o 2 18 o o o 3 19 o o o 3 17 o o o 3 21 o o - 3 21 o o o 4 19 o + o 4 16 o o o 4 20 o o - 4 20 o o o 5 19 o o o 5 19 o o + 5 23 o o o 5 21 o o o 6 22 o o o 6 20 o o o 6 24 o o o 6 24 o o + 7 23 o o - 7 23 o o o 7 27 o o o 7 24 o - o 8 22 o o - 8 22 o o o 8 24 o o o 8 26 o o o 9 25 o o o 9 23 o o o 9 27 o o o 9 27 o o + 10 25 o o o 10 22 o o o 10 26 o o o 10 26 o o + 11 25 o o - 11 25 o o o 11 17 + o o 11 27 o o o 12 16 o - o 12 27 - o o 12 17 o o o 12 19 o o o 13 18 o o o 13 22 o o o 13 21 o o o 13 20 o o o 14 23 o o o 14 22 o o o 14 21 o o o 14 25 o o o 15 24 o o o 15 26 o o o 15 16 + o o 15 27 o + o " + }, + { + "local_env": "P6/mmm\nEu (1a) [Si]1=[Si][Si]2[Eu@@]3([Si]1[Si]=[Si]2)[Si]1[Si]=[Si][Si]3[Si]=[Si]1\nSi (2d) [Eu][Si]1[Eu]2[Si@@]34[Si]1([Eu])([Eu])[Si]1[Eu@]23[Eu]41", + "composition": "EuSi2", + "cif_symmetrized": "data_EuSi2\n_symmetry_space_group_name_H-M P6/mmm\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 191\n_chemical_formula_structural EuSi2\n_chemical_formula_sum 'Eu1 Si2'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z'\n 4 '-x+y, -x, -z'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z'\n 8 'x, y, -z'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z'\n 12 '-y, x-y, -z'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Si Si1 2 0.33 0.67 0.5 1.0\n", + "cif_p1": "data_EuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuSi2\n_chemical_formula_sum 'Eu1 Si2'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", + "zmatrix": "Eu\nSi 1 3.2\nSi 2 2.4 1 68", + "mbid": "mb-log-kvrh-10020", + "atom_sequences": "Eu Si Si", + "atom_sequences_plusplus": "Eu Si Si 4.08 4.08 4.23 90 90 120", + "crystal_text_llm": "4.1 4.1 4.2\n90 90 120\nEu\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", + "slices": "Eu Si Si 0 2 - - - 0 2 - - o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 1 - o - 0 1 - o o 0 1 - - - 0 1 - - o 0 1 o o - 0 1 o o o 1 2 o o o 1 2 o - o 1 2 + o o " + }, + { + "local_env": "R-3\nS (6f) [S]S[S]", + "composition": "S6", + "cif_symmetrized": "data_S\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 11.08\n_cell_length_b 11.08\n_cell_length_c 5.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural S\n_chemical_formula_sum S18\n_cell_volume 567.6\n_cell_formula_units_Z 18\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 18 0.04 0.86 0.08 1.0\n", + "cif_p1": "data_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 6.64\n_cell_angle_alpha 113.09\n_cell_angle_beta 113.09\n_cell_angle_gamma 113.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S6\n_cell_volume 189.2\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.23 0.12 0.9 1.0\n S S1 1 0.9 0.23 0.12 1.0\n S S2 1 0.12 0.9 0.23 1.0\n S S3 1 0.77 0.88 0.1 1.0\n S S4 1 0.1 0.77 0.88 1.0\n S S5 1 0.88 0.1 0.77 1.0\n", + "zmatrix": "S\nS 1 8.1\nS 1 8.1 2 60\nS 3 4.7 2 32 1 159\nS 3 4.7 1 32 4 -148\nS 2 4.7 1 32 4 148", + "mbid": "mb-log-kvrh-10025", + "atom_sequences": "S S S S S S", + "atom_sequences_plusplus": "S S S S S S 6.64 6.64 6.64 113 113 113", + "crystal_text_llm": "6.6 6.6 6.6\n113 113 113\nS\n0.23 0.12 0.90\nS\n0.90 0.23 0.12\nS\n0.12 0.90 0.23\nS\n0.77 0.88 0.10\nS\n0.10 0.77 0.88\nS\n0.88 0.10 0.77", + "slices": "S S S S S S 0 5 - o o 0 4 o - o 1 5 o o - 1 3 o - o 2 3 - o o 2 4 o o - " + }, + { + "local_env": "R-3\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nAl (2c) [O][Al]([O])([O])([O])([O])[O]\nO (6f) [Al]O[Al][Al][Al]", + "composition": "Al4O6", + "cif_symmetrized": "data_Al2O3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 13.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al12 O18'\n_cell_volume 276.05\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.0 0.0 0.31 1.0\n Al Al1 3 -0.0 0.0 0.5 1.0\n Al Al2 3 0.0 0.0 0.0 1.0\n O O3 18 0.01 0.31 0.59 1.0\n", + "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 5.32\n_cell_length_c 4.85\n_cell_angle_alpha 117.13\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al4 O6'\n_cell_volume 92.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.31 0.92 0.31 1.0\n Al Al3 1 0.69 0.08 0.69 1.0\n O O4 1 0.28 0.78 0.6 1.0\n O O5 1 0.4 0.22 0.11 1.0\n O O6 1 0.11 0.22 0.72 1.0\n O O7 1 0.89 0.78 0.28 1.0\n O O8 1 0.6 0.78 0.89 1.0\n O O9 1 0.72 0.22 0.4 1.0\n", + "zmatrix": "Al\nAl 1 3.6\nAl 2 3.4 1 73\nAl 2 3.4 1 107 3 -180\nO 3 1.8 2 27 1 112\nO 1 1.9 2 22 5 126\nO 2 1.9 6 83 5 96\nO 2 1.9 5 83 6 96\nO 2 1.9 8 83 5 -84\nO 4 1.8 2 27 6 46", + "mbid": "mb-log-kvrh-10028", + "atom_sequences": "Al Al Al Al O O O O O O", + "atom_sequences_plusplus": "Al Al Al Al O O O O O O 4.85 5.32 4.85 117 60 117", + "crystal_text_llm": "4.8 5.3 4.8\n117 59 117\nAl\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.31 0.92 0.31\nAl\n0.69 0.08 0.69\nO\n0.28 0.78 0.60\nO\n0.40 0.22 0.11\nO\n0.11 0.22 0.72\nO\n0.89 0.78 0.28\nO\n0.60 0.78 0.89\nO\n0.72 0.22 0.40", + "slices": "Al Al Al Al O O O O O O 0 8 - - - 0 7 - - o 0 9 - o o 0 4 o - - 0 6 o o - 0 5 o o o 1 5 o o o 1 6 o o o 1 4 o o o 1 9 o o o 1 7 o o o 1 8 o o o 2 7 - o o 2 5 o + o 2 6 o + o 2 8 o o - 2 4 o o o 2 9 o + o 3 4 o - o 3 9 o o o 3 5 o o + 3 7 o - o 3 8 o - o 3 6 + o o " + }, + { + "local_env": "P6_222\nW (3d) [Si]1[Si][W]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6j) [Si]12[W@@]34[W]562[W]271[Si]1[W]894[Si]3[W@]39[Si]2[Si]5718[Si]63", + "composition": "Si6W3", + "cif_symmetrized": "data_Si2W\n_symmetry_space_group_name_H-M P6_222\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 180\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si6 W3'\n_cell_volume 122.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x-y, x, z+1/3'\n 3 '-y, x-y, z+2/3'\n 4 '-x, -y, z'\n 5 '-x+y, -x, z+1/3'\n 6 'y, -x+y, z+2/3'\n 7 '-y, -x, -z+2/3'\n 8 '-x, -x+y, -z+1/3'\n 9 '-x+y, y, -z'\n 10 'y, x, -z+2/3'\n 11 'x, x-y, -z+1/3'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 6 0.16 0.33 0.5 1.0\n W W1 3 0.0 0.5 0.17 1.0\n", + "cif_p1": "data_Si2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si6 W3'\n_cell_volume 122.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.84 0.83 1.0\n Si Si1 1 0.33 0.16 0.17 1.0\n Si Si2 1 0.84 0.67 0.5 1.0\n Si Si3 1 0.84 0.16 0.83 1.0\n Si Si4 1 0.67 0.84 0.17 1.0\n Si Si5 1 0.16 0.33 0.5 1.0\n W W6 1 0.5 0.0 0.5 1.0\n W W7 1 0.0 0.5 0.17 1.0\n W W8 1 0.5 0.5 0.83 1.0\n", + "zmatrix": "Si\nSi 1 5.7\nSi 2 3.2 1 47\nSi 3 3.2 2 102 1 94\nSi 3 2.6 2 54 1 -87\nSi 2 2.6 3 54 5 -102\nW 4 2.6 2 15 6 108\nW 6 2.6 2 62 5 64\nW 3 2.6 6 59 4 -47", + "mbid": "mb-log-kvrh-10037", + "atom_sequences": "Si Si Si Si Si Si W W W", + "atom_sequences_plusplus": "Si Si Si Si Si Si W W W 4.62 4.62 6.65 90 90 120", + "crystal_text_llm": "4.6 4.6 6.7\n90 90 120\nSi\n0.16 0.84 0.83\nSi\n0.33 0.16 0.17\nSi\n0.84 0.67 0.50\nSi\n0.84 0.16 0.83\nSi\n0.67 0.84 0.17\nSi\n0.16 0.33 0.50\nW\n0.50 0.00 0.50\nW\n0.00 0.50 0.17\nW\n0.50 0.50 0.83", + "slices": "Si Si Si Si Si Si W W W 0 2 - o o 0 8 - o o 0 8 o o o 0 8 o + o 0 3 - + o 0 3 - o o 0 3 o + o 0 7 o o + 0 6 o + o 0 1 o + + 1 4 - - o 1 4 o - o 1 4 o o o 1 5 o o o 1 7 o o o 1 7 o - o 1 7 + o o 1 6 o o o 1 8 o o - 2 8 o o o 2 5 o o o 2 5 + o o 2 5 + + o 2 4 o o o 2 6 o + o 2 6 o o o 2 6 + + o 2 7 + o o 3 6 o o o 3 8 o - o 3 8 o o o 3 8 + o o 3 7 + o + 3 4 o - + 3 5 + o o 4 8 o o - 4 7 o o o 4 7 + + o 4 7 + o o 4 6 o + o 5 6 - o o 5 6 o o o 5 6 o + o 5 7 o o o 5 8 o o o " + }, + { + "local_env": "I-4m2\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) O1[Ti]O[Sn]O[Ti]1\nO (2f) [Sn]O[Ti]1O[Sn]O1", + "composition": "O4SnTi", + "cif_symmetrized": "data_TiSnO4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 10.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural TiSnO4\n_chemical_formula_sum 'Ti2 Sn2 O8'\n_cell_volume 156.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 2 0.0 0.5 0.25 1.0\n Sn Sn1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.21 1.0\n O O3 4 0.0 0.5 0.06 1.0\n", + "cif_p1": "data_TiSnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 141.21\n_cell_angle_beta 141.21\n_cell_angle_gamma 56.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnO4\n_chemical_formula_sum 'Ti1 Sn1 O4'\n_cell_volume 78.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n O O2 1 0.56 0.06 0.5 1.0\n O O3 1 0.21 0.21 0.0 1.0\n O O4 1 0.94 0.44 0.5 1.0\n O O5 1 0.79 0.79 0.0 1.0\n", + "zmatrix": "Ti\nSn 1 3.2\nO 1 2.0 2 37\nO 1 2.0 2 40 3 -180\nO 1 2.0 4 103 3 -180\nO 5 4.1 1 152 4 0", + "mbid": "mb-log-kvrh-10038", + "atom_sequences": "Ti Sn O O O O", + "atom_sequences_plusplus": "Ti Sn O O O O 5.86 5.86 5.86 141 141 56", + "crystal_text_llm": "5.9 5.9 5.9\n141 141 56\nTi\n0.75 0.25 0.50\nSn\n0.00 0.00 0.00\nO\n0.56 0.06 0.50\nO\n0.21 0.21 0.00\nO\n0.94 0.44 0.50\nO\n0.79 0.79 0.00", + "slices": "Ti Sn O O O O 0 3 o o o 0 3 + o + 0 2 o o o 0 5 o o + 0 5 o - o 0 4 o o o 1 5 - - o 1 2 - o - 1 2 o o o 1 4 - o o 1 4 - - - 1 3 o o o " + }, + { + "local_env": "P1\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nC (1a) [O]C(=O)[O]\nC (1a) [O]C(=O)[O]\nBa (1a) [O][Ba][O].[O].[O].[O].[O]\nBa (1a) [O][Ba][O].[O].[O].[O].[O]", + "composition": "C2Ba2O6", + "cif_symmetrized": "data_BaCO3\n_symmetry_space_group_name_H-M Pnn2\n_cell_length_a 4.49\n_cell_length_b 7.06\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 34\n_chemical_formula_structural BaCO3\n_chemical_formula_sum 'Ba2 C2 O6'\n_cell_volume 173.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x+1/2, y+1/2, z+1/2'\n 4 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 2 0.0 0.0 0.51 1.0\n C C1 2 0.0 0.5 0.5 1.0\n O O2 4 0.14 0.63 0.37 1.0\n O O3 2 0.0 0.5 0.74 1.0\n", + "cif_p1": "data_BaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 9.97\n_cell_length_c 8.88\n_cell_angle_alpha 26.73\n_cell_angle_beta 52.64\n_cell_angle_gamma 57.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCO3\n_chemical_formula_sum 'Ba2 C2 O6'\n_cell_volume 173.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.51 1.0 0.5 1.0\n Ba Ba1 1 0.51 0.5 0.51 1.0\n C C2 1 0.0 0.0 1.0 1.0\n C C3 1 1.0 0.5 0.0 1.0\n O O4 1 0.24 1.0 0.0 1.0\n O O5 1 0.0 0.36 0.01 1.0\n O O6 1 0.24 0.5 0.99 1.0\n O O7 1 0.01 0.14 0.72 1.0\n O O8 1 0.75 0.64 1.0 1.0\n O O9 1 0.75 0.87 0.27 1.0\n", + "zmatrix": "Ba\nBa 1 5.0\nC 2 3.6 1 136\nC 2 3.6 3 89 1 -178\nO 2 2.7 4 89 3 -95\nO 3 5.8 4 70 5 98\nO 1 2.7 2 46 5 117\nO 3 1.3 2 96 5 46\nO 1 2.7 7 86 2 -126\nO 2 2.8 1 26 7 -157", + "mbid": "mb-log-kvrh-10050", + "atom_sequences": "Ba Ba C C O O O O O O", + "atom_sequences_plusplus": "Ba Ba C C O O O O O O 5.47 9.97 8.88 26 52 57", + "crystal_text_llm": "5.5 10.0 8.9\n26 52 57\nBa\n0.51 1.00 0.50\nBa\n0.51 0.50 0.51\nC\n0.00 0.00 1.00\nC\n1.00 0.50 0.00\nO\n0.24 1.00 0.00\nO\n0.00 0.36 0.01\nO\n0.24 0.50 0.99\nO\n0.01 0.14 0.72\nO\n0.75 0.64 1.00\nO\n0.75 0.87 0.27", + "slices": "Ba Ba C C O O O O O O 0 6 o o o 0 6 o + - 0 7 o + o 0 9 o o o 0 8 o o o 0 5 + + o 1 4 o - + 1 4 o o o 1 5 o o + 1 7 + o o 1 8 o o - 1 9 o o o 2 9 - - + 2 4 o - + 2 7 o o o 3 8 o o - 3 5 + o o 3 6 + o - " + }, + { + "local_env": "P6_3/mcm\nC (2a) [O]C(=O)[O]\nLi (4d) [Li][O].[O].[O].[O].[O].[O]\nO (6g) [C]=O", + "composition": "C2Li4O6", + "cif_symmetrized": "data_Li2CO3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 100.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.33 0.67 0.0 1.0\n C C1 2 0.0 0.0 0.25 1.0\n O O2 6 0.0 0.28 0.25 1.0\n", + "cif_p1": "data_Li2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 100.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.0 1.0\n Li Li1 1 0.67 0.33 0.0 1.0\n Li Li2 1 0.33 0.67 0.5 1.0\n Li Li3 1 0.67 0.33 0.5 1.0\n C C4 1 0.0 0.0 0.25 1.0\n C C5 1 0.0 0.0 0.75 1.0\n O O6 1 0.72 0.0 0.75 1.0\n O O7 1 0.28 0.0 0.25 1.0\n O O8 1 0.0 0.72 0.75 1.0\n O O9 1 0.0 0.28 0.25 1.0\n O O10 1 0.28 0.28 0.75 1.0\n O O11 1 0.72 0.72 0.25 1.0\n", + "zmatrix": "Li\nLi 1 2.7\nLi 1 2.7 2 90\nLi 3 2.7 2 45 1 180\nC 1 3.0 3 63 2 60\nC 5 2.7 3 63 4 76\nO 4 2.2 6 79 5 -128\nO 5 1.3 2 39 4 -52\nO 3 2.2 6 79 5 128\nO 5 1.3 1 39 3 52\nO 6 1.3 3 39 4 52\nO 4 2.2 2 51 3 -37", + "mbid": "mb-log-kvrh-10051", + "atom_sequences": "Li Li Li Li C C O O O O O O", + "atom_sequences_plusplus": "Li Li Li Li C C O O O O O O 4.65 4.65 5.38 90 90 120", + "crystal_text_llm": "4.7 4.7 5.4\n90 90 120\nLi\n0.33 0.67 0.00\nLi\n0.67 0.33 0.00\nLi\n0.33 0.67 0.50\nLi\n0.67 0.33 0.50\nC\n0.00 0.00 0.25\nC\n0.00 0.00 0.75\nO\n0.72 0.00 0.75\nO\n0.28 0.00 0.25\nO\n0.00 0.72 0.75\nO\n0.00 0.28 0.25\nO\n0.28 0.28 0.75\nO\n0.72 0.72 0.25", + "slices": "Li Li Li Li C C O O O O O O 0 9 o o o 0 8 o o - 0 7 o + o 0 10 o o - 0 6 o + - 0 11 o o o 1 10 o o - 1 7 o o o 1 11 o o o 1 6 o o - 1 9 + o o 1 8 + o - 2 9 o o o 2 7 o + o 2 8 o o o 2 10 o o o 2 11 o o o 2 6 o + o 3 7 o o o 3 10 o o o 3 11 o o o 3 9 + o o 3 6 o o o 3 8 + o o 4 11 - - o 4 9 o o o 4 7 o o o 5 6 - o o 5 8 o - o 5 10 o o o " + }, + { + "local_env": "P4_12_12\nO (4a) [Fe]O[Fe].[Fe]\nFe (4a) [O][Fe](F)(F)(F)([O])[O]\nF (4a) [O][Fe](F)(F)[O].F[Fe]F.F[Fe]", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M P4_12_12\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 6.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 92\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z+1/4'\n 3 '-x, -y, z+1/2'\n 4 'y+1/2, -x+1/2, z+3/4'\n 5 'x+1/2, -y+1/2, -z+3/4'\n 6 '-y, -x, -z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/4'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.03 0.03 0.0 1.0\n O O1 4 0.18 0.82 0.25 1.0\n F F2 4 0.21 0.79 0.75 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.03 0.03 1.0\n Fe Fe1 1 0.25 0.47 0.53 1.0\n Fe Fe2 1 0.5 0.97 0.97 1.0\n Fe Fe3 1 0.75 0.53 0.47 1.0\n O O4 1 0.25 0.18 0.82 1.0\n O O5 1 0.5 0.68 0.68 1.0\n O O6 1 0.75 0.82 0.18 1.0\n O O7 1 0.0 0.32 0.32 1.0\n F F8 1 0.25 0.79 0.21 1.0\n F F9 1 0.5 0.29 0.29 1.0\n F F10 1 0.75 0.21 0.79 1.0\n F F11 1 0.0 0.71 0.71 1.0\n", + "zmatrix": "Fe\nFe 1 3.5\nFe 2 3.5 1 173\nFe 2 3.1 3 64 1 82\nO 2 1.9 4 99 1 98\nO 3 1.9 4 26 2 0\nO 4 1.9 6 97 2 95\nO 1 1.9 2 26 5 98\nF 2 2.2 8 83 6 0\nF 4 2.1 2 42 6 -180\nF 4 2.2 6 83 10 -85\nF 2 2.1 8 80 9 85", + "mbid": "mb-log-kvrh-10065", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 6.12 4.76 4.76 90 90 90", + "crystal_text_llm": "6.1 4.8 4.8\n90 90 90\nFe\n0.00 0.03 0.03\nFe\n0.25 0.47 0.53\nFe\n0.50 0.97 0.97\nFe\n0.75 0.53 0.47\nO\n0.25 0.18 0.82\nO\n0.50 0.68 0.68\nO\n0.75 0.82 0.18\nO\n0.00 0.32 0.32\nF\n0.25 0.79 0.21\nF\n0.50 0.29 0.29\nF\n0.75 0.21 0.79\nF\n0.00 0.71 0.71", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 6 - - o 0 10 - o - 0 11 o - - 0 8 o - o 0 4 o o - 0 7 o o o 1 7 o o o 1 11 o o o 1 9 o o o 1 4 o o o 1 8 o o o 1 5 o o o 2 8 o o + 2 4 o + o 2 5 o o o 2 6 o o + 2 10 o + o 2 9 o + + 3 9 o o o 3 5 o o o 3 7 + o o 3 10 o o o 3 6 o o o 3 11 + o o " + }, + { + "local_env": "Pm-3m\nMg (1a) [Mg]1[Th]234[Th]561[Th@]14[Th@]47[Th@@]83[Th@@]32[Th@@]25[Th@]56[Th@@]17[Th@]15[Th@]32[Th@@]481\nTh (3c) [Th]1[Th][Th]2[Th]1[Th]12[Th]234[Th]51([Mg]3)[Mg][Th@]15[Th@@]4([Mg]2)[Mg]1", + "composition": "MgTh3", + "cif_symmetrized": "data_Th3Mg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Th3Mg\n_chemical_formula_sum 'Th3 Mg1'\n_cell_volume 122.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 3 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Th3Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th3Mg\n_chemical_formula_sum 'Th3 Mg1'\n_cell_volume 122.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.5 0.5 0.0 1.0\n Th Th1 1 0.5 0.0 0.5 1.0\n Th Th2 1 0.0 0.5 0.5 1.0\n Mg Mg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Th\nTh 1 3.5\nTh 1 3.5 2 60\nMg 1 3.5 2 60 3 -71", + "mbid": "mb-log-kvrh-10071", + "atom_sequences": "Th Th Th Mg", + "atom_sequences_plusplus": "Th Th Th Mg 4.96 4.96 4.96 90 90 90", + "crystal_text_llm": "5.0 5.0 5.0\n90 90 90\nTh\n0.50 0.50 0.00\nTh\n0.50 0.00 0.50\nTh\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00", + "slices": "Th Th Th Mg 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "I4/m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nO (1b) [Na][Fe](O[Fe]([Na])[Na])[Na]\nO (4h) [Na]O[Fe].[Na].[Na].[Na]\nNa (4h) [O][Na].[O].[O].[O].[O].[O]", + "composition": "FeNa4O5", + "cif_symmetrized": "data_Na4FeO5\n_symmetry_space_group_name_H-M I4/m\n_cell_length_a 7.42\n_cell_length_b 7.42\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 87\n_chemical_formula_structural Na4FeO5\n_chemical_formula_sum 'Na8 Fe2 O10'\n_cell_volume 251.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-y+1/2, x+1/2, z+1/2'\n 12 'y+1/2, -x+1/2, -z+1/2'\n 13 '-x+1/2, -y+1/2, z+1/2'\n 14 'x+1/2, y+1/2, -z+1/2'\n 15 'y+1/2, -x+1/2, z+1/2'\n 16 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.1 0.71 0.5 1.0\n Fe Fe1 2 0.0 0.0 0.0 1.0\n O O2 8 0.07 0.76 0.0 1.0\n O O3 2 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_Na4FeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 99.17\n_cell_angle_beta 113.53\n_cell_angle_gamma 66.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4FeO5\n_chemical_formula_sum 'Na4 Fe1 O5'\n_cell_volume 125.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6 0.19 0.39 1.0\n Na Na1 1 0.79 0.61 0.19 1.0\n Na Na2 1 0.21 0.39 0.81 1.0\n Na Na3 1 0.4 0.81 0.61 1.0\n Fe Fe4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.0 0.0 1.0\n O O6 1 0.07 0.17 0.31 1.0\n O O7 1 0.24 0.69 0.17 1.0\n O O8 1 0.76 0.31 0.83 1.0\n O O9 1 0.93 0.83 0.69 1.0\n", + "zmatrix": "Na\nNa 1 3.3\nNa 1 3.3 2 118\nNa 3 3.3 2 31 1 -180\nFe 1 3.2 3 92 2 -125\nO 5 2.3 1 45 2 56\nO 5 1.9 1 45 3 4\nO 2 2.3 4 45 1 71\nO 3 2.3 1 45 4 -71\nO 4 2.3 2 58 9 89", + "mbid": "mb-log-kvrh-10072", + "atom_sequences": "Na Na Na Na Fe O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Fe O O O O O 4.57 5.72 5.72 99 113 66", + "crystal_text_llm": "4.6 5.7 5.7\n99 113 66\nNa\n0.60 0.19 0.39\nNa\n0.79 0.61 0.19\nNa\n0.21 0.39 0.81\nNa\n0.40 0.81 0.61\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.07 0.17 0.31\nO\n0.24 0.69 0.17\nO\n0.76 0.31 0.83\nO\n0.93 0.83 0.69", + "slices": "Na Na Na Na Fe O O O O O 0 5 o o o 0 6 o o o 0 6 + o o 0 9 o - o 0 8 o o o 1 8 o o - 1 5 o + o 1 7 o o o 1 7 + o o 1 6 + o o 2 8 - o o 2 8 o o o 2 9 - o o 2 5 o o + 2 7 o o + 3 7 o o o 3 6 o + o 3 9 - o o 3 9 o o o 3 5 o + + 4 9 - - - 4 8 - o - 4 7 o - o 4 6 o o o 4 5 o o o 4 5 - o o " + }, + { + "local_env": "Pmc2_1\nW (2a) [O][W](Br)(Br)([O])([O])[O]\nO (2a) [W]O[W]\nO (2a) [W]O[W]\nBr (4c) [O][W](Br)([O])([O])[O]", + "composition": "Br4O4W2", + "cif_symmetrized": "data_W(BrO)2\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 8.82\n_cell_length_b 3.87\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 2 0.0 0.03 0.97 1.0\n Br Br1 4 0.28 0.0 0.46 1.0\n O O2 2 0.0 0.0 0.22 1.0\n O O3 2 0.0 0.49 0.47 1.0\n", + "cif_p1": "data_W(BrO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.71\n_cell_length_b 3.87\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.03 0.97 0.0 1.0\n W W1 1 0.53 0.03 0.0 1.0\n Br Br2 1 0.04 0.0 0.28 1.0\n Br Br3 1 0.04 0.0 0.72 1.0\n Br Br4 1 0.54 1.0 0.28 1.0\n Br Br5 1 0.54 1.0 0.72 1.0\n O O6 1 0.03 0.49 0.0 1.0\n O O7 1 0.28 0.0 0.0 1.0\n O O8 1 0.53 0.51 0.0 1.0\n O O9 1 0.78 1.0 0.0 1.0\n", + "zmatrix": "W\nW 1 5.3\nBr 2 4.5 1 54\nBr 3 3.8 2 124 1 -119\nBr 2 4.5 1 56 3 -95\nBr 5 3.8 4 55 3 180\nO 1 1.9 3 34 2 62\nO 2 1.9 7 28 3 56\nO 2 1.9 8 94 5 -34\nO 9 2.7 5 64 2 -129", + "mbid": "mb-log-kvrh-10073", + "atom_sequences": "W W Br Br Br Br O O O O", + "atom_sequences_plusplus": "W W Br Br Br Br O O O O 7.71 3.87 8.82 90 90 90", + "crystal_text_llm": "7.7 3.9 8.8\n90 90 90\nW\n0.03 0.97 0.00\nW\n0.53 0.03 0.00\nBr\n0.04 0.00 0.28\nBr\n0.04 0.00 0.72\nBr\n0.54 1.00 0.28\nBr\n0.54 1.00 0.72\nO\n0.03 0.49 0.00\nO\n0.28 0.00 0.00\nO\n0.53 0.51 0.00\nO\n0.78 1.00 0.00", + "slices": "Br Br O O W 0 2 o - o 0 2 o o o 0 4 o - o 0 3 - o o 0 3 o o o 1 2 o - + 1 2 o o + 1 4 o - + 1 3 - o + 1 3 o o + 2 4 o - o 2 4 o o o 3 4 o - o 3 4 + - o " + }, + { + "local_env": "P1\nV (1a) [O][V](F)(F)([O])([O])[O]\nV (1a) [O][V](F)(F)([O])([O])[O]\nV (1a) [O][V](F)(F)([O])([O])[O]\nF (1a) [O][V](O[V]=O)F.[O][V](F)F\nF (1a) [O][V]O[V]F.F[V]\nO (1a) [V]O[V].F[V]\nO (1a) [V]O[V].[V]\nO (1a) [V]O[V].[V]\nO (1a) [V][V]O[V]", + "composition": "F2O4V3", + "cif_symmetrized": "data_V3(O2F)2\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.09\n_cell_length_b 5.12\n_cell_length_c 5.58\n_cell_angle_alpha 92.04\n_cell_angle_beta 116.33\n_cell_angle_gamma 118.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3(O2F)2\n_chemical_formula_sum 'V3 O4 F2'\n_cell_volume 108.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.29 0.63 0.94 1.0\n V V1 1 0.65 0.33 0.01 1.0\n V V2 1 0.7 0.83 0.57 1.0\n O O3 1 0.2 0.92 0.8 1.0\n O O4 1 0.51 0.58 0.76 1.0\n O O5 1 0.54 0.51 0.23 1.0\n O O6 1 0.85 0.25 0.79 1.0\n F F7 1 0.17 0.71 0.25 1.0\n F F8 1 0.78 0.07 0.26 1.0\n", + "cif_p1": "data_V3(O2F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.58\n_cell_length_c 5.09\n_cell_angle_alpha 91.84\n_cell_angle_beta 61.49\n_cell_angle_gamma 63.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3(O2F)2\n_chemical_formula_sum 'V3 O4 F2'\n_cell_volume 108.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.31 0.06 0.35 1.0\n V V1 1 0.73 0.43 0.14 1.0\n V V2 1 0.68 0.99 0.64 1.0\n O O3 1 0.54 0.21 0.07 1.0\n O O4 1 0.18 0.24 0.75 1.0\n O O5 1 0.88 0.2 0.4 1.0\n O O6 1 0.72 0.77 0.31 1.0\n F F7 1 0.19 0.74 0.52 1.0\n F F8 1 0.53 0.75 0.93 1.0\n", + "zmatrix": "V\nV 1 3.5\nV 2 3.8 1 130\nO 1 1.9 2 28 3 156\nO 1 1.9 4 106 2 17\nO 2 2.1 4 92 5 45\nO 3 1.9 2 15 6 157\nF 2 2.2 7 73 4 -12\nF 3 2.1 7 89 6 -27", + "mbid": "mb-log-kvrh-10080", + "atom_sequences": "V V V O O O O F F", + "atom_sequences_plusplus": "V V V O O O O F F 5.12 5.58 5.09 91 61 63", + "crystal_text_llm": "5.1 5.6 5.1\n91 61 63\nV\n0.31 0.06 0.35\nV\n0.73 0.43 0.14\nV\n0.68 0.99 0.64\nO\n0.54 0.21 0.07\nO\n0.18 0.24 0.75\nO\n0.88 0.20 0.40\nO\n0.72 0.77 0.31\nF\n0.19 0.74 0.52\nF\n0.53 0.75 0.93", + "slices": "V V V O O O O F F 0 7 o - o 0 5 - o o 0 4 o o o 0 8 o - - 0 6 o - o 0 3 o o o 1 3 o o o 1 5 o o o 1 7 o o o 1 4 + o - 1 8 o o - 1 6 o o o 2 6 o o o 2 8 o o o 2 4 o + o 2 3 o + + 2 7 + o o 2 5 o + o 6 7 o o o 6 8 o o - " + }, + { + "local_env": "Pm-3m\nHg (1a) [Ti@]123[Ti@]45[Ti@@]63[Ti]378[Ti@]92[Ti@]21[Ti@]14[Ti]4%105[Ti]567[Hg]6784[Ti]421[Ti]396[Ti]%10574\nTi (3c) [Hg@]123[Ti@]45[Ti@@]63[Hg]378[Ti@]92[Ti@@]21[Hg@]15[Ti]5%104[Ti]467[Hg]675[Ti]521[Ti]396[Ti]8%10475", + "composition": "HgTi3", + "cif_symmetrized": "data_Ti3Hg\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3Hg\n_chemical_formula_sum 'Ti3 Hg1'\n_cell_volume 70.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Hg\n_chemical_formula_sum 'Ti3 Hg1'\n_cell_volume 70.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.0 0.5 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 1 2.9 2 60\nHg 1 2.9 2 60 3 -71", + "mbid": "mb-log-kvrh-10096", + "atom_sequences": "Ti Ti Ti Hg", + "atom_sequences_plusplus": "Ti Ti Ti Hg 4.14 4.14 4.14 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nTi\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Hg 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (3c) [Ru]O[Ru]", + "composition": "BaO3Ru", + "cif_symmetrized": "data_BaRuO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaRuO3\n_chemical_formula_sum 'Ba1 Ru1 O3'\n_cell_volume 67.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRuO3\n_chemical_formula_sum 'Ba1 Ru1 O3'\n_cell_volume 67.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ba\nRu 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", + "mbid": "mb-log-kvrh-10100", + "atom_sequences": "Ba Ru O O O", + "atom_sequences_plusplus": "Ba Ru O O O 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Ba Ru O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "P3m1\nS (1a) [In][S]([In])[In]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nS (1a) [Zn]S([In])([In])[In]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nIn (1b) [S][In]([S])[S].[S]\nZn (1b) [S][Zn]([S])([S])[S]\nS (1b) [Zn]S([In])([In])[In]\nS (1b) [Zn]S([In])([Zn])[Zn]\nS (1b) [Zn][S]([Zn])[Zn]\nIn (1c) [S][In]([S])[S].[S].[S].[S]", + "composition": "In2S6Zn3", + "cif_symmetrized": "data_Zn3(InS3)2\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 18.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural Zn3(InS3)2\n_chemical_formula_sum 'Zn3 In2 S6'\n_cell_volume 248.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.22 1.0\n Zn Zn1 1 0.0 0.0 0.8 1.0\n Zn Zn2 1 0.33 0.67 0.63 1.0\n In In3 1 0.33 0.67 0.05 1.0\n In In4 1 0.67 0.33 0.42 1.0\n S S5 1 0.0 0.0 0.34 1.0\n S S6 1 0.0 0.0 0.66 1.0\n S S7 1 0.0 0.0 0.99 1.0\n S S8 1 0.33 0.67 0.18 1.0\n S S9 1 0.33 0.67 0.49 1.0\n S S10 1 0.33 0.67 0.83 1.0\n", + "cif_p1": "data_Zn3(InS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 18.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3(InS3)2\n_chemical_formula_sum 'Zn3 In2 S6'\n_cell_volume 248.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.8 1.0\n Zn Zn1 1 0.33 0.67 0.63 1.0\n Zn Zn2 1 0.0 0.0 0.22 1.0\n In In3 1 0.67 0.33 0.42 1.0\n In In4 1 0.33 0.67 0.05 1.0\n S S5 1 0.33 0.67 0.83 1.0\n S S6 1 0.0 0.0 0.66 1.0\n S S7 1 0.33 0.67 0.18 1.0\n S S8 1 0.0 0.0 0.34 1.0\n S S9 1 0.0 0.0 0.99 1.0\n S S10 1 0.33 0.67 0.49 1.0\n", + "zmatrix": "Zn\nZn 1 3.9\nZn 2 7.9 1 128\nIn 3 4.3 2 27 1 -91\nIn 3 4.0 4 124 2 111\nS 1 2.4 2 72 4 148\nS 2 2.3 1 39 6 180\nS 3 2.4 5 36 4 33\nS 3 2.2 4 31 8 -125\nS 1 3.7 6 73 7 -180\nS 2 2.5 4 30 9 -49", + "mbid": "mb-log-kvrh-10102", + "atom_sequences": "Zn Zn Zn In In S S S S S S", + "atom_sequences_plusplus": "Zn Zn Zn In In S S S S S S 3.91 3.91 18.78 90 90 120", + "crystal_text_llm": "3.9 3.9 18.8\n90 90 120\nZn\n0.00 0.00 0.80\nZn\n0.33 0.67 0.63\nZn\n0.00 0.00 0.22\nIn\n0.67 0.33 0.42\nIn\n0.33 0.67 0.05\nS\n0.33 0.67 0.83\nS\n0.00 0.00 0.66\nS\n0.33 0.67 0.18\nS\n0.00 0.00 0.34\nS\n0.00 0.00 0.99\nS\n0.33 0.67 0.49", + "slices": "Zn Zn Zn In In S S S S S S 0 5 - - o 0 5 o - o 0 5 o o o 0 6 o o o 1 6 o + o 1 6 o o o 1 6 + + o 1 10 o o o 2 7 - - o 2 7 o - o 2 7 o o o 2 8 o o o 3 8 o o o 3 8 + o o 3 8 + + o 3 10 o o o 3 10 o - o 3 10 + o o 4 9 o + - 4 9 o o - 4 9 + + - 4 7 o o o " + }, + { + "local_env": "P1\nF (1a) F[Bi](F)F.F[Bi].[F].[F].[F].[Bi]\nF (1a) F[Bi](F)F.F[Bi]F.F[Bi].[F].[F]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[Bi]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[F].[F]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[F].[F].[Bi]\nF (1a) F[Bi](F)F.F[K].[F].[K]\nF (1a) F[Bi](F)F.F[K].[F].[K].[K]\nBi (1a) F[Bi](F)F.[F].[F].[F].[F]\nBi (1a) F[Bi](F)F.[F].[F].[F].[F].[F]\nK (1a) F[K].[F].[F].[F].[F].[F].[F].[F]", + "composition": "Bi2F7K", + "cif_symmetrized": "data_KBi2F7\n_symmetry_space_group_name_H-M P1\n_cell_length_a 3.98\n_cell_length_b 4.33\n_cell_length_c 10.78\n_cell_angle_alpha 88.65\n_cell_angle_beta 87.25\n_cell_angle_gamma 63.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBi2F7\n_chemical_formula_sum 'K1 Bi2 F7'\n_cell_volume 165.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.73 0.66 0.67 1.0\n Bi Bi1 1 0.37 0.2 0.34 1.0\n Bi Bi2 1 0.95 0.1 0.98 1.0\n F F3 1 0.05 0.0 0.78 1.0\n F F4 1 0.05 0.97 0.26 1.0\n F F5 1 0.13 0.07 0.51 1.0\n F F6 1 0.38 0.32 0.89 1.0\n F F7 1 0.4 0.28 0.13 1.0\n F F8 1 0.69 0.69 0.98 1.0\n F F9 1 0.73 0.61 0.36 1.0\n", + "cif_p1": "data_KBi2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 4.35\n_cell_length_c 12.69\n_cell_angle_alpha 61.86\n_cell_angle_beta 64.37\n_cell_angle_gamma 62.33\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBi2F7\n_chemical_formula_sum 'K1 Bi2 F7'\n_cell_volume 165.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.06 0.01 0.33 1.0\n Bi Bi1 1 0.03 0.88 0.02 1.0\n Bi Bi2 1 0.91 0.14 0.66 1.0\n F F3 1 0.6 0.57 0.11 1.0\n F F4 1 0.83 0.77 0.22 1.0\n F F5 1 0.28 0.29 0.74 1.0\n F F6 1 0.71 0.45 0.49 1.0\n F F7 1 0.7 0.75 0.64 1.0\n F F8 1 0.36 0.3 0.02 1.0\n F F9 1 0.81 0.85 0.87 1.0\n", + "zmatrix": "K\nBi 1 3.9\nBi 1 6.8 2 108\nF 2 2.5 1 59 3 38\nF 4 2.6 2 131 1 -108\nF 3 2.2 5 95 1 -57\nF 3 2.3 5 14 6 7\nF 3 2.3 6 75 7 77\nF 2 2.3 4 68 1 -66\nF 8 3.4 3 111 6 96", + "mbid": "mb-log-kvrh-10105", + "atom_sequences": "K Bi Bi F F F F F F F", + "atom_sequences_plusplus": "K Bi Bi F F F F F F F 3.98 4.35 12.69 61 64 62", + "crystal_text_llm": "4.0 4.4 12.7\n61 64 62\nK\n0.06 0.01 0.33\nBi\n0.03 0.88 0.02\nBi\n0.91 0.14 0.66\nF\n0.60 0.57 0.11\nF\n0.83 0.77 0.22\nF\n0.28 0.29 0.74\nF\n0.71 0.45 0.49\nF\n0.70 0.75 0.64\nF\n0.36 0.30 0.02\nF\n0.81 0.85 0.87", + "slices": "K Bi Bi F F F F F F F 0 4 - - o 0 4 o - o 0 4 - o o 0 6 - - o 0 6 - o o 0 6 o - o 0 3 - o o 1 3 - o o 1 3 o o o 1 9 - o - 1 9 o o - 1 4 - o o 1 8 - + o 1 8 o o o 1 8 o + o 2 7 o - o 2 7 o o o 2 7 + - o 2 9 o - o 2 6 o o o 2 5 o o o 2 5 + o o 3 8 o o o 3 8 + o o 3 8 o + o 3 4 o - o 3 4 - o o 3 4 o o o 3 9 o o - 4 6 o o o 5 9 - - o 5 9 - o o 5 9 o - o 5 7 - o o 5 7 o - o 5 7 o o o 5 6 o o o 6 7 o - o 6 7 o o o 8 9 - o - 8 9 o - - " + }, + { + "local_env": "Pm-3m\nK (1a) [K]I.[K]I.[K]I.[K]I.[K]I.[K]I.[K].[I].[I]\nI (1b) [K]I.[K]I.[K]I.[K]I.[K]I.[K]I.[K].[K].[I]", + "composition": "IK", + "cif_symmetrized": "data_KI\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KI\n_chemical_formula_sum 'K1 I1'\n_cell_volume 82.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KI\n_chemical_formula_sum 'K1 I1'\n_cell_volume 82.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nI 1 3.8", + "mbid": "mb-log-kvrh-10111", + "atom_sequences": "K I", + "atom_sequences_plusplus": "K I 4.35 4.35 4.35 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nK\n0.00 0.00 0.00\nI\n0.50 0.50 0.50", + "slices": "K I 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/nmm\nSb (2a) [Sb]1[Hf][Sb]2[Hf][Sb]3[Sb]2[Sb]([Hf]1)[Hf]3\nSb (2c) [Hf][Sb][Hf]12([Sb][Hf])[Sb][Hf][Sb]2[Hf][Sb]1\nHf (2c) [Sb][Hf]123([Sb])[Sb]4[Sb]2[Sb]1[Sb]34.[Sb].[Sb].[Sb]", + "composition": "Hf2Sb4", + "cif_symmetrized": "data_HfSb2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf2 Sb4'\n_cell_volume 147.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.0 0.5 0.73 1.0\n Sb Sb1 2 0.0 0.0 0.0 1.0\n Sb Sb2 2 0.0 0.5 0.38 1.0\n", + "cif_p1": "data_HfSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf2 Sb4'\n_cell_volume 147.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.75 0.73 1.0\n Hf Hf1 1 0.25 0.25 0.27 1.0\n Sb Sb2 1 0.75 0.75 0.38 1.0\n Sb Sb3 1 0.25 0.25 0.62 1.0\n Sb Sb4 1 0.75 0.25 0.0 1.0\n Sb Sb5 1 0.25 0.75 0.0 1.0\n", + "zmatrix": "Hf\nHf 1 5.0\nSb 1 3.0 2 36\nSb 2 3.0 1 36 3 180\nSb 2 3.1 3 78 4 -151\nSb 5 2.9 2 62 3 -83", + "mbid": "mb-log-kvrh-10113", + "atom_sequences": "Hf Hf Sb Sb Sb Sb", + "atom_sequences_plusplus": "Hf Hf Sb Sb Sb Sb 4.15 4.15 8.57 90 90 90", + "crystal_text_llm": "4.1 4.1 8.6\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nSb\n0.75 0.75 0.38\nSb\n0.25 0.25 0.62\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00", + "slices": "Hf Hf Sb Sb Sb Sb 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 5 o o + 0 5 + o + 0 4 o o + 0 4 o + + 0 2 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 4 - o o 1 4 o o o 1 5 o - o 1 5 o o o 1 3 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o " + }, + { + "local_env": "P-3m1\nO (1a) [Bi]1O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O1.[O]\nO (2d) [Bi]O[Bi]1O[Bi]O1.[O][Bi]\nBi (2d) [O][Bi]([O])[O].[O].[O].[O].[O]", + "composition": "Bi2O3", + "cif_symmetrized": "data_Bi2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi2 O3'\n_cell_volume 78.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 2 0.33 0.67 0.24 1.0\n O O1 2 0.33 0.67 0.63 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi2 O3'\n_cell_volume 78.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.67 0.33 0.76 1.0\n Bi Bi1 1 0.33 0.67 0.24 1.0\n O O2 1 0.67 0.33 0.37 1.0\n O O3 1 0.33 0.67 0.63 1.0\n O O4 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Bi\nBi 1 3.8\nO 1 2.3 2 36\nO 2 2.3 1 36 3 180\nO 2 2.7 3 77 4 -132", + "mbid": "mb-log-kvrh-10114", + "atom_sequences": "Bi Bi O O O", + "atom_sequences_plusplus": "Bi Bi O O O 3.88 3.88 6.02 90 90 120", + "crystal_text_llm": "3.9 3.9 6.0\n90 89 120\nBi\n0.67 0.33 0.76\nBi\n0.33 0.67 0.24\nO\n0.67 0.33 0.37\nO\n0.33 0.67 0.63\nO\n0.00 0.00 0.00", + "slices": "Bi Bi O O O 0 4 o o + 0 4 + + + 0 4 + o + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 2 - o o 1 2 o + o 1 2 o o o 1 3 o o o 2 3 o o o 2 3 o - o 2 3 + o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o o + 3 4 o + + " + }, + { + "local_env": "Cm\nN (1a) [Hf]1[Hf]2[Hf]1[N]12[Hf][Hf]1\nO (1a) [Hf]O[Hf].[Hf]#[Hf]\nN (1a) [Hf][N@]12[Hf][Hf]2[Hf]2[Hf]1O2\nN (1a) [Hf][N@]12[Hf][Hf]3O[Hf@]41[Hf@@]2([N]4)O3\nN (1a) [Hf][N]([Hf])([Hf])[Hf]\nO (1a) [N]1[Hf@]23[N][Hf@]45[Hf@]1([N]4)[Hf@]1(O2)[Hf@@]5(O3)O1\nN (1a) [N]1[Hf]2[Hf]1[N]12[Hf][Hf]1.[Hf]\nHf (1a) [N][Hf]([N])([N])([N])([N])[N]\nHf (1a) [N][Hf]([O])([N])([N])([N])[N]\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N]\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N].[O]\nHf (1a) [N][Hf]([O])([O])([O])([N])[N]", + "composition": "Hf5N5O2", + "cif_symmetrized": "data_Hf5N5O2\n_symmetry_space_group_name_H-M Cm\n_cell_length_a 10.36\n_cell_length_b 3.07\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.82\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 8\n_chemical_formula_structural Hf5N5O2\n_chemical_formula_sum 'Hf10 N10 O4'\n_cell_volume 280.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'x, -y, z'\n 3 'x+1/2, y+1/2, z'\n 4 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.01 0.0 0.49 1.0\n Hf Hf1 2 0.11 0.0 0.92 1.0\n Hf Hf2 2 0.19 0.5 0.3 1.0\n Hf Hf3 2 0.3 0.0 0.7 1.0\n Hf Hf4 2 0.39 0.5 0.08 1.0\n N N5 2 0.05 0.0 0.28 1.0\n N N6 2 0.16 0.5 0.55 1.0\n N N7 2 0.23 0.5 0.85 1.0\n N N8 2 0.26 0.0 0.14 1.0\n N N9 2 0.49 0.0 0.99 1.0\n O O10 2 0.35 0.0 0.45 1.0\n O O11 2 0.45 0.5 0.71 1.0\n", + "cif_p1": "data_Hf5N5O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 5.4\n_cell_length_c 9.17\n_cell_angle_alpha 74.85\n_cell_angle_beta 90.0\n_cell_angle_gamma 73.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5N5O2\n_chemical_formula_sum 'Hf5 N5 O2'\n_cell_volume 140.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.78 0.92 1.0\n Hf Hf1 1 0.7 0.6 0.3 1.0\n Hf Hf2 1 0.31 0.39 0.7 1.0\n Hf Hf3 1 0.89 0.22 0.08 1.0\n Hf Hf4 1 0.99 0.02 0.51 1.0\n N N5 1 0.51 0.98 0.01 1.0\n N N6 1 0.74 0.52 0.86 1.0\n N N7 1 0.27 0.47 0.15 1.0\n N N8 1 0.34 0.32 0.45 1.0\n N N9 1 0.95 0.09 0.72 1.0\n O O10 1 0.05 0.91 0.29 1.0\n O O11 1 0.65 0.69 0.55 1.0\n", + "zmatrix": "Hf\nHf 1 6.2\nHf 1 3.2 2 32\nHf 2 3.2 3 122 1 -180\nHf 2 3.1 3 56 4 -33\nN 2 2.8 4 79 5 180\nN 1 2.2 3 46 5 -15\nN 4 2.2 2 46 6 -76\nN 5 2.2 2 48 3 46\nN 5 2.1 3 39 7 37\nO 2 2.2 8 82 6 72\nO 3 2.4 2 38 7 23", + "mbid": "mb-log-kvrh-10148", + "atom_sequences": "Hf Hf Hf Hf Hf N N N N N O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf Hf N N N N N O O 3.07 5.4 9.17 74 90 73", + "crystal_text_llm": "3.1 5.4 9.2\n74 90 73\nHf\n0.11 0.78 0.92\nHf\n0.70 0.60 0.30\nHf\n0.31 0.39 0.70\nHf\n0.89 0.22 0.08\nHf\n0.99 0.02 0.51\nN\n0.51 0.98 0.01\nN\n0.74 0.52 0.86\nN\n0.27 0.47 0.15\nN\n0.34 0.32 0.45\nN\n0.95 0.09 0.72\nO\n0.05 0.91 0.29\nO\n0.65 0.69 0.55", + "slices": "Hf Hf Hf Hf Hf N N N N N O O 0 6 - o o 0 6 o o o 0 7 o o + 0 5 - o + 0 5 o o + 0 9 - + o 1 7 o o o 1 7 + o o 1 8 o o o 1 8 + o o 1 10 o o o 1 10 + o o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - o o 2 11 o o o 2 6 - o o 2 6 o o o 2 8 o o o 3 5 o - o 3 5 + - o 3 7 o o o 3 7 + o o 3 10 + - o 3 6 o o - 4 10 + - o 4 11 o - o 4 11 + - o 4 8 o o o 4 8 + o o 4 9 o o o 6 11 o o o 7 8 o o o 8 11 o o o 8 11 - o o 10 11 o o o 10 11 - o o " + }, + { + "local_env": "Pa-3\nIr (4a) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Ir][Te][Ir].[Te].[Ir]", + "composition": "Ir4Te8", + "cif_symmetrized": "data_Te2Ir\n_symmetry_space_group_name_H-M Pa-3\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te8 Ir4'\n_cell_volume 280.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x+1/2, -y, z+1/2'\n 4 'x+1/2, y, -z+1/2'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-x+1/2, y+1/2, z'\n 7 '-x, y+1/2, -z+1/2'\n 8 'x, -y+1/2, z+1/2'\n 9 'z, x, y'\n 10 '-z, -x, -y'\n 11 'z+1/2, -x+1/2, -y'\n 12 '-z+1/2, x+1/2, y'\n 13 '-z, x+1/2, -y+1/2'\n 14 'z, -x+1/2, y+1/2'\n 15 '-z+1/2, -x, y+1/2'\n 16 'z+1/2, x, -y+1/2'\n 17 'y, z, x'\n 18 '-y, -z, -x'\n 19 '-y, z+1/2, -x+1/2'\n 20 'y, -z+1/2, x+1/2'\n 21 '-y+1/2, -z, x+1/2'\n 22 'y+1/2, z, -x+1/2'\n 23 'y+1/2, -z+1/2, -x'\n 24 '-y+1/2, z+1/2, x'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 8 0.13 0.63 0.87 1.0\n Ir Ir1 4 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te8 Ir4'\n_cell_volume 280.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.37 0.13 0.87 1.0\n Te Te1 1 0.13 0.87 0.37 1.0\n Te Te2 1 0.87 0.37 0.13 1.0\n Te Te3 1 0.63 0.63 0.63 1.0\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Ir Ir8 1 0.0 0.5 0.5 1.0\n Ir Ir9 1 0.5 0.5 0.0 1.0\n Ir Ir10 1 0.5 0.0 0.5 1.0\n Ir Ir11 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Te\nTe 1 6.0\nTe 1 6.0 2 60\nTe 1 4.0 2 41 3 49\nTe 4 3.0 1 60 2 -49\nTe 2 3.6 4 56 1 41\nTe 1 3.6 3 34 4 -101\nTe 2 3.6 3 34 4 101\nIr 5 2.7 2 48 6 53\nIr 5 2.7 3 48 8 53\nIr 1 2.7 5 48 7 -53\nIr 5 4.2 9 82 10 -76", + "mbid": "mb-log-kvrh-10179", + "atom_sequences": "Te Te Te Te Te Te Te Te Ir Ir Ir Ir", + "atom_sequences_plusplus": "Te Te Te Te Te Te Te Te Ir Ir Ir Ir 6.54 6.54 6.54 90 90 90", + "crystal_text_llm": "6.5 6.5 6.5\n90 90 90\nTe\n0.37 0.13 0.87\nTe\n0.13 0.87 0.37\nTe\n0.87 0.37 0.13\nTe\n0.63 0.63 0.63\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.00 0.00", + "slices": "Te Te Te Te Te Te Te Te Ir Ir Ir Ir 0 11 o o + 0 10 o o o 0 7 o - + 0 9 o o + 1 8 o o o 1 11 o + o 1 6 - + o 1 10 o + o 2 9 o o o 2 11 + o o 2 5 + o - 2 8 + o o 3 4 o o o 3 9 o o + 3 10 o + o 3 8 + o o 4 8 o o o 4 10 o o o 4 9 o o o 5 8 o o o 5 11 o + + 5 9 o o + 6 10 o o o 6 11 + o + 6 8 + o o 7 9 o o o 7 10 o + o 7 11 + + o " + }, + { + "local_env": "Pm-3m\nK (1a) [K]Br.[K]Br.[K]Br.[K]Br.[K]Br.[K].[K].[Br].[Br].[Br]\nBr (1b) [K]Br.[K]Br.[K]Br.[K]Br.[K]Br.[K].[K].[K].[Br].[Br]", + "composition": "BrK", + "cif_symmetrized": "data_KBr\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KBr\n_chemical_formula_sum 'K1 Br1'\n_cell_volume 66.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBr\n_chemical_formula_sum 'K1 Br1'\n_cell_volume 66.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nBr 1 3.5", + "mbid": "mb-log-kvrh-10185", + "atom_sequences": "K Br", + "atom_sequences_plusplus": "K Br 4.04 4.04 4.04 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nBr\n0.50 0.50 0.50", + "slices": "K Br 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P1\nF (1a) F[Mn].[Li].[Li].[Li]\nF (1a) F[Mn].[Li].[Li].[Li]\nLi (1a) [Li]F.[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F].[F]\nF (1a) [Li][Li].[Li]F.[Li]\nF (1a) [Li][Li].[Li]F.[Li][Mn]\nF (1a) [Li][Li].[Li]F.[Li][Mn]\nO (1a) [Mn]O[Mn].[Li][Li].[Li][Li]\nMn (1a) [O][Mn](F)(F)(F)(F)[O]", + "composition": "F5Li4MnO", + "cif_symmetrized": "data_Li4MnOF5\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 9.92\n_cell_length_b 3.81\n_cell_length_c 6.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li4MnOF5\n_chemical_formula_sum 'Li8 Mn2 O2 F10'\n_cell_volume 223.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.15 0.5 0.87 1.0\n Li Li1 4 0.15 0.5 0.3 1.0\n Mn Mn2 2 0.0 0.0 0.5 1.0\n O O3 2 0.0 0.5 0.5 1.0\n F F4 4 0.15 0.0 0.37 1.0\n F F5 4 0.19 0.0 0.83 1.0\n F F6 2 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Li4MnOF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 5.31\n_cell_length_c 6.76\n_cell_angle_alpha 74.43\n_cell_angle_beta 106.35\n_cell_angle_gamma 69.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnOF5\n_chemical_formula_sum 'Li4 Mn1 O1 F5'\n_cell_volume 111.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.35 0.99 0.7 1.0\n Li Li1 1 0.77 0.58 0.13 1.0\n Li Li2 1 0.64 0.0 0.29 1.0\n Li Li3 1 0.23 0.42 0.87 1.0\n Mn Mn4 1 0.5 0.5 0.5 1.0\n O O5 1 1.0 0.5 0.5 1.0\n F F6 1 0.5 0.0 1.0 1.0\n F F7 1 0.36 0.45 0.17 1.0\n F F8 1 0.78 0.07 0.63 1.0\n F F9 1 0.64 0.55 0.82 1.0\n F F10 1 0.22 0.93 0.37 1.0\n", + "zmatrix": "Li\nLi 1 5.3\nLi 2 3.2 1 95\nLi 1 3.2 3 55 2 -179\nMn 2 3.0 4 0 1 -161\nO 5 1.9 2 50 3 116\nF 4 1.9 5 95 1 -150\nF 2 2.0 3 36 5 -56\nF 5 1.9 3 45 6 -91\nF 4 2.0 1 37 5 56\nF 5 1.9 1 45 6 -90", + "mbid": "mb-log-kvrh-10186", + "atom_sequences": "Li Li Li Li Mn O F F F F F", + "atom_sequences_plusplus": "Li Li Li Li Mn O F F F F F 3.81 5.31 6.76 74 106 69", + "crystal_text_llm": "3.8 5.3 6.8\n74 106 69\nLi\n0.35 0.99 0.70\nLi\n0.77 0.58 0.13\nLi\n0.64 0.00 0.29\nLi\n0.23 0.42 0.87\nMn\n0.50 0.50 0.50\nO\n1.00 0.50 0.50\nF\n0.50 0.00 1.00\nF\n0.36 0.45 0.17\nF\n0.78 0.07 0.63\nF\n0.64 0.55 0.82\nF\n0.22 0.93 0.37", + "slices": "Li Li Li Li Mn O F F F F F 0 10 o o o 0 9 o o o 0 5 - + o 0 8 - + o 0 8 o + o 0 6 o + o 1 9 o o - 1 7 o o o 1 7 + o o 1 5 o o o 1 6 o + - 2 6 o o - 2 10 o - o 2 10 + - o 2 5 o - o 2 8 o o o 2 7 o o o 3 6 o o o 3 5 - o o 3 9 - o o 3 9 o o o 3 7 o o + 4 8 o o o 4 7 o o o 4 5 - o o 4 5 o o o 4 10 o o o 4 9 o o o " + }, + { + "local_env": "P2_1/c\nO (4e) [Fe]O[Fe].[Fe]\nFe (4e) [O][Fe](F)(F)([O])[O].[F]\nF (4e) [O][Fe]F.F[Fe].[F].[Fe]", + "composition": "F4Fe4O4", + "cif_symmetrized": "data_FeOF\n_symmetry_space_group_name_H-M P2_1/c\n_cell_length_a 5.12\n_cell_length_b 4.7\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.41\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 14\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z+1/2'\n 4 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.22 0.02 0.17 1.0\n O O1 4 0.08 0.22 0.89 1.0\n F F2 4 0.43 0.73 0.37 1.0\n", + "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 4.7\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.41\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.22 0.48 0.67 1.0\n Fe Fe1 1 0.22 0.02 0.17 1.0\n Fe Fe2 1 0.78 0.98 0.83 1.0\n Fe Fe3 1 0.78 0.52 0.33 1.0\n O O4 1 0.08 0.22 0.89 1.0\n O O5 1 0.08 0.28 0.39 1.0\n O O6 1 0.92 0.72 0.61 1.0\n O O7 1 0.92 0.78 0.11 1.0\n F F8 1 0.43 0.77 0.87 1.0\n F F9 1 0.43 0.73 0.37 1.0\n F F10 1 0.57 0.27 0.63 1.0\n F F11 1 0.57 0.23 0.13 1.0\n", + "zmatrix": "Fe\nFe 1 3.6\nFe 1 3.8 2 124\nFe 1 3.5 3 59 2 0\nO 1 1.9 2 101 3 -138\nO 2 1.9 1 23 5 81\nO 3 1.9 4 23 1 141\nO 4 1.9 7 97 3 102\nF 1 2.1 3 24 7 159\nF 4 2.1 1 41 6 83\nF 1 2.1 4 41 10 180\nF 4 2.1 2 24 10 -130", + "mbid": "mb-log-kvrh-10194", + "atom_sequences": "Fe Fe Fe Fe O O O O F F F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O F F F F 5.12 4.7 5.77 90 91 90", + "crystal_text_llm": "5.1 4.7 5.8\n90 91 90\nFe\n0.22 0.48 0.67\nFe\n0.22 0.02 0.17\nFe\n0.78 0.98 0.83\nFe\n0.78 0.52 0.33\nO\n0.08 0.22 0.89\nO\n0.08 0.28 0.39\nO\n0.92 0.72 0.61\nO\n0.92 0.78 0.11\nF\n0.43 0.77 0.87\nF\n0.43 0.73 0.37\nF\n0.57 0.27 0.63\nF\n0.57 0.23 0.13", + "slices": "Fe Fe Fe Fe O O O O F F F F 0 5 o o o 0 4 o o o 0 6 - o o 0 10 o o o 0 9 o o o 0 8 o o o 1 7 - - o 1 4 o o - 1 5 o o o 1 8 o - - 1 9 o - o 1 11 o o o 2 8 o o o 2 10 o + o 2 11 o + + 2 6 o o o 2 7 o o + 2 4 + + o 3 11 o o o 3 10 o o o 3 9 o o o 3 5 + o o 3 7 o o o 3 6 o o o " + }, + { + "local_env": "Cmcm\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[Ti]\nO (4g) [P]O[Ti].[Ti]", + "composition": "O8P2Ti2", + "cif_symmetrized": "data_TiPO4\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 5.28\n_cell_length_b 8.05\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural TiPO4\n_chemical_formula_sum 'Ti4 P4 O16'\n_cell_volume 280.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.0 1.0\n P P1 4 0.0 0.35 0.25 1.0\n O O2 8 0.0 0.24 0.06 1.0\n O O3 8 0.24 0.46 0.25 1.0\n", + "cif_p1": "data_TiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPO4\n_chemical_formula_sum 'Ti2 P2 O8'\n_cell_volume 140.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti10 1 0.0 0.0 0.5 1.0\n Ti Ti11 1 0.0 0.0 0.0 1.0\n P P8 1 0.65 0.35 0.25 1.0\n P P9 1 0.35 0.65 0.75 1.0\n O O0 1 0.24 0.76 0.56 1.0\n O O1 1 0.76 0.24 0.06 1.0\n O O2 1 0.76 0.24 0.44 1.0\n O O3 1 0.24 0.76 0.94 1.0\n O O4 1 0.7 0.79 0.75 1.0\n O O5 1 0.3 0.21 0.25 1.0\n O O6 1 0.79 0.7 0.25 1.0\n O O7 1 0.21 0.3 0.75 1.0\n", + "zmatrix": "Ti\nTi 1 3.3\nP 1 3.4 2 61\nP 1 3.4 3 76 2 -136\nO 4 1.5 1 79 3 75\nO 3 1.5 2 79 1 149\nO 3 1.5 6 111 1 92\nO 4 1.5 5 111 1 -126\nO 4 1.6 5 109 8 -120\nO 3 1.6 1 31 2 19\nO 3 1.6 6 109 7 120\nO 4 1.6 1 31 5 167", + "mbid": "mb-log-kvrh-10204", + "atom_sequences": "Ti Ti P P O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti P P O O O O O O O O 4.81 4.81 6.59 90 90 113", + "crystal_text_llm": "4.8 4.8 6.6\n90 90 113\nTi\n0.00 0.00 0.50\nTi\n0.00 0.00 0.00\nP\n0.65 0.35 0.25\nP\n0.35 0.65 0.75\nO\n0.24 0.76 0.56\nO\n0.76 0.24 0.06\nO\n0.76 0.24 0.44\nO\n0.24 0.76 0.94\nO\n0.70 0.79 0.75\nO\n0.30 0.21 0.25\nO\n0.79 0.70 0.25\nO\n0.21 0.30 0.75", + "slices": "Ti Ti P P O O O O O O O O 0 10 - - o 0 8 - - o 0 6 - o o 0 4 o - o 0 9 o o o 0 11 o o o 1 8 - - - 1 10 - - o 1 5 - o o 1 7 o - - 1 11 o o - 1 9 o o o 2 9 o o o 2 10 o o o 2 5 o o o 2 6 o o o 3 4 o o o 3 7 o o o 3 11 o o o 3 8 o o o " + }, + { + "local_env": "P-6m2\nCu (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg].[Cu]\nMg (1f) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg]\nMg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Mg]\nMg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Cu].[Cu]", + "composition": "CuMg7", + "cif_symmetrized": "data_Mg7Cu\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Mg7Cu\n_chemical_formula_sum 'Mg7 Cu1'\n_cell_volume 166.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 3 0.16 0.32 0.5 1.0\n Mg Mg1 3 0.5 0.0 0.0 1.0\n Mg Mg2 1 0.67 0.33 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Mg7Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg7Cu\n_chemical_formula_sum 'Mg7 Cu1'\n_cell_volume 166.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Cu Cu7 1 0.17 0.33 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.4\nMg 2 3.1 1 30\nMg 2 3.1 3 89 1 -54\nMg 4 3.0 1 30 3 90\nMg 2 3.1 4 62 3 125\nMg 3 3.1 2 60 6 -1\nCu 4 3.0 5 60 1 0", + "mbid": "mb-log-kvrh-10211", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Cu 6.2 6.2 5.01 90 90 120", + "crystal_text_llm": "6.2 6.2 5.0\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCu\n0.17 0.33 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Mg Cu 0 6 - o - 0 6 - o o 0 1 - o o 0 1 o + o 0 3 o + - 0 3 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o - 1 6 o o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + " + }, + { + "local_env": "Pm-3m\nAu (1a) [Au]123[Mn]45678[Mn]9%10%11%121[Mn]1%13%14%152[Mn]2%1634[Au]35[Mn]45%17%187[Au]69[Mn]67%125[Au]%11%13[Mn]59%11%156[Au]8%1014[Mn]%163%179([Au]%1425)[Au]%187%11\nMn (1b) [Mn@@]123[Au@]45[Mn@]67[Au@@]83[Mn]39%10%11%125[Au@@]51[Mn@]14[Au@@]7%10[Mn@@]47[Au@@]69[Mn@]68[Au@@]23[Mn@@]5([Au@]%1114)[Au@]%1276", + "composition": "AuMn", + "cif_symmetrized": "data_MnAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 3.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural MnAu\n_chemical_formula_sum 'Mn1 Au1'\n_cell_volume 33.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_MnAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 3.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAu\n_chemical_formula_sum 'Mn1 Au1'\n_cell_volume 33.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Mn\nAu 1 2.8", + "mbid": "mb-log-kvrh-10215", + "atom_sequences": "Mn Au", + "atom_sequences_plusplus": "Mn Au 3.23 3.23 3.23 90 90 90", + "crystal_text_llm": "3.2 3.2 3.2\n90 90 90\nMn\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", + "slices": "Mn Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R3c\nRe (2a) [N][Re]([N])([N])([N])([N])[N]\nTi (2a) [N][Ti]([N])([N])([N])([N])[N]\nN (6b) [Ti][N]1([Re])[Ti][Re]1", + "composition": "N6Re2Ti2", + "cif_symmetrized": "data_TiReN3\n_symmetry_space_group_name_H-M R3c\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 14.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 161\n_chemical_formula_structural TiReN3\n_chemical_formula_sum 'Ti6 Re6 N18'\n_cell_volume 320.36\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z+1/2'\n 5 '-x+y, y, z+1/2'\n 6 'x, x-y, z+1/2'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+5/6'\n 11 '-x+y+2/3, y+1/3, z+5/6'\n 12 'x+2/3, x-y+1/3, z+5/6'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+1/6'\n 17 '-x+y+1/3, y+2/3, z+1/6'\n 18 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.01 1.0\n Re Re1 6 0.0 0.0 0.2 1.0\n N N2 18 0.02 0.68 0.77 1.0\n", + "cif_p1": "data_TiReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 5.58\n_cell_angle_alpha 62.76\n_cell_angle_beta 62.76\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReN3\n_chemical_formula_sum 'Ti2 Re2 N6'\n_cell_volume 106.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.99 0.99 0.02 1.0\n Ti Ti1 1 0.49 0.49 0.52 1.0\n Re Re2 1 0.3 0.3 0.1 1.0\n Re Re3 1 0.8 0.8 0.6 1.0\n N N4 1 0.41 0.07 0.81 1.0\n N N5 1 0.71 0.41 0.81 1.0\n N N6 1 0.91 0.21 0.31 1.0\n N N7 1 0.57 0.91 0.31 1.0\n N N8 1 0.07 0.71 0.81 1.0\n N N9 1 0.21 0.57 0.31 1.0\n", + "zmatrix": "Ti\nTi 1 3.8\nRe 2 3.5 1 108\nRe 1 2.8 2 51 3 180\nN 2 2.1 3 80 4 -155\nN 4 1.9 2 46 5 3\nN 2 2.1 5 87 6 91\nN 2 2.1 1 26 4 76\nN 2 2.1 5 82 6 -83\nN 3 1.9 2 29 9 34", + "mbid": "mb-log-kvrh-10231", + "atom_sequences": "Ti Ti Re Re N N N N N N", + "atom_sequences_plusplus": "Ti Ti Re Re N N N N N N 5.1 5.1 5.58 62 62 60", + "crystal_text_llm": "5.1 5.1 5.6\n62 62 59\nTi\n0.99 0.99 0.02\nTi\n0.49 0.49 0.52\nRe\n0.30 0.30 0.10\nRe\n0.80 0.80 0.60\nN\n0.41 0.07 0.81\nN\n0.71 0.41 0.81\nN\n0.91 0.21 0.31\nN\n0.57 0.91 0.31\nN\n0.07 0.71 0.81\nN\n0.21 0.57 0.31", + "slices": "Ti Ti Re Re N N N N N N 0 8 + o - 0 7 o o o 0 5 o + - 0 6 o + o 0 9 + o o 0 4 + + - 1 4 o o o 1 9 o o o 1 8 o o o 1 6 o o o 1 5 o o o 1 7 o o o 2 6 - o o 2 8 o o - 2 4 o o - 2 7 o - o 2 5 o o - 2 9 o o o 3 5 o o o 3 7 o o o 3 4 o + o 3 9 + o o 3 8 + o o 3 6 o + o " + }, + { + "local_env": "Cmmm\nC (1c) [C][C][C]\nTb (2i) [B]1[C][Tb]234(B1[B][C]2)[C][B]B4[B][C]3\nB (2j) [B]B([C])[B]\nC (2j) [B][C][C]", + "composition": "C3B2Tb2", + "cif_symmetrized": "data_Tb2B2C3\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 3.39\n_cell_length_b 13.29\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural Tb2B2C3\n_chemical_formula_sum 'Tb4 B4 C6'\n_cell_volume 166.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 4 0.0 0.14 0.0 1.0\n B B1 4 0.0 0.28 0.5 1.0\n C C2 4 0.0 0.4 0.5 1.0\n C C3 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Tb2B2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.71\n_cell_length_c 6.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2B2C3\n_chemical_formula_sum 'Tb2 B2 C3'\n_cell_volume 83.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.86 0.0 0.73 1.0\n Tb Tb1 1 0.14 0.0 0.27 1.0\n B B2 1 0.72 0.5 0.43 1.0\n B B3 1 0.28 0.5 0.57 1.0\n C C4 1 0.4 0.5 0.8 1.0\n C C5 1 0.5 0.5 0.0 1.0\n C C6 1 0.6 0.5 0.2 1.0\n", + "zmatrix": "Tb\nTb 1 3.4\nB 1 2.7 2 51\nB 3 1.9 2 68 1 -73\nC 4 1.5 1 67 3 -135\nC 3 2.9 2 67 4 -135\nC 6 1.3 3 0 2 48", + "mbid": "mb-log-kvrh-10233", + "atom_sequences": "Tb Tb B B C C C", + "atom_sequences_plusplus": "Tb Tb B B C C C 3.39 3.71 6.86 90 104 90", + "crystal_text_llm": "3.4 3.7 6.9\n90 104 90\nTb\n0.86 0.00 0.73\nTb\n0.14 0.00 0.27\nB\n0.72 0.50 0.43\nB\n0.28 0.50 0.57\nC\n0.40 0.50 0.80\nC\n0.50 0.50 0.00\nC\n0.60 0.50 0.20", + "slices": "Tb Tb B B C C C 0 3 o - o 0 3 o o o 0 3 + - o 0 3 + o o 0 2 o - o 0 2 o o o 0 5 o - + 0 5 o o + 0 5 + - + 0 5 + o + 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o - o 1 3 o o o 2 6 o o o 2 3 o o o 2 3 + o o 3 4 o o o 4 5 o o + 5 6 o o o " + }, + { + "local_env": "Imma\nMn (2b) [O][Mn]([O])([O])([O])([O])[O]\nV (2e) [O][V]([O])([O])[O]\nO (4h) [V]O[Mn]\nO (4i) [V]O[Mn].[Mn]", + "composition": "Mn2O8V2", + "cif_symmetrized": "data_MnVO4\n_symmetry_space_group_name_H-M Imma\n_cell_length_a 5.82\n_cell_length_b 5.97\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 74\n_chemical_formula_structural MnVO4\n_chemical_formula_sum 'Mn4 V4 O16'\n_cell_volume 293.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y+1/2, z'\n 4 'x, y+1/2, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y+1/2, -z'\n 8 'x, -y+1/2, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y, z+1/2'\n 12 'x+1/2, y, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y, -z+1/2'\n 16 'x+1/2, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 4 0.0 0.0 0.5 1.0\n V V1 4 0.0 0.25 0.88 1.0\n O O2 8 0.0 0.03 0.76 1.0\n O O3 8 0.22 0.25 0.5 1.0\n", + "cif_p1": "data_MnVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.94\n_cell_length_c 5.94\n_cell_angle_alpha 60.42\n_cell_angle_beta 60.63\n_cell_angle_gamma 60.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnVO4\n_chemical_formula_sum 'Mn2 V2 O8'\n_cell_volume 146.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.0 0.5 1.0\n Mn Mn1 1 0.5 0.5 0.0 1.0\n V V2 1 0.12 0.13 0.13 1.0\n V V3 1 0.88 0.87 0.87 1.0\n O O4 1 0.73 0.25 0.25 1.0\n O O5 1 0.28 0.25 0.25 1.0\n O O6 1 0.76 0.21 0.76 1.0\n O O7 1 0.76 0.76 0.21 1.0\n O O8 1 0.24 0.79 0.24 1.0\n O O9 1 0.24 0.24 0.79 1.0\n O O10 1 0.27 0.75 0.75 1.0\n O O11 1 0.72 0.75 0.75 1.0\n", + "zmatrix": "Mn\nMn 1 3.0\nV 1 3.4 2 64\nV 2 8.0 1 79 3 157\nO 1 2.0 2 41 3 159\nO 3 1.9 1 28 2 -26\nO 5 3.1 1 86 4 16\nO 5 3.1 7 65 2 51\nO 2 2.2 8 56 5 120\nO 1 2.2 7 56 5 -120\nO 10 3.1 9 57 7 56\nO 4 1.9 11 18 7 33", + "mbid": "mb-log-kvrh-10234", + "atom_sequences": "Mn Mn V V O O O O O O O O", + "atom_sequences_plusplus": "Mn Mn V V O O O O O O O O 5.82 5.94 5.94 60 60 60", + "crystal_text_llm": "5.8 5.9 5.9\n60 60 60\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nV\n0.12 0.13 0.13\nV\n0.88 0.87 0.87\nO\n0.73 0.25 0.25\nO\n0.28 0.25 0.25\nO\n0.76 0.21 0.76\nO\n0.76 0.76 0.21\nO\n0.24 0.79 0.24\nO\n0.24 0.24 0.79\nO\n0.27 0.75 0.75\nO\n0.72 0.75 0.75", + "slices": "Mn Mn V V O O O O O O O O 0 10 o - o 0 5 o o o 0 9 o o o 0 7 o - o 0 11 o - o 0 4 o o o 1 5 o o o 1 10 o o - 1 8 o o o 1 6 o o - 1 4 o o o 1 11 o o - 2 4 - o o 2 8 o - o 2 9 o o - 2 5 o o o 3 11 o o o 3 7 o o + 3 6 o + o 3 10 + o o " + }, + { + "local_env": "I4/mmm\nNd (1a) [Nd]1[Si@]23[Si]4[Pt@]56[Pt@]78[Si@]91[Si]1[Pt@@]%10%11[Pt@@]2([Pt@]23[Si]([Pt@@]1%112)[Si]1[Pt@@]79[Pt@]451)[Si]%10[Si]68\nPt (2d) [Nd]1[Si]234[Nd][Si]561[Pt]1784[Pt]3[Si]38([Pt]5)[Nd][Si]7([Pt]2)([Pt]61)[Nd]3\nSi (2e) [Nd][Si]1234[Si@]56[Nd]789[Pt]%10%113[Pt@@]2([Pt@@]21[Pt]47%10[Nd@]692)[Nd@]58%11", + "composition": "NdPt2Si2", + "cif_symmetrized": "data_Nd(SiPt)2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 9.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Nd(SiPt)2\n_chemical_formula_sum 'Nd2 Si4 Pt4'\n_cell_volume 180.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 2 0.0 0.0 0.0 1.0\n Si Si1 4 0.0 0.0 0.38 1.0\n Pt Pt2 4 0.0 0.5 0.25 1.0\n", + "cif_p1": "data_Nd(SiPt)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 5.82\n_cell_angle_alpha 111.42\n_cell_angle_beta 111.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(SiPt)2\n_chemical_formula_sum 'Nd1 Si2 Pt2'\n_cell_volume 90.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Pt Pt3 1 0.25 0.75 0.5 1.0\n Pt Pt4 1 0.75 0.25 0.5 1.0\n", + "zmatrix": "Nd\nSi 1 3.2\nSi 1 3.8 2 68\nPt 2 2.5 3 37 1 90\nPt 3 2.5 2 37 4 180", + "mbid": "mb-log-kvrh-10236", + "atom_sequences": "Nd Si Si Pt Pt", + "atom_sequences_plusplus": "Nd Si Si Pt Pt 4.25 4.25 5.82 111 111 90", + "crystal_text_llm": "4.3 4.3 5.8\n111 111 90\nNd\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nPt\n0.25 0.75 0.50\nPt\n0.75 0.25 0.50", + "slices": "Nd Si Si Pt Pt 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o " + }, + { + "local_env": "I4/mmm\nHo (1a) [C][C][Ho]([C][C])([C])[C].[C]#[C].[C]#[C]\nC (2e) [C]#[C]", + "composition": "C2Ho", + "cif_symmetrized": "data_HoC2\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 6.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural HoC2\n_chemical_formula_sum 'Ho2 C4'\n_cell_volume 82.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n C C1 4 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_HoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 4.02\n_cell_angle_alpha 116.95\n_cell_angle_beta 116.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoC2\n_chemical_formula_sum 'Ho1 C2'\n_cell_volume 41.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.0 1.0\n C C0 1 0.61 0.61 0.21 1.0\n C C1 1 0.39 0.39 0.79 1.0\n", + "zmatrix": "Ho\nC 1 2.7\nC 1 2.4 2 76", + "mbid": "mb-log-kvrh-10238", + "atom_sequences": "Ho C C", + "atom_sequences_plusplus": "Ho C C 3.65 3.65 4.02 116 116 90", + "crystal_text_llm": "3.6 3.6 4.0\n116 116 90\nHo\n0.00 0.00 0.00\nC\n0.61 0.61 0.21\nC\n0.39 0.39 0.79", + "slices": "Ho C C 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - " + }, + { + "local_env": "P4/nmm\nCr (2a) [Cr]1[Cr@@]23[Cr][Cr]456[As]2[Cr]2784[Cr]41([As]32)[Cr][Cr@]([As]74)([As]58)[Cr]6\nCr (2c) [As][Cr]1234[As]5[Cr@]67[As]1[Cr@@]17[As]2[Cr]241[As]3[Cr@@]562\nAs (2c) [Cr][As]1[Cr]234[Cr]51([Cr]2)[Cr][Cr@@]15[Cr@@]4([Cr]3)[Cr]1", + "composition": "As2Cr4", + "cif_symmetrized": "data_Cr2As\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Cr2As\n_chemical_formula_sum 'Cr4 As2'\n_cell_volume 80.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Cr Cr1 2 0.0 0.5 0.67 1.0\n As As2 2 0.0 0.5 0.28 1.0\n", + "cif_p1": "data_Cr2As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2As\n_chemical_formula_sum 'Cr4 As2'\n_cell_volume 80.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.75 0.75 0.67 1.0\n Cr Cr1 1 0.25 0.25 0.33 1.0\n Cr Cr2 1 0.25 0.75 0.0 1.0\n Cr Cr3 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.28 1.0\n As As5 1 0.25 0.25 0.72 1.0\n", + "zmatrix": "Cr\nCr 1 3.3\nCr 2 2.8 1 98\nCr 3 2.5 2 63 1 94\nAs 1 2.4 3 23 4 47\nAs 2 2.4 1 50 5 180", + "mbid": "mb-log-kvrh-10242", + "atom_sequences": "Cr Cr Cr Cr As As", + "atom_sequences_plusplus": "Cr Cr Cr Cr As As 3.56 3.56 6.33 90 90 90", + "crystal_text_llm": "3.6 3.6 6.3\n90 90 90\nCr\n0.75 0.75 0.67\nCr\n0.25 0.25 0.33\nCr\n0.25 0.75 0.00\nCr\n0.75 0.25 0.00\nAs\n0.75 0.75 0.28\nAs\n0.25 0.25 0.72", + "slices": "Cr Cr Cr Cr As As 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o o + 0 2 + o + 0 3 o o + 0 3 o + + 0 4 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 3 - o o 1 3 o o o 1 2 o - o 1 2 o o o 1 5 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 4 - o o 2 4 o o o 2 5 o o - 2 5 o + - 3 5 o o - 3 5 + o - 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P1\nLi (1a) [Li]F.[O].[O].[O].[O].[O]\nO (1a) [Li]O[Mn][Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn][Mn]O[Mn]\nF (1a) [Mn][Mn][Mn].[Li]F\nMn (1a) [O][Mn](F)([O])([O])([O])[O]\nMn (1a) [O][Mn](F)([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])[O].[F]", + "composition": "FLiMn3O5", + "cif_symmetrized": "data_LiMn3O5F\n_symmetry_space_group_name_H-M P1\n_cell_length_a 4.95\n_cell_length_b 5.09\n_cell_length_c 5.38\n_cell_angle_alpha 116.99\n_cell_angle_beta 90.11\n_cell_angle_gamma 117.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3O5F\n_chemical_formula_sum 'Li1 Mn3 O5 F1'\n_cell_volume 103.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.1 0.25 0.4 1.0\n Mn Mn1 1 0.34 0.67 0.02 1.0\n Mn Mn2 1 0.67 0.32 0.96 1.0\n Mn Mn3 1 0.87 0.73 0.57 1.0\n O O4 1 0.05 0.51 0.24 1.0\n O O5 1 0.28 0.22 0.77 1.0\n O O6 1 0.59 0.85 0.78 1.0\n O O7 1 0.71 0.77 0.25 1.0\n O O8 1 0.97 0.53 0.76 1.0\n F F9 1 0.43 0.15 0.25 1.0\n", + "cif_p1": "data_LiMn3O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.48\n_cell_length_c 4.95\n_cell_angle_alpha 115.24\n_cell_angle_beta 62.81\n_cell_angle_gamma 118.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3O5F\n_chemical_formula_sum 'Li1 Mn3 O5 F1'\n_cell_volume 103.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.85 0.6 0.9 1.0\n Mn Mn1 1 0.17 0.43 0.13 1.0\n Mn Mn2 1 0.65 0.98 0.66 1.0\n Mn Mn3 1 0.36 0.04 0.33 1.0\n O O4 1 0.06 0.22 0.41 1.0\n O O5 1 0.52 0.75 0.29 1.0\n O O6 1 0.27 0.76 0.95 1.0\n O O7 1 0.77 0.24 0.03 1.0\n O O8 1 0.45 0.23 0.72 1.0\n F F9 1 0.9 0.75 0.57 1.0\n", + "zmatrix": "Li\nMn 1 5.8\nMn 1 3.5 2 38\nMn 2 3.4 1 40 3 178\nO 4 2.0 2 31 3 91\nO 3 1.9 2 18 5 140\nO 3 2.0 6 96 5 -21\nO 4 2.0 6 60 5 151\nO 4 1.9 1 23 5 -85\nF 1 2.0 3 30 9 89", + "mbid": "mb-log-kvrh-10264", + "atom_sequences": "Li Mn Mn Mn O O O O O F", + "atom_sequences_plusplus": "Li Mn Mn Mn O O O O O F 5.09 5.48 4.95 115 62 118", + "crystal_text_llm": "5.1 5.5 5.0\n115 62 118\nLi\n0.85 0.60 0.90\nMn\n0.17 0.43 0.13\nMn\n0.65 0.98 0.66\nMn\n0.36 0.04 0.33\nO\n0.06 0.22 0.41\nO\n0.52 0.75 0.29\nO\n0.27 0.76 0.95\nO\n0.77 0.24 0.03\nO\n0.45 0.23 0.72\nF\n0.90 0.75 0.57", + "slices": "Li Mn Mn Mn O O O O O F 0 8 o o o 0 9 o o o 0 5 o o + 0 7 o o + 0 6 + o o 1 7 - o o 1 4 o o o 1 6 o o - 1 8 o o - 1 5 o o o 2 5 o o o 2 6 o o o 2 8 o + o 2 9 o o o 2 4 + + o 2 7 o + + 3 9 - - o 3 4 o o o 3 6 o - - 3 5 o - o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "Pm-3m\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (3c) [Mn]O[Mn]", + "composition": "LaMnO3", + "cif_symmetrized": "data_LaMnO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La1 Mn1 O3'\n_cell_volume 61.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La1 Mn1 O3'\n_cell_volume 61.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "La\nMn 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 4 90 1 45", + "mbid": "mb-log-kvrh-10272", + "atom_sequences": "La Mn O O O", + "atom_sequences_plusplus": "La Mn O O O 3.94 3.94 3.94 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50", + "slices": "La Mn O O O 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + " + }, + { + "local_env": "Pm-3m\nAs (1a) [Ba]1[Ba][Ba][Ba][Ba]1.[Ba][Ba][Ba][Ba][Ba][Ba][Ba].[As]\nN (1b) [Ba][N]1([Ba])[Ba][Ba]1.[Ba]=[Ba]\nBa (3c) [N][Ba][N]", + "composition": "AsBa3N", + "cif_symmetrized": "data_Ba3AsN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ba3AsN\n_chemical_formula_sum 'Ba3 As1 N1'\n_cell_volume 165.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 3 0.0 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ba3AsN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3AsN\n_chemical_formula_sum 'Ba3 As1 N1'\n_cell_volume 165.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.5 0.5 1.0\n Ba Ba1 1 0.5 0.0 0.5 1.0\n Ba Ba2 1 0.5 0.5 0.0 1.0\n As As3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ba\nBa 1 3.9\nBa 1 3.9 2 60\nAs 1 3.9 2 60 3 71\nN 1 2.7 2 45 3 -55", + "mbid": "mb-log-kvrh-10274", + "atom_sequences": "Ba Ba Ba As N", + "atom_sequences_plusplus": "Ba Ba Ba As N 5.49 5.49 5.49 90 90 90", + "crystal_text_llm": "5.5 5.5 5.5\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.50 0.00 0.50\nBa\n0.50 0.50 0.00\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Ba Ba Ba As N 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "P1\nO (1a) [Al]1[Al]O1.[Al][Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al].[Al]\nO (1a) [Al]O[Al].[Al].[Al]\nO (1a) [Al]O[Al].[Al][Al]\nO (1a) [Al]O[Al].[Al][Al]\nO (1a) [Al]O[Al]1[Al][Al]1\nO (1a) [Al]O[Al][Al][Al]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]", + "composition": "Al10O15", + "cif_symmetrized": "data_Al2O3\n_symmetry_space_group_name_H-M P1\n_cell_length_a 5.6\n_cell_length_b 5.63\n_cell_length_c 9.38\n_cell_angle_alpha 92.28\n_cell_angle_beta 99.58\n_cell_angle_gamma 119.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al10 O15'\n_cell_volume 250.88\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.03 0.52 0.5 1.0\n Al Al1 1 0.33 0.92 0.82 1.0\n Al Al2 1 0.34 0.43 0.82 1.0\n Al Al3 1 0.39 0.17 0.56 1.0\n Al Al4 1 0.47 0.47 0.33 1.0\n Al Al5 1 0.59 0.26 0.12 1.0\n Al Al6 1 0.75 0.87 0.63 1.0\n Al Al7 1 0.85 0.44 0.83 1.0\n Al Al8 1 0.92 0.0 0.02 1.0\n Al Al9 1 0.93 0.95 0.31 1.0\n O O10 1 0.05 0.79 0.92 1.0\n O O11 1 0.05 0.3 0.92 1.0\n O O12 1 0.12 0.56 0.7 1.0\n O O13 1 0.14 0.07 0.69 1.0\n O O14 1 0.15 0.85 0.44 1.0\n O O15 1 0.17 0.32 0.43 1.0\n O O16 1 0.26 0.14 0.18 1.0\n O O17 1 0.54 0.28 0.93 1.0\n O O18 1 0.55 0.79 0.91 1.0\n O O19 1 0.6 0.53 0.69 1.0\n O O20 1 0.6 0.07 0.69 1.0\n O O21 1 0.66 0.33 0.44 1.0\n O O22 1 0.66 0.82 0.43 1.0\n O O23 1 0.72 0.6 0.2 1.0\n O O24 1 0.79 0.1 0.17 1.0\n", + "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.63\n_cell_length_c 10.1\n_cell_angle_alpha 108.19\n_cell_angle_beta 85.09\n_cell_angle_gamma 59.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al10 O15'\n_cell_volume 250.88\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.46 0.79 0.12 1.0\n Al Al1 1 0.91 0.09 0.02 1.0\n Al Al2 1 0.61 0.34 0.31 1.0\n Al Al3 1 0.14 0.33 0.33 1.0\n Al Al4 1 0.12 0.75 0.63 1.0\n Al Al5 1 0.51 0.92 0.82 1.0\n Al Al6 1 0.84 0.34 0.56 1.0\n Al Al7 1 0.53 0.99 0.5 1.0\n Al Al8 1 0.02 0.42 0.83 1.0\n Al Al9 1 0.51 0.41 0.82 1.0\n O O10 1 0.62 0.48 0.17 1.0\n O O11 1 0.74 0.57 0.43 1.0\n O O12 1 0.07 0.07 0.18 1.0\n O O13 1 0.51 0.09 0.2 1.0\n O O14 1 0.23 0.59 0.43 1.0\n O O15 1 0.45 0.63 0.69 1.0\n O O16 1 0.91 0.62 0.69 1.0\n O O17 1 0.71 0.13 0.44 1.0\n O O18 1 0.21 0.12 0.44 1.0\n O O19 1 0.12 0.67 0.92 1.0\n O O20 1 0.42 0.14 0.7 1.0\n O O21 1 0.91 0.16 0.69 1.0\n O O22 1 0.62 0.66 0.93 1.0\n O O23 1 0.64 0.15 0.91 1.0\n O O24 1 0.13 0.17 0.92 1.0\n", + "zmatrix": "Al\nAl 1 3.1\nAl 2 2.8 1 72\nAl 3 2.7 2 108 1 89\nAl 4 3.2 3 67 1 -106\nAl 5 3.4 3 97 4 170\nAl 3 2.9 6 33 5 -125\nAl 3 3.3 6 44 7 -129\nAl 5 3.3 4 97 6 -107\nAl 9 2.7 7 31 6 -58\nO 1 1.8 3 17 2 -5\nO 8 1.8 3 31 7 34\nO 4 1.9 3 128 11 66\nO 4 1.9 3 44 13 12\nO 5 1.8 4 29 3 34\nO 5 1.8 7 29 6 -29\nO 7 2.0 6 41 16 -178\nO 7 1.8 3 41 12 -179\nO 4 1.8 15 97 14 96\nO 9 1.8 10 43 16 -84\nO 10 1.9 9 46 20 -171\nO 7 1.9 10 43 17 87\nO 10 1.9 6 41 22 87\nO 10 1.8 21 87 22 -88\nO 9 1.8 21 86 20 -100", + "mbid": "mb-log-kvrh-10279", + "atom_sequences": "Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O 5.64 5.63 10.1 108 85 59", + "crystal_text_llm": "5.6 5.6 10.1\n108 85 59\nAl\n0.46 0.79 0.12\nAl\n0.91 0.09 0.02\nAl\n0.61 0.34 0.31\nAl\n0.14 0.33 0.33\nAl\n0.12 0.75 0.63\nAl\n0.51 0.92 0.82\nAl\n0.84 0.34 0.56\nAl\n0.53 0.99 0.50\nAl\n0.02 0.42 0.83\nAl\n0.51 0.41 0.82\nO\n0.62 0.48 0.17\nO\n0.74 0.57 0.43\nO\n0.07 0.07 0.18\nO\n0.51 0.09 0.20\nO\n0.23 0.59 0.43\nO\n0.45 0.63 0.69\nO\n0.91 0.62 0.69\nO\n0.71 0.13 0.44\nO\n0.21 0.12 0.44\nO\n0.12 0.67 0.92\nO\n0.42 0.14 0.70\nO\n0.91 0.16 0.69\nO\n0.62 0.66 0.93\nO\n0.64 0.15 0.91\nO\n0.13 0.17 0.92", + "slices": "Al Al Al Al Al Al Al Al Al Al O O O O O O O O O O O O O O O 0 10 o o o 0 12 o + o 0 22 o o - 0 13 o + o 1 19 + - - 1 23 o o - 1 10 o o o 1 12 + o o 1 24 + o - 2 13 o o o 2 17 o o o 2 14 o o o 2 12 + o o 2 10 o o o 2 11 o o o 3 12 o o o 3 18 o o o 3 11 - o o 3 13 o o o 3 14 o o o 4 16 - o o 4 14 o o o 4 15 o o o 4 21 - + o 5 15 o o o 5 22 o o o 5 24 o + o 5 16 o o o 5 20 o + o 5 23 o + o 6 17 o o o 6 21 o o o 6 15 o o o 6 18 + o o 6 11 o o o 6 16 o o o 7 11 o o o 7 18 o + o 7 20 o + o 7 17 o + o 8 21 - o o 8 24 o o o 8 16 - o o 8 22 - o o 8 20 o o o 8 19 o o o 9 20 o o o 9 23 o o o 9 19 o o o 9 21 o o o 9 15 o o o 9 22 o o o " + }, + { + "local_env": "I4_1/amd\nSm (2a) [Ge]1[Ge][Ge]2[Sm]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Sm][Ge@@]12[Ge@]34[Sm]5[Ge@]62[Sm@]5([Ge@]21[Sm]3[Sm]42)[Sm]6", + "composition": "Ge4Sm2", + "cif_symmetrized": "data_SmGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 16.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural SmGe2\n_chemical_formula_sum 'Sm4 Ge8'\n_cell_volume 274.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 4 0.0 0.0 0.0 1.0\n Ge Ge1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_SmGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 8.69\n_cell_angle_alpha 103.6\n_cell_angle_beta 103.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmGe2\n_chemical_formula_sum 'Sm2 Ge4'\n_cell_volume 137.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.88 0.62 0.25 1.0\n Sm Sm5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Sm\nSm 1 6.1\nGe 2 3.2 1 68\nGe 1 3.2 2 23 3 152\nGe 4 2.5 3 27 2 121\nGe 4 2.6 1 66 5 144", + "mbid": "mb-log-kvrh-10283", + "atom_sequences": "Sm Sm Ge Ge Ge Ge", + "atom_sequences_plusplus": "Sm Sm Ge Ge Ge Ge 4.09 4.09 8.69 103 103 90", + "crystal_text_llm": "4.1 4.1 8.7\n103 103 90\nSm\n0.88 0.62 0.25\nSm\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Sm Sm Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P-4m2\nRh (1a) [Rh]1P2[Rh]P1[Rh]1342[Rh]2P3[Rh]1P42\nRh (2g) [Rh]1P2[Rh]P345[Rh]672(P1[Rh]3)P([Rh]7P6[Rh]4)[Rh]5\nP (2g) [Rh]1[Rh]2[Rh]3[Rh]41[Rh]1P523[Rh]4[Rh]15", + "composition": "P2Rh3", + "cif_symmetrized": "data_P2Rh3\n_symmetry_space_group_name_H-M P-4m2\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 115\n_chemical_formula_structural P2Rh3\n_chemical_formula_sum 'P2 Rh3'\n_cell_volume 71.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 2 0.0 0.5 0.74 1.0\n Rh Rh1 2 0.0 0.5 0.37 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_P2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Rh3\n_chemical_formula_sum 'P2 Rh3'\n_cell_volume 71.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.5 0.0 0.26 1.0\n P P1 1 0.0 0.5 0.74 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.63 1.0\n Rh Rh4 1 0.0 0.5 0.37 1.0\n", + "zmatrix": "P\nP 1 3.9\nRh 1 2.3 2 103\nRh 1 2.4 2 38 3 -148\nRh 2 2.4 1 38 3 -32", + "mbid": "mb-log-kvrh-10284", + "atom_sequences": "P P Rh Rh Rh", + "atom_sequences_plusplus": "P P Rh Rh Rh 3.37 3.37 6.29 90 90 90", + "crystal_text_llm": "3.4 3.4 6.3\n90 90 90\nP\n0.50 0.00 0.26\nP\n0.00 0.50 0.74\nRh\n0.00 0.00 0.00\nRh\n0.50 0.00 0.63\nRh\n0.00 0.50 0.37", + "slices": "P P Rh Rh Rh 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 3 o o o 1 3 - o o 1 3 - + o 1 3 o o o 1 3 o + o 1 2 o o + 1 2 o + + 1 4 o o o 2 3 o o - 2 3 - o - 2 4 o o o 2 4 o - o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o " + }, + { + "local_env": "I4_1/a\nZr (2a) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nBi (2b) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nO (8f) [O][Bi]1O[Zr]2O[Bi]3O[Zr@](O1)(O2)O3", + "composition": "Bi2O8Zr2", + "cif_symmetrized": "data_ZrBiO4\n_symmetry_space_group_name_H-M I4_1/a\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 10.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 88\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr4 Bi4 O16'\n_cell_volume 307.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 '-x, -y+1/2, -z+1/4'\n 6 'y, -x, -z'\n 7 'x+1/2, y, -z+3/4'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-y+1/2, x, z+3/4'\n 11 '-x, -y, z'\n 12 'y, -x+1/2, z+1/4'\n 13 '-x+1/2, -y, -z+3/4'\n 14 'y+1/2, -x+1/2, -z+1/2'\n 15 'x, y+1/2, -z+1/4'\n 16 '-y, x, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 4 0.0 0.0 0.0 1.0\n Bi Bi1 4 0.0 0.0 0.5 1.0\n O O2 16 0.23 0.26 0.35 1.0\n", + "cif_p1": "data_ZrBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.6\n_cell_length_c 5.33\n_cell_angle_alpha 66.2\n_cell_angle_beta 90.0\n_cell_angle_gamma 66.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr2 Bi2 O8'\n_cell_volume 153.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.12 0.25 0.88 1.0\n Zr Zr1 1 0.88 0.75 0.12 1.0\n Bi Bi2 1 0.62 0.25 0.38 1.0\n Bi Bi3 1 0.38 0.75 0.62 1.0\n O O4 1 0.46 0.04 0.74 1.0\n O O5 1 1.0 0.04 0.22 1.0\n O O6 1 0.26 0.46 0.0 1.0\n O O7 1 0.78 0.46 0.54 1.0\n O O8 1 0.22 0.54 0.46 1.0\n O O9 1 0.74 0.54 1.0 1.0\n O O10 1 0.0 0.96 0.78 1.0\n O O11 1 0.54 0.96 0.26 1.0\n", + "zmatrix": "Zr\nZr 1 6.5\nBi 1 3.8 2 30\nBi 2 3.8 1 30 3 -180\nO 1 2.1 3 33 4 -146\nO 3 2.3 5 121 2 127\nO 3 2.3 6 104 5 -116\nO 3 2.3 4 38 2 45\nO 4 2.3 3 38 1 -45\nO 4 2.3 8 69 9 133\nO 4 2.3 9 104 10 -116\nO 2 2.1 4 33 8 -175", + "mbid": "mb-log-kvrh-10285", + "atom_sequences": "Zr Zr Bi Bi O O O O O O O O", + "atom_sequences_plusplus": "Zr Zr Bi Bi O O O O O O O O 5.33 6.6 5.33 66 90 66", + "crystal_text_llm": "5.3 6.6 5.3\n66 90 66\nZr\n0.12 0.25 0.88\nZr\n0.88 0.75 0.12\nBi\n0.62 0.25 0.38\nBi\n0.38 0.75 0.62\nO\n0.46 0.04 0.74\nO\n1.00 0.04 0.22\nO\n0.26 0.46 0.00\nO\n0.78 0.46 0.54\nO\n0.22 0.54 0.46\nO\n0.74 0.54 1.00\nO\n0.00 0.96 0.78\nO\n0.54 0.96 0.26", + "slices": "Zr Zr Bi Bi O O O O O O O O 0 10 o - o 0 5 - o + 0 7 - o o 0 9 - o o 0 4 o o o 0 11 o - + 0 8 o o o 0 6 o o + 1 9 o o - 1 7 o o o 1 4 o + - 1 11 o o o 1 6 + o o 1 8 + o o 1 10 + o - 1 5 o + o 2 11 o - o 2 4 o o o 2 6 o o o 2 8 o o o 2 5 o o o 2 10 + - o 2 9 o o - 2 7 o o o 3 8 o o o 3 6 o o + 3 5 - + o 3 10 o o o 3 7 o o o 3 9 o o o 3 11 o o o 3 4 o + o 4 10 o - o 4 10 + - o 4 11 o - o 4 11 o - + 4 9 o - o 4 8 o o o 5 8 + - o 5 10 + - - 5 10 + - o 5 11 o - o 5 11 + - o 5 9 o o - 6 10 o o - 6 9 - o - 6 9 o o - 6 11 o - o 6 8 o o - 6 8 o o o 7 10 + - o 7 8 o o o 7 8 + o o 7 11 o o o 7 9 o o - 7 9 o o o " + }, + { + "local_env": "P1\nF (1a) F[Mn][Mn].[Li]F.[Mn]\nLi (1a) [Li]F.[O].[O].[O].[F]\nO (1a) [Li]O[Mn][Mn].[Mn]\nO (1a) [Li][Mn]O[Mn][Mn]\nO (1a) [Mn]O[Mn].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Li]\nF (1a) [Mn][Mn][Mn].[Li]F.[F]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]", + "composition": "F2LiMn3O4", + "cif_symmetrized": "data_LiMn3(O2F)2\n_symmetry_space_group_name_H-M P1\n_cell_length_a 4.93\n_cell_length_b 5.27\n_cell_length_c 5.38\n_cell_angle_alpha 63.22\n_cell_angle_beta 89.16\n_cell_angle_gamma 63.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(O2F)2\n_chemical_formula_sum 'Li1 Mn3 O4 F2'\n_cell_volume 109.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.94 0.22 0.62 1.0\n Mn Mn1 1 0.15 0.71 0.44 1.0\n Mn Mn2 1 0.32 0.32 0.04 1.0\n Mn Mn3 1 0.65 0.7 0.96 1.0\n O O4 1 0.02 0.53 0.25 1.0\n O O5 1 0.3 0.75 0.76 1.0\n O O6 1 0.38 0.88 0.19 1.0\n O O7 1 0.95 0.51 0.76 1.0\n F F8 1 0.57 0.19 0.72 1.0\n F F9 1 0.72 0.18 0.25 1.0\n", + "cif_p1": "data_LiMn3(O2F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.58\n_cell_length_c 4.93\n_cell_angle_alpha 113.63\n_cell_angle_beta 63.94\n_cell_angle_gamma 120.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(O2F)2\n_chemical_formula_sum 'Li1 Mn3 O4 F2'\n_cell_volume 109.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.62 0.94 1.0\n Mn Mn1 1 0.15 0.44 0.15 1.0\n Mn Mn2 1 0.35 0.04 0.32 1.0\n Mn Mn3 1 0.67 0.96 0.65 1.0\n O O4 1 0.07 0.19 0.38 1.0\n O O5 1 0.51 0.76 0.3 1.0\n O O6 1 0.27 0.76 0.95 1.0\n O O7 1 0.78 0.25 0.02 1.0\n F F8 1 0.43 0.25 0.72 1.0\n F F9 1 0.92 0.72 0.57 1.0\n", + "zmatrix": "Li\nMn 1 5.9\nMn 2 3.4 1 43\nMn 1 3.4 2 36 3 170\nO 2 1.9 3 28 4 -100\nO 4 1.9 2 18 5 140\nO 4 2.0 6 94 5 -32\nO 3 2.1 5 108 6 -28\nF 3 2.0 1 22 5 -69\nF 1 1.9 4 35 9 84", + "mbid": "mb-log-kvrh-10287", + "atom_sequences": "Li Mn Mn Mn O O O O F F", + "atom_sequences_plusplus": "Li Mn Mn Mn O O O O F F 5.27 5.58 4.93 113 63 120", + "crystal_text_llm": "5.3 5.6 4.9\n113 63 120\nLi\n0.84 0.62 0.94\nMn\n0.15 0.44 0.15\nMn\n0.35 0.04 0.32\nMn\n0.67 0.96 0.65\nO\n0.07 0.19 0.38\nO\n0.51 0.76 0.30\nO\n0.27 0.76 0.95\nO\n0.78 0.25 0.02\nF\n0.43 0.25 0.72\nF\n0.92 0.72 0.57", + "slices": "Li Mn Mn Mn O O O O F F 0 5 o o + 0 7 o o + 0 9 o o o 0 6 + o o 0 8 o o o 1 7 - o o 1 6 o o - 1 9 - o o 1 8 o o - 1 4 o o o 1 5 o o o 2 9 - - o 2 4 o o o 2 8 o o o 2 6 o - - 2 5 o - o 2 7 o o o 3 5 o o o 3 6 o o o 3 8 o + o 3 7 o + + 3 9 o o o 3 4 + + o " + }, + { + "local_env": "P6_3/mmc\nFe (2c) [Fe]1234[Fe]567[Fe]891[Fe]1%1045[Fe]45%11[Fe@@]%122[Fe@@]34[Fe@@]27[Fe@@]36[Fe@@]48[Fe@@]9%12[Fe]154[Fe]%10%1123", + "composition": "Fe2", + "cif_symmetrized": "data_Fe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe2\n_cell_volume 20.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe2\n_cell_volume 20.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.67 0.33 0.75 1.0\n Fe Fe1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Fe\nFe 1 2.4", + "mbid": "mb-log-kvrh-10305", + "atom_sequences": "Fe Fe", + "atom_sequences_plusplus": "Fe Fe 2.47 2.47 3.9 90 90 119", + "crystal_text_llm": "2.5 2.5 3.9\n90 90 119\nFe\n0.67 0.33 0.75\nFe\n0.33 0.67 0.25", + "slices": "Fe Fe 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "P-6m2\nMg (1a) [Ca]1[Mg][Ca][Mg]1.[Ca]1[Mg][Ca][Mg]1.[Ca]1[Mg][Ca][Mg]1.[Mg]\nCa (1f) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca][Ca][Ca][Ca]\nCa (2g) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca][Ca][Ca][Ca]\nCa (2i) [Ca]1[Ca][Mg]1.[Ca]1[Ca][Ca]1.[Ca][Mg][Ca][Mg][Ca].[Ca][Ca]", + "composition": "Ca5Mg", + "cif_symmetrized": "data_Ca5Mg\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 18.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural Ca5Mg\n_chemical_formula_sum 'Ca5 Mg1'\n_cell_volume 236.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.32 1.0\n Ca Ca1 2 0.67 0.33 0.85 1.0\n Ca Ca2 1 0.67 0.33 0.5 1.0\n Mg Mg3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ca5Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 18.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Mg\n_chemical_formula_sum 'Ca5 Mg1'\n_cell_volume 236.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.33 0.85 1.0\n Ca Ca1 1 0.0 0.0 0.68 1.0\n Ca Ca2 1 0.67 0.33 0.5 1.0\n Ca Ca3 1 0.0 0.0 0.32 1.0\n Ca Ca4 1 0.67 0.33 0.15 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 4.0\nCa 2 4.0 1 113\nCa 3 4.0 2 112 1 180\nCa 4 4.0 3 113 2 -180\nMg 5 3.5 4 108 3 180", + "mbid": "mb-log-kvrh-10308", + "atom_sequences": "Ca Ca Ca Ca Ca Mg", + "atom_sequences_plusplus": "Ca Ca Ca Ca Ca Mg 3.82 3.82 18.74 90 90 120", + "crystal_text_llm": "3.8 3.8 18.7\n90 90 119\nCa\n0.67 0.33 0.85\nCa\n0.00 0.00 0.68\nCa\n0.67 0.33 0.50\nCa\n0.00 0.00 0.32\nCa\n0.67 0.33 0.15\nMg\n0.00 0.00 0.00", + "slices": "Ca Ca Ca Ca Ca Mg 0 1 o o o 0 1 + o o 0 1 + + o 0 5 o o + 0 5 + o + 0 5 + + + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o o 1 2 - - o 1 2 o o o 2 3 o o o 2 3 + o o 2 3 + + o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 3 4 - o o 3 4 - - o 3 4 o o o 4 5 o o o 4 5 + o o 4 5 + + o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o " + }, + { + "local_env": "P2_1\nLi (2a) [Li]S[Li].[Li][S].[S].[S].[S]\nS (2a) [Li][S]([Co])([Co])([Co])[Co]\nS (2a) [Li][S]([Co])([Co])([Li])[Li]\nCo (2a) [S][Co]([S])([S])([S])([S])[S]", + "composition": "Co2Li2S4", + "cif_symmetrized": "data_LiCoS2\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 3.41\n_cell_length_b 4.5\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li2 Co2 S4'\n_cell_volume 119.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.02 0.25 0.88 1.0\n Co Co1 2 0.24 0.25 0.37 1.0\n S S2 2 0.25 0.75 0.44 1.0\n S S3 2 0.26 0.75 0.83 1.0\n", + "cif_p1": "data_LiCoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8\n_cell_length_b 3.41\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li2 Co2 S4'\n_cell_volume 119.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.02 0.25 1.0\n Li Li1 1 0.88 0.98 0.75 1.0\n Co Co2 1 0.37 0.76 0.75 1.0\n Co Co3 1 0.63 0.24 0.25 1.0\n S S4 1 0.17 0.26 0.75 1.0\n S S5 1 0.44 0.75 0.25 1.0\n S S6 1 0.56 0.25 0.75 1.0\n S S7 1 0.83 0.74 0.25 1.0\n", + "zmatrix": "Li\nLi 1 7.1\nCo 1 3.9 2 26\nCo 3 3.5 2 62 1 0\nS 3 2.3 1 35 4 -132\nS 4 2.3 3 41 5 103\nS 3 2.3 4 41 6 -180\nS 4 2.3 2 36 6 91", + "mbid": "mb-log-kvrh-10333", + "atom_sequences": "Li Li Co Co S S S S", + "atom_sequences_plusplus": "Li Li Co Co S S S S 7.8 3.41 4.5 90 90 89", + "crystal_text_llm": "7.8 3.4 4.5\n89 90 89\nLi\n0.12 0.02 0.25\nLi\n0.88 0.98 0.75\nCo\n0.37 0.76 0.75\nCo\n0.63 0.24 0.25\nS\n0.17 0.26 0.75\nS\n0.44 0.75 0.25\nS\n0.56 0.25 0.75\nS\n0.83 0.74 0.25", + "slices": "Li Li Co Co S S S S 0 7 - - o 0 1 - - - 0 1 - - o 0 5 o - o 0 4 o o - 0 4 o o o 1 7 o o o 1 7 o o + 1 6 o + o 1 4 + + o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o o + 2 6 o o o 2 6 o + o 3 5 o - o 3 5 o o o 3 6 o o - 3 6 o o o 3 7 o - o 3 7 o o o " + }, + { + "local_env": "I4/mmm\nPd (1a) [Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be].[Be].[Be].[Be].[Be].[Be].[Pd]\nBe (4f) [Be]1[Be][Be][Be][Be][Be][Pd][Be][Be][Be]1.[Be][Be][Pd]\nBe (4i) [Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Pd].[Be][Be].[Be][Be]\nBe (4j) [Be][Pd][Be][Be][Be][Be][Be][Be][Be][Pd].[Be][Be].[Be]", + "composition": "Be12Pd", + "cif_symmetrized": "data_Be12Pd\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 7.27\n_cell_length_b 7.27\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Be12Pd\n_chemical_formula_sum 'Be24 Pd2'\n_cell_volume 221.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 8 0.0 0.23 0.5 1.0\n Be Be1 8 0.0 0.35 0.0 1.0\n Be Be2 8 0.25 0.25 0.25 1.0\n Pd Pd3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Be12Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 5.55\n_cell_length_c 5.55\n_cell_angle_alpha 81.84\n_cell_angle_beta 67.87\n_cell_angle_gamma 67.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be12Pd\n_chemical_formula_sum 'Be12 Pd1'\n_cell_volume 110.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.5 0.0 0.5 1.0\n Be Be1 1 0.0 0.5 0.0 1.0\n Be Be2 1 0.5 0.5 0.0 1.0\n Be Be3 1 0.0 0.0 0.5 1.0\n Be Be4 1 0.35 0.65 0.65 1.0\n Be Be5 1 0.0 0.35 0.65 1.0\n Be Be6 1 0.0 0.65 0.35 1.0\n Be Be7 1 0.65 0.35 0.35 1.0\n Be Be8 1 0.27 0.23 0.23 1.0\n Be Be9 1 0.5 0.77 0.23 1.0\n Be Be10 1 0.5 0.23 0.77 1.0\n Be Be11 1 0.73 0.77 0.77 1.0\n Pd Pd12 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Be\nBe 1 4.2\nBe 2 2.1 1 60\nBe 1 2.1 2 60 3 180\nBe 3 3.6 1 60 4 110\nBe 1 2.2 4 62 5 10\nBe 6 2.2 3 36 2 -65\nBe 5 2.2 1 36 3 -35\nBe 4 2.1 3 5 1 -90\nBe 3 2.1 7 63 5 -40\nBe 1 2.1 6 63 8 69\nBe 5 2.3 11 101 10 -110\nPd 9 2.7 2 70 4 52", + "mbid": "mb-log-kvrh-10334", + "atom_sequences": "Be Be Be Be Be Be Be Be Be Be Be Be Pd", + "atom_sequences_plusplus": "Be Be Be Be Be Be Be Be Be Be Be Be Pd 4.18 5.55 5.55 81 67 67", + "crystal_text_llm": "4.2 5.6 5.6\n81 67 67\nBe\n0.50 0.00 0.50\nBe\n0.00 0.50 0.00\nBe\n0.50 0.50 0.00\nBe\n0.00 0.00 0.50\nBe\n0.35 0.65 0.65\nBe\n0.00 0.35 0.65\nBe\n0.00 0.65 0.35\nBe\n0.65 0.35 0.35\nBe\n0.27 0.23 0.23\nBe\n0.50 0.77 0.23\nBe\n0.50 0.23 0.77\nBe\n0.73 0.77 0.77\nPd\n0.00 0.00 0.00", + "slices": "Be Be Be Be Be Be Be Be Be Be Be Be Pd 0 9 o - o 0 4 o - o 0 8 o o o 0 3 o o o 0 3 + o o 0 5 o o o 0 6 + - o 0 11 o - o 0 7 o o o 0 10 o o o 0 12 + o o 0 12 o o + 1 5 o o - 1 7 - o o 1 11 - o - 1 2 - o o 1 2 o o o 1 9 - o o 1 10 o o - 1 8 o o o 1 4 o o - 1 6 o o o 1 12 o + o 1 12 o o o 2 10 o o - 2 8 o o o 2 4 o o - 2 6 o o o 2 5 + o - 2 7 o o o 2 11 o o - 2 9 o o o 2 12 + o o 2 12 o + o 3 6 o - o 3 11 - - o 3 7 - o o 3 10 - o o 3 9 o - o 3 4 o - o 3 8 o o o 3 5 o o o 3 12 o o + 3 12 o o o 4 5 o o o 4 5 + o o 4 10 o o o 4 6 o o o 4 6 + o o 4 11 - o o 4 11 o o o 4 12 o + + 4 7 o o o 4 9 o o o 5 10 - o o 5 10 o o o 5 12 o o + 5 7 - o o 5 7 o o o 5 11 - o o 5 8 o o o 5 6 o o o 6 7 - o o 6 7 o o o 6 9 - o o 6 9 o o o 6 11 - o o 6 8 o o o 6 12 o + o 7 8 o o o 7 8 + o o 7 10 o o o 7 12 + o o 7 9 o o o 8 9 o - o 8 10 o o - 8 12 + o o 8 12 o o o 9 11 o o - 9 12 + + o 9 12 o + o 10 11 o - o 10 12 + o + 10 12 o o + 11 12 + + + 11 12 o + + " + }, + { + "local_env": "C2/m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1d) [Li][S].[S].[S].[S].[S].[S]\nNb (2g) [S][Nb]([S])([S])([S])([S])[S]\nLi (2h) [Li][S].[S].[S].[S].[S].[S]\nS (2i) [Li]S([Nb])([Nb])([Li])([Li])[Li]\nS (4j) [Li]S1([Li])([Li])([Li])[Nb][Nb]1", + "composition": "Li4Nb2S6", + "cif_symmetrized": "data_Li2NbS3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 6.13\n_cell_length_b 10.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Li2NbS3\n_chemical_formula_sum 'Li8 Nb4 S12'\n_cell_volume 404.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 4 0.0 0.16 0.5 1.0\n Li Li1 2 0.0 0.0 0.0 1.0\n Li Li2 2 0.0 0.5 0.5 1.0\n Nb Nb3 4 0.0 0.32 0.0 1.0\n S S4 8 0.25 0.33 0.75 1.0\n S S5 4 0.23 0.5 0.23 1.0\n", + "cif_p1": "data_Li2NbS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21\n_cell_length_b 6.21\n_cell_length_c 6.46\n_cell_angle_alpha 80.82\n_cell_angle_beta 99.18\n_cell_angle_gamma 59.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2NbS3\n_chemical_formula_sum 'Li4 Nb2 S6'\n_cell_volume 202.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.84 0.5 1.0\n Li Li1 1 0.16 0.16 0.5 1.0\n Li Li2 1 0.5 0.5 0.5 1.0\n Li Li3 1 0.0 0.0 0.0 1.0\n Nb Nb4 1 0.32 0.32 0.0 1.0\n Nb Nb5 1 0.68 0.68 0.0 1.0\n S S6 1 0.27 0.73 0.77 1.0\n S S7 1 0.42 0.92 0.25 1.0\n S S8 1 0.08 0.58 0.25 1.0\n S S9 1 0.58 0.08 0.75 1.0\n S S10 1 0.92 0.42 0.75 1.0\n S S11 1 0.73 0.27 0.23 1.0\n", + "zmatrix": "Li\nLi 1 7.3\nLi 2 3.7 1 0\nLi 2 3.7 3 118 1 -125\nNb 4 3.5 2 62 3 0\nNb 1 3.7 3 62 5 0\nS 3 2.6 2 90 1 -101\nS 6 2.5 1 45 3 54\nS 5 2.5 2 45 3 -54\nS 2 2.6 3 46 7 -83\nS 1 2.6 3 46 7 83\nS 6 2.6 5 42 3 53", + "mbid": "mb-log-kvrh-10337", + "atom_sequences": "Li Li Li Li Nb Nb S S S S S S", + "atom_sequences_plusplus": "Li Li Li Li Nb Nb S S S S S S 6.21 6.21 6.46 80 99 59", + "crystal_text_llm": "6.2 6.2 6.5\n80 99 59\nLi\n0.84 0.84 0.50\nLi\n0.16 0.16 0.50\nLi\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nNb\n0.32 0.32 0.00\nNb\n0.68 0.68 0.00\nS\n0.27 0.73 0.77\nS\n0.42 0.92 0.25\nS\n0.08 0.58 0.25\nS\n0.58 0.08 0.75\nS\n0.92 0.42 0.75\nS\n0.73 0.27 0.23", + "slices": "Li Li Li Li Nb Nb S S S S S S 0 10 o o o 0 7 o o o 0 9 o + o 0 8 + o o 0 6 + o o 0 11 o + o 1 6 o - o 1 11 - o o 1 10 - o o 1 7 o - o 1 9 o o o 1 8 o o o 2 9 o o o 2 8 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 7 o o o 3 8 o - o 3 9 - o - 3 11 - o o 3 6 o - - 3 7 o - o 3 10 - o - 4 7 o - o 4 10 - o - 4 8 o o o 4 9 o o - 4 11 o o o 4 6 o o - 5 11 o o o 5 6 o o - 5 7 o o o 5 10 o o - 5 8 + o o 5 9 o + - " + }, + { + "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) O1[Cu]234[Pr@]56[Cu]781[Pr@@]2([Pr@]357)[Pr@]468\nPr (2e) [O][Pr]([O])([O])([O])([O])[O].[O].[O].[O]\nO (2e) [Pr]O[Cu]123[Pr]4[Pr]2[Pr]1[Pr]34", + "composition": "CuO4Pr2", + "cif_symmetrized": "data_Pr2CuO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 13.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr4 Cu2 O8'\n_cell_volume 187.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 4 0.0 0.0 0.36 1.0\n Cu Cu1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.18 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Pr2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.07\n_cell_angle_alpha 105.54\n_cell_angle_beta 105.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr2 Cu1 O4'\n_cell_volume 93.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.36 0.36 0.72 1.0\n Pr Pr1 1 0.64 0.64 0.28 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O3 1 0.18 0.18 0.37 1.0\n O O4 1 0.82 0.82 0.63 1.0\n O O5 1 0.5 0.0 0.0 1.0\n O O6 1 0.0 0.5 0.0 1.0\n", + "zmatrix": "Pr\nPr 1 4.0\nCu 2 3.2 1 82\nO 1 2.3 3 0 2 0\nO 2 2.3 1 42 4 -180\nO 3 1.9 2 54 4 -119\nO 3 1.9 2 54 6 -122", + "mbid": "mb-log-kvrh-10345", + "atom_sequences": "Pr Pr Cu O O O O", + "atom_sequences_plusplus": "Pr Pr Cu O O O O 3.79 3.79 7.07 105 105 90", + "crystal_text_llm": "3.8 3.8 7.1\n105 105 90\nPr\n0.36 0.36 0.72\nPr\n0.64 0.64 0.28\nCu\n0.00 0.00 0.00\nO\n0.18 0.18 0.37\nO\n0.82 0.82 0.63\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00", + "slices": "Pr Pr Cu O O O O 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o 2 4 - - - 3 6 o - o 3 6 o o o 3 5 - o o 3 5 o o o 4 5 o + + 4 5 + + + 4 6 + o + 4 6 + + + " + }, + { + "local_env": "Cmcm\nFe (2a) [O][Fe](F)(F)([O])([O])[O]\nO (2c) [Fe]O[Fe].[Fe]\nFe (2c) [O][Fe](F)([O])([O])([O])[O]\nF (2c) [O][Fe]([O])([O])[O].F[Fe].[Fe]\nO (4e) [Fe]O[Fe].[Fe]", + "composition": "F2Fe4O6", + "cif_symmetrized": "data_Fe2O3F\n_symmetry_space_group_name_H-M Cmcm\n_cell_length_a 6.4\n_cell_length_b 6.89\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 63\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe8 O12 F4'\n_cell_volume 264.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z+1/2'\n 4 'x, y, -z+1/2'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z+1/2'\n 8 'x, -y, z+1/2'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 4 0.0 0.0 0.0 1.0\n Fe Fe1 4 0.0 0.47 0.25 1.0\n O O2 8 0.19 0.5 0.0 1.0\n O O3 4 0.0 0.18 0.25 1.0\n F F4 4 0.0 0.2 0.75 1.0\n", + "cif_p1": "data_Fe2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe4 O6 F2'\n_cell_volume 132.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n Fe Fe2 1 0.53 0.47 0.25 1.0\n Fe Fe3 1 0.47 0.53 0.75 1.0\n O O4 1 0.18 0.82 0.75 1.0\n O O5 1 0.31 0.31 0.5 1.0\n O O6 1 0.31 0.31 0.0 1.0\n O O7 1 0.69 0.69 0.0 1.0\n O O8 1 0.69 0.69 0.5 1.0\n O O9 1 0.82 0.18 0.25 1.0\n F F10 1 0.2 0.8 0.25 1.0\n F F11 1 0.8 0.2 0.75 1.0\n", + "zmatrix": "Fe\nFe 1 3.0\nFe 1 3.5 2 65\nFe 3 3.0 2 65 1 170\nO 4 2.0 3 99 2 -90\nO 3 2.0 4 39 2 0\nO 3 2.0 1 26 6 -166\nO 3 2.0 7 78 6 -166\nO 3 2.0 4 39 6 180\nO 3 2.0 6 97 8 180\nF 3 2.3 6 83 8 0\nF 4 2.3 9 83 6 84", + "mbid": "mb-log-kvrh-10348", + "atom_sequences": "Fe Fe Fe Fe O O O O O O F F", + "atom_sequences_plusplus": "Fe Fe Fe Fe O O O O O O F F 4.7 4.7 6.0 90 90 94", + "crystal_text_llm": "4.7 4.7 6.0\n90 90 94\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.53 0.47 0.25\nFe\n0.47 0.53 0.75\nO\n0.18 0.82 0.75\nO\n0.31 0.31 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.69 0.69 0.50\nO\n0.82 0.18 0.25\nF\n0.20 0.80 0.25\nF\n0.80 0.20 0.75", + "slices": "Fe Fe Fe Fe O O O O O O F F 0 7 - - o 0 11 - o - 0 9 - o o 0 4 o - - 0 10 o - o 0 6 o o o 1 8 - - o 1 9 - o o 1 11 - o o 1 10 o - o 1 4 o - o 1 5 o o o 2 6 o o o 2 5 o o o 2 10 o o o 2 9 o o o 2 7 o o o 2 8 o o o 3 5 o o o 3 6 o o + 3 4 o o o 3 11 o o o 3 8 o o o 3 7 o o + " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTh (1b) [O][Th]([O])([O])([O])([O])[O]\nO (3c) [Th]O[Th]", + "composition": "BaO3Th", + "cif_symmetrized": "data_BaThO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaThO3\n_chemical_formula_sum 'Ba1 Th1 O3'\n_cell_volume 97.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Th Th1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaThO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaThO3\n_chemical_formula_sum 'Ba1 Th1 O3'\n_cell_volume 97.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Th Th4 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.5 0.5 1.0\n O O1 1 0.5 0.0 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nTh 1 4.0\nO 2 2.3 1 55\nO 2 2.3 1 55 3 120\nO 2 2.3 3 90 4 90", + "mbid": "mb-log-kvrh-10351", + "atom_sequences": "Ba Th O O O", + "atom_sequences_plusplus": "Ba Th O O O 4.6 4.6 4.6 90 90 90", + "crystal_text_llm": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nTh\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Th O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "I2_13\nNa (4a) [O][Na].[O].[O].[O].[O].[O].[Sn]\nSn (4a) [O][Sn]([O])[O]\nO (6b) [Na][Sn](O[Sn]([Na])[Na])[Na]", + "composition": "Na4O6Sn4", + "cif_symmetrized": "data_Na2Sn2O3\n_symmetry_space_group_name_H-M I2_13\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 199\n_chemical_formula_structural Na2Sn2O3\n_chemical_formula_sum 'Na8 Sn8 O12'\n_cell_volume 485.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y+1/2, z'\n 3 'x, -y, -z+1/2'\n 4 '-x, y+1/2, -z+1/2'\n 5 'z, x, y'\n 6 'z, -x, -y+1/2'\n 7 '-z+1/2, x, -y'\n 8 '-z+1/2, -x, y+1/2'\n 9 'y, z, x'\n 10 '-y+1/2, z, -x'\n 11 '-y, -z+1/2, x'\n 12 'y+1/2, -z+1/2, -x'\n 13 'x+1/2, y+1/2, z+1/2'\n 14 '-x+1/2, -y, z+1/2'\n 15 'x+1/2, -y+1/2, -z'\n 16 '-x+1/2, y, -z'\n 17 'z+1/2, x+1/2, y+1/2'\n 18 'z+1/2, -x+1/2, -y'\n 19 '-z, x+1/2, -y+1/2'\n 20 '-z, -x+1/2, y'\n 21 'y+1/2, z+1/2, x+1/2'\n 22 '-y, z+1/2, -x+1/2'\n 23 '-y+1/2, -z, x+1/2'\n 24 'y, -z, -x+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 8 0.02 0.02 0.02 1.0\n Sn Sn1 8 0.24 0.74 0.76 1.0\n O O2 12 0.0 0.25 0.3 1.0\n", + "cif_p1": "data_Na2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Sn2O3\n_chemical_formula_sum 'Na4 Sn4 O6'\n_cell_volume 242.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.0 0.45 1.0\n Na Na1 1 0.05 0.05 0.05 1.0\n Na Na2 1 0.45 0.5 0.0 1.0\n Na Na3 1 0.0 0.45 0.5 1.0\n Sn Sn4 1 0.97 0.5 0.0 1.0\n Sn Sn5 1 0.5 0.0 0.97 1.0\n Sn Sn6 1 0.53 0.53 0.53 1.0\n Sn Sn7 1 0.0 0.97 0.5 1.0\n O O8 1 0.55 0.3 0.25 1.0\n O O9 1 0.95 0.2 0.75 1.0\n O O10 1 0.75 0.95 0.2 1.0\n O O11 1 0.3 0.25 0.55 1.0\n O O12 1 0.25 0.55 0.3 1.0\n O O13 1 0.2 0.75 0.95 1.0\n", + "zmatrix": "Na\nNa 1 3.6\nNa 2 3.6 1 96\nNa 2 3.6 3 96 1 97\nSn 3 3.5 1 85 2 -150\nSn 1 3.5 4 85 2 -150\nSn 2 3.3 1 59 3 -49\nSn 4 3.5 7 102 3 -65\nO 7 2.1 3 50 1 15\nO 1 2.6 6 78 9 85\nO 3 2.6 5 78 9 120\nO 7 2.1 1 50 4 15\nO 7 2.1 4 50 3 15\nO 4 2.6 8 78 12 85", + "mbid": "mb-log-kvrh-10359", + "atom_sequences": "Na Na Na Na Sn Sn Sn Sn O O O O O O", + "atom_sequences_plusplus": "Na Na Na Na Sn Sn Sn Sn O O O O O O 6.81 6.81 6.81 109 109 109", + "crystal_text_llm": "6.8 6.8 6.8\n109 109 109\nNa\n0.50 0.00 0.45\nNa\n0.05 0.05 0.05\nNa\n0.45 0.50 0.00\nNa\n0.00 0.45 0.50\nSn\n0.97 0.50 0.00\nSn\n0.50 0.00 0.97\nSn\n0.53 0.53 0.53\nSn\n0.00 0.97 0.50\nO\n0.55 0.30 0.25\nO\n0.95 0.20 0.75\nO\n0.75 0.95 0.20\nO\n0.30 0.25 0.55\nO\n0.25 0.55 0.30\nO\n0.20 0.75 0.95", + "slices": "Na Na Na Na Sn Sn Sn Sn O O O O O O 0 13 o - - 0 12 o - o 0 8 o o o 0 11 o o o 0 10 o - o 0 9 o o o 1 10 - - o 1 9 - o - 1 12 o o o 1 13 o - - 1 8 o o o 1 11 o o o 2 11 o o - 2 9 - o - 2 13 o o - 2 12 o o o 2 8 o o o 2 10 o o o 3 8 - o o 3 10 - - o 3 11 o o o 3 9 - o o 3 12 o o o 3 13 o o o 4 9 o o - 4 13 + o - 4 12 + o o 5 13 o - o 5 8 o o + 5 10 o - + 6 11 o o o 6 12 o o o 6 8 o o o 7 10 - o o 7 9 - + o 7 11 o + o " + }, + { + "local_env": "C2/m\nN (2i) [Mg][Mg][Mn]1[Mn][N]1([Mg])[Mg]\nN (2i) [Mg][N]1([Mg])[Mg][Mg][Mg][Mn]1\nMg (2i) [Mn][N][Mg][N][Mn].[N].[N].[N]\nMg (2i) [N][Mg][N].[N].[N]\nMn (2i) [N][Mn](=[N])[N]", + "composition": "Mg4Mn2N4", + "cif_symmetrized": "data_Mg2MnN2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 10.01\n_cell_length_b 4.34\n_cell_length_c 6.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural Mg2MnN2\n_chemical_formula_sum 'Mg8 Mn4 N8'\n_cell_volume 240.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.02 0.0 0.75 1.0\n Mg Mg1 4 0.17 0.5 0.6 1.0\n Mn Mn2 4 0.14 0.5 0.12 1.0\n N N3 4 0.01 0.5 0.78 1.0\n N N4 4 0.18 0.0 0.61 1.0\n", + "cif_p1": "data_Mg2MnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.46\n_cell_length_c 6.33\n_cell_angle_alpha 62.74\n_cell_angle_beta 69.95\n_cell_angle_gamma 66.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2MnN2\n_chemical_formula_sum 'Mg4 Mn2 N4'\n_cell_volume 120.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.25 0.4 1.0\n Mg Mg1 1 0.33 0.75 0.6 1.0\n Mg Mg2 1 0.02 0.71 0.25 1.0\n Mg Mg3 1 0.98 0.29 0.75 1.0\n Mn Mn4 1 0.36 0.15 0.12 1.0\n Mn Mn5 1 0.64 0.85 0.88 1.0\n N N6 1 0.18 0.25 0.39 1.0\n N N7 1 0.82 0.75 0.61 1.0\n N N8 1 0.49 0.25 0.78 1.0\n N N9 1 0.51 0.75 0.22 1.0\n", + "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 60\nMg 2 3.0 1 60 3 180\nMn 1 2.9 3 64 2 173\nMn 2 2.9 4 64 1 -173\nN 5 1.8 3 41 1 60\nN 6 1.8 4 41 2 -60\nN 4 2.2 1 47 2 60\nN 3 2.2 2 47 1 -60", + "mbid": "mb-log-kvrh-10362", + "atom_sequences": "Mg Mg Mg Mg Mn Mn N N N N", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mn Mn N N N N 4.34 5.46 6.33 62 69 66", + "crystal_text_llm": "4.3 5.5 6.3\n62 69 66\nMg\n0.67 0.25 0.40\nMg\n0.33 0.75 0.60\nMg\n0.02 0.71 0.25\nMg\n0.98 0.29 0.75\nMn\n0.36 0.15 0.12\nMn\n0.64 0.85 0.88\nN\n0.18 0.25 0.39\nN\n0.82 0.75 0.61\nN\n0.49 0.25 0.78\nN\n0.51 0.75 0.22", + "slices": "Mg Mg Mg Mg Mn Mn N N N N 0 6 o o o 0 6 + o o 0 8 o o o 0 7 o - o 0 9 o o o 1 8 o o o 1 7 - o o 1 7 o o o 1 6 o + o 1 9 o o o 2 9 - o o 2 9 o o o 2 7 - o o 2 6 o o o 3 8 o o o 3 8 + o o 3 7 o o o 3 6 + o o 4 6 o o o 4 9 o - o 4 8 o o - 5 9 o o + 5 8 o + o 5 7 o o o " + }, + { + "local_env": "Pm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1a) [Os]O[Os]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (1b) [Os]O[Os]", + "composition": "O3OsRb", + "cif_symmetrized": "data_RbOsO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural RbOsO3\n_chemical_formula_sum 'Rb1 Os1 O3'\n_cell_volume 62.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_RbOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbOsO3\n_chemical_formula_sum 'Rb1 Os1 O3'\n_cell_volume 62.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.01 0.0 1.0\n Os Os1 1 0.5 0.51 0.5 1.0\n O O2 1 0.0 0.51 0.5 1.0\n O O3 1 0.5 0.01 0.5 1.0\n O O4 1 0.5 0.51 0.0 1.0\n", + "zmatrix": "Rb\nOs 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", + "mbid": "mb-log-kvrh-10364", + "atom_sequences": "Rb Os O O O", + "atom_sequences_plusplus": "Rb Os O O O 3.97 3.97 3.98 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n89 89 90\nRb\n0.00 0.01 0.00\nOs\n0.50 0.51 0.50\nO\n0.00 0.51 0.50\nO\n0.50 0.01 0.50\nO\n0.50 0.51 0.00", + "slices": "Rb Os O O O 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "P4/nmm\nFe (2a) [Te]1[Fe]2[Te][Fe]32[Fe]1[Te]3.[Fe][Te][Fe]\nTe (2c) [Fe]1[Fe][Fe]2[Fe]1[Te]2", + "composition": "Fe2Te2", + "cif_symmetrized": "data_FeTe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural FeTe\n_chemical_formula_sum 'Fe2 Te2'\n_cell_volume 87.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.0 1.0\n Te Te1 2 0.0 0.5 0.72 1.0\n", + "cif_p1": "data_FeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeTe\n_chemical_formula_sum 'Fe2 Te2'\n_cell_volume 87.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.75 0.0 1.0\n Fe Fe1 1 0.75 0.25 0.0 1.0\n Te Te2 1 0.75 0.75 0.72 1.0\n Te Te3 1 0.25 0.25 0.28 1.0\n", + "zmatrix": "Fe\nFe 1 2.6\nTe 1 5.0 2 75\nTe 1 2.6 2 60 3 -51", + "mbid": "mb-log-kvrh-10366", + "atom_sequences": "Fe Fe Te Te", + "atom_sequences_plusplus": "Fe Fe Te Te 3.66 3.66 6.51 90 90 90", + "crystal_text_llm": "3.7 3.7 6.5\n90 90 90\nFe\n0.25 0.75 0.00\nFe\n0.75 0.25 0.00\nTe\n0.75 0.75 0.72\nTe\n0.25 0.25 0.28", + "slices": "Fe Fe Te Te 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o - 0 2 o o - 0 3 o o o 0 3 o + o 1 3 o o o 1 3 + o o 1 2 o - - 1 2 o o - " + }, + { + "local_env": "Pmmn\nCo (2a) [O][Co]([O])([O])[O].[O].[O]\nO (2b) [Cu]O[Cu].[Co].[Co]\nO (4e) [Cu]O[Cu].[Co][Cu].[Co]\nCu (4e) [O][Cu]([O])([O])[O]", + "composition": "Co2Cu4O6", + "cif_symmetrized": "data_CoCu2O3\n_symmetry_space_group_name_H-M Pmmn\n_cell_length_a 3.94\n_cell_length_b 9.63\n_cell_length_c 3.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 59\n_chemical_formula_structural CoCu2O3\n_chemical_formula_sum 'Co2 Cu4 O6'\n_cell_volume 127.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 'x+1/2, -y+1/2, -z'\n 4 '-x+1/2, y+1/2, -z'\n 5 '-x+1/2, -y+1/2, -z'\n 6 'x+1/2, y+1/2, -z'\n 7 '-x, y, z'\n 8 'x, -y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.81 1.0\n Cu Cu1 4 0.0 0.34 0.69 1.0\n O O2 4 0.0 0.16 0.39 1.0\n O O3 2 0.0 0.5 0.01 1.0\n", + "cif_p1": "data_CoCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.94\n_cell_length_c 9.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCu2O3\n_chemical_formula_sum 'Co2 Cu4 O6'\n_cell_volume 127.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co6 1 0.69 0.75 0.75 1.0\n Co Co7 1 0.31 0.25 0.25 1.0\n Cu Cu8 1 0.19 0.25 0.91 1.0\n Cu Cu9 1 0.19 0.25 0.59 1.0\n Cu Cu10 1 0.81 0.75 0.09 1.0\n Cu Cu11 1 0.81 0.75 0.41 1.0\n O O0 1 0.89 0.25 0.41 1.0\n O O1 1 0.89 0.25 0.09 1.0\n O O2 1 0.11 0.75 0.59 1.0\n O O3 1 0.11 0.75 0.91 1.0\n O O4 1 0.49 0.75 0.25 1.0\n O O5 1 0.51 0.25 0.75 1.0\n", + "zmatrix": "Co\nCo 1 5.4\nCu 1 3.0 2 95\nCu 1 3.0 3 63 2 3\nCu 2 3.0 4 126 1 -7\nCu 2 3.0 5 63 1 -3\nO 6 2.0 2 55 4 72\nO 5 2.0 2 55 7 77\nO 4 2.0 1 55 6 -72\nO 3 2.0 1 55 9 -77\nO 5 1.9 6 34 2 49\nO 3 1.9 4 34 1 -49", + "mbid": "mb-log-kvrh-10382", + "atom_sequences": "Co Co Cu Cu Cu Cu O O O O O O", + "atom_sequences_plusplus": "Co Co Cu Cu Cu Cu O O O O O O 3.35 3.94 9.63 90 90 90", + "crystal_text_llm": "3.3 3.9 9.6\n90 90 90\nCo\n0.69 0.75 0.75\nCo\n0.31 0.25 0.25\nCu\n0.19 0.25 0.91\nCu\n0.19 0.25 0.59\nCu\n0.81 0.75 0.09\nCu\n0.81 0.75 0.41\nO\n0.89 0.25 0.41\nO\n0.89 0.25 0.09\nO\n0.11 0.75 0.59\nO\n0.11 0.75 0.91\nO\n0.49 0.75 0.25\nO\n0.51 0.25 0.75", + "slices": "Co Co Cu Cu Cu Cu O O O O O O 0 11 o o o 0 11 o + o 0 8 + o o 0 9 + o o 1 7 - o o 1 6 - o o 1 10 o - o 1 10 o o o 2 9 o - o 2 9 o o o 2 7 - o + 2 11 o o o 3 8 o - o 3 8 o o o 3 6 - o o 3 11 o o o 4 10 o o o 4 7 o o o 4 7 o + o 4 9 + o - 5 10 o o o 5 6 o o o 5 6 o + o 5 8 + o o " + }, + { + "local_env": "R-3m\nLa (1a) [O][La]([O])([O])([O])([O])[O]\nTm (1b) [O][Tm]([O])([O])([O])([O])[O]\nO (2c) [La]1[La]2[La]1[Tm]2.[Tm]O[Tm]", + "composition": "LaO2Tm", + "cif_symmetrized": "data_LaTmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 18.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural LaTmO2\n_chemical_formula_sum 'La3 Tm3 O6'\n_cell_volume 184.22\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 3 0.0 0.0 0.0 1.0\n Tm Tm1 3 -0.0 -0.0 0.5 1.0\n O O2 6 0.0 0.0 0.23 1.0\n", + "cif_p1": "data_LaTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 6.33\n_cell_length_c 3.44\n_cell_angle_alpha 105.76\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTmO2\n_chemical_formula_sum 'La1 Tm1 O2'\n_cell_volume 61.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.23 0.69 0.23 1.0\n O O3 1 0.77 0.31 0.77 1.0\n", + "zmatrix": "La\nTm 1 3.6\nO 2 2.3 1 87\nO 2 2.3 1 93 3 180", + "mbid": "mb-log-kvrh-10396", + "atom_sequences": "La Tm O O", + "atom_sequences_plusplus": "La Tm O O 3.44 6.33 3.44 105 60 105", + "crystal_text_llm": "3.4 6.3 3.4\n105 59 105\nLa\n0.00 0.00 0.00\nTm\n0.50 0.50 0.50\nO\n0.23 0.69 0.23\nO\n0.77 0.31 0.77", + "slices": "La Tm O O 0 2 - - o 0 2 o - - 0 2 o - o 0 3 - o - 0 3 - o o 0 3 o o - 1 3 - o o 1 3 o o - 1 3 o o o 1 2 o o o 1 2 o o + 1 2 + o o " + }, + { + "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (3c) [Os]O[Os]", + "composition": "BaO3Os", + "cif_symmetrized": "data_BaOsO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural BaOsO3\n_chemical_formula_sum 'Ba1 Os1 O3'\n_cell_volume 67.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_BaOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaOsO3\n_chemical_formula_sum 'Ba1 Os1 O3'\n_cell_volume 67.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Ba\nOs 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", + "mbid": "mb-log-kvrh-10399", + "atom_sequences": "Ba Os O O O", + "atom_sequences_plusplus": "Ba Os O O O 4.06 4.06 4.06 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Ba Os O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nNi (2c) [O][Ni]([O])([O])([O])([O])[O]\nO (6f) [Fe]O[Ni].[Fe][Ni]", + "composition": "Fe2Ni2O6", + "cif_symmetrized": "data_FeNiO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 13.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe6 Ni6 O18'\n_cell_volume 303.68\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 6 0.0 0.0 0.15 1.0\n Ni Ni1 6 0.0 0.0 0.36 1.0\n O O2 18 0.02 0.31 0.75 1.0\n", + "cif_p1": "data_FeNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 55.29\n_cell_angle_beta 55.29\n_cell_angle_gamma 55.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe2 Ni2 O6'\n_cell_volume 101.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.15 0.15 0.15 1.0\n Fe Fe1 1 0.85 0.85 0.85 1.0\n Ni Ni2 1 0.36 0.36 0.36 1.0\n Ni Ni3 1 0.64 0.64 0.64 1.0\n O O4 1 0.05 0.77 0.44 1.0\n O O5 1 0.56 0.95 0.23 1.0\n O O6 1 0.23 0.56 0.95 1.0\n O O7 1 0.77 0.44 0.05 1.0\n O O8 1 0.44 0.05 0.77 1.0\n O O9 1 0.95 0.23 0.56 1.0\n", + "zmatrix": "Fe\nFe 1 9.6\nNi 1 2.8 2 0\nNi 2 2.8 3 0 1 -90\nO 3 2.0 4 64 1 90\nO 4 2.0 5 53 3 102\nO 4 2.0 5 53 6 156\nO 3 2.0 6 53 5 156\nO 3 2.0 7 53 5 -156\nO 4 2.0 8 53 9 68", + "mbid": "mb-log-kvrh-10401", + "atom_sequences": "Fe Fe Ni Ni O O O O O O", + "atom_sequences_plusplus": "Fe Fe Ni Ni O O O O O O 5.44 5.44 5.44 55 55 55", + "crystal_text_llm": "5.4 5.4 5.4\n55 55 55\nFe\n0.15 0.15 0.15\nFe\n0.85 0.85 0.85\nNi\n0.36 0.36 0.36\nNi\n0.64 0.64 0.64\nO\n0.05 0.77 0.44\nO\n0.56 0.95 0.23\nO\n0.23 0.56 0.95\nO\n0.77 0.44 0.05\nO\n0.44 0.05 0.77\nO\n0.95 0.23 0.56", + "slices": "Fe Fe Ni Ni O O O O O O 0 4 o - o 0 7 - o o 0 9 - o o 0 8 o o - 0 5 o - o 0 6 o o - 1 7 o o + 1 8 o + o 1 5 o o + 1 4 + o o 1 6 + o o 1 9 o + o 2 9 - o o 2 8 o o o 2 6 o o - 2 4 o o o 2 5 o - o 2 7 o o o 3 6 o o o 3 8 o + o 3 9 o o o 3 7 o o + 3 5 o o o 3 4 + o o " + }, + { + "local_env": "R-3\nSc (1a) [O][Sc]([O])([O])([O])([O])[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nSc (2c) [O][Sc]([O])([O])([O])([O])[O]\nO (6f) [Sc]O[Sc][Sc][Sc]", + "composition": "O6Sc4", + "cif_symmetrized": "data_Sc2O3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 14.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc12 O18'\n_cell_volume 379.23\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 6 0.0 0.0 0.3 1.0\n Sc Sc1 3 -0.0 0.0 0.5 1.0\n Sc Sc2 3 0.0 0.0 0.0 1.0\n O O3 18 0.02 0.31 0.59 1.0\n", + "cif_p1": "data_Sc2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.86\n_cell_length_c 5.43\n_cell_angle_alpha 117.62\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc4 O6'\n_cell_volume 126.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.3 0.9 0.3 1.0\n Sc Sc2 1 0.5 0.5 0.5 1.0\n Sc Sc3 1 0.7 0.1 0.7 1.0\n O O4 1 0.29 0.78 0.61 1.0\n O O5 1 0.39 0.22 0.12 1.0\n O O6 1 0.12 0.22 0.71 1.0\n O O7 1 0.88 0.78 0.29 1.0\n O O8 1 0.61 0.78 0.88 1.0\n O O9 1 0.71 0.22 0.39 1.0\n", + "zmatrix": "Sc\nSc 1 4.4\nSc 2 3.7 1 58\nSc 3 3.7 1 110 2 -180\nO 2 2.1 3 29 1 117\nO 1 2.1 3 21 5 129\nO 3 2.1 6 82 5 97\nO 3 2.1 5 82 6 97\nO 3 2.1 8 82 5 -83\nO 4 2.1 3 29 7 118", + "mbid": "mb-log-kvrh-10411", + "atom_sequences": "Sc Sc Sc Sc O O O O O O", + "atom_sequences_plusplus": "Sc Sc Sc Sc O O O O O O 5.43 5.86 5.43 117 60 117", + "crystal_text_llm": "5.4 5.9 5.4\n117 59 117\nSc\n0.00 0.00 0.00\nSc\n0.30 0.90 0.30\nSc\n0.50 0.50 0.50\nSc\n0.70 0.10 0.70\nO\n0.29 0.78 0.61\nO\n0.39 0.22 0.12\nO\n0.12 0.22 0.71\nO\n0.88 0.78 0.29\nO\n0.61 0.78 0.88\nO\n0.71 0.22 0.39", + "slices": "Sc Sc Sc Sc O O O O O O 0 8 - - - 0 7 - - o 0 9 - o o 0 4 o - - 0 6 o o - 0 5 o o o 1 7 - o o 1 5 o + o 1 6 o + o 1 8 o o - 1 4 o o o 1 9 o + o 2 5 o o o 2 6 o o o 2 4 o o o 2 9 o o o 2 7 o o o 2 8 o o o 3 4 o - o 3 9 o o o 3 5 o o + 3 7 o - o 3 8 o - o 3 6 + o o " + }, + { + "local_env": "C2\nO (1a) [Fe]1[Fe][Fe]1O[Fe]1[Fe][Fe]1\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Fe]O[Fe]([Li])[Li].[Fe]\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]", + "composition": "Fe2LiO3", + "cif_symmetrized": "data_LiFe2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiFe2O3\n_chemical_formula_sum 'Li1 Fe2 O3'\n_cell_volume 59.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Fe Fe1 2 0.33 0.67 0.18 1.0\n O O2 2 0.33 0.67 0.68 1.0\n O O3 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_LiFe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.04\n_cell_length_c 7.45\n_cell_angle_alpha 89.57\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe2O3\n_chemical_formula_sum 'Li1 Fe2 O3'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.5 1.0\n Fe Fe1 1 0.33 0.66 0.18 1.0\n Fe Fe2 1 0.66 0.34 0.82 1.0\n O O3 1 0.34 0.66 0.68 1.0\n O O4 1 0.99 0.0 0.0 1.0\n O O5 1 0.68 0.34 0.32 1.0\n", + "zmatrix": "Li\nFe 1 4.2\nFe 1 3.0 2 88\nO 3 2.0 1 95 2 0\nO 1 3.7 2 55 4 180\nO 2 2.1 1 4 5 -17", + "mbid": "mb-log-kvrh-10436", + "atom_sequences": "Li Fe Fe O O O", + "atom_sequences_plusplus": "Li Fe Fe O O O 3.03 3.04 7.45 89 90 119", + "crystal_text_llm": "3.0 3.0 7.5\n89 90 119\nLi\n1.00 0.00 0.50\nFe\n0.33 0.66 0.18\nFe\n0.66 0.34 0.82\nO\n0.34 0.66 0.68\nO\n0.99 0.00 0.00\nO\n0.68 0.34 0.32", + "slices": "Li Fe Fe O O O 0 3 o - o 0 3 + - o 0 3 + o o 0 5 o o o 0 5 o - o 0 5 + o o 1 4 - o o 1 4 - + o 1 4 o + o 1 5 - o o 1 5 o o o 1 5 o + o 2 4 - o + 2 4 o + + 2 4 o o + 2 3 o o o 2 3 o - o 2 3 + o o " + }, + { + "local_env": "Amm2\nFe (1a) [O][Fe](F)(F)([O])([O])[O]\nO (1b) [Fe]O[Fe].[Fe]\nFe (1b) [O][Fe](F)([O])([O])([O])[O]\nF (1b) [O][Fe]([O])([O])[O].[O][Fe](F)[O].[O][Fe][O]\nO (2d) [Fe]O[Fe].[Fe]", + "composition": "FFe2O3", + "cif_symmetrized": "data_Fe2O3F\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 3.01\n_cell_length_b 6.41\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe4 O6 F2'\n_cell_volume 133.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.0 0.02 1.0\n Fe Fe1 2 0.5 0.0 0.48 1.0\n O O2 4 0.0 0.19 0.5 1.0\n O O3 2 0.5 0.0 0.19 1.0\n F F4 2 0.5 0.0 0.81 1.0\n", + "cif_p1": "data_Fe2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe2 O3 F1'\n_cell_volume 66.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.02 0.98 0.0 1.0\n Fe Fe1 1 0.48 0.52 0.5 1.0\n O O2 1 0.19 0.81 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n F F5 1 0.81 0.19 0.5 1.0\n", + "zmatrix": "Fe\nFe 1 3.5\nO 1 1.9 2 26\nO 2 2.0 3 94 1 -39\nO 2 2.0 4 78 3 -93\nF 2 2.3 5 86 4 87", + "mbid": "mb-log-kvrh-10438", + "atom_sequences": "Fe Fe O O O F", + "atom_sequences_plusplus": "Fe Fe O O O F 4.71 4.71 3.01 90 90 94", + "crystal_text_llm": "4.7 4.7 3.0\n90 90 94\nFe\n0.02 0.98 0.00\nFe\n0.48 0.52 0.50\nO\n0.19 0.81 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nF\n0.81 0.19 0.50", + "slices": "Fe Fe O O O F 0 4 - o o 0 5 - + - 0 5 - + o 0 2 o o - 0 2 o o o 0 3 o + o 1 3 o o o 1 3 o o + 1 2 o o o 1 5 o o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "I-4\nFe (1a) F[Fe](F)(F)F\nLi (1b) [Li]F.[F].[F].[F]\nLi (1d) [Li]F.[F].[F].[F]\nF (4g) [Li]F.[Li].[Fe]", + "composition": "F4FeLi2", + "cif_symmetrized": "data_Li2FeF4\n_symmetry_space_group_name_H-M I-4\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 8.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 82\n_chemical_formula_structural Li2FeF4\n_chemical_formula_sum 'Li4 Fe2 F8'\n_cell_volume 199.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x+1/2, y+1/2, z+1/2'\n 6 'y+1/2, -x+1/2, -z+1/2'\n 7 '-x+1/2, -y+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.0 0.0 0.5 1.0\n Li Li1 2 0.0 0.5 0.75 1.0\n Fe Fe2 2 0.0 0.0 0.0 1.0\n F F3 8 0.21 0.28 0.61 1.0\n", + "cif_p1": "data_Li2FeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.42\n_cell_length_c 4.89\n_cell_angle_alpha 63.22\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeF4\n_chemical_formula_sum 'Li2 Fe1 F4'\n_cell_volume 99.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.5 1.0\n Li Li1 1 0.75 0.5 0.75 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n F F3 1 0.4 0.22 0.11 1.0\n F F4 1 0.67 0.78 0.4 1.0\n F F5 1 0.81 0.22 0.67 1.0\n F F6 1 0.11 0.78 0.81 1.0\n", + "zmatrix": "Li\nLi 1 3.2\nFe 1 3.5 2 123\nF 1 1.9 3 29 2 -56\nF 2 1.9 4 63 1 -178\nF 2 1.9 1 33 5 -136\nF 5 3.4 2 98 6 141", + "mbid": "mb-log-kvrh-10454", + "atom_sequences": "Li Li Fe F F F F", + "atom_sequences_plusplus": "Li Li Fe F F F F 4.89 5.42 4.89 63 90 116", + "crystal_text_llm": "4.9 5.4 4.9\n63 90 116\nLi\n0.50 0.00 0.50\nLi\n0.75 0.50 0.75\nFe\n0.00 0.00 0.00\nF\n0.40 0.22 0.11\nF\n0.67 0.78 0.40\nF\n0.81 0.22 0.67\nF\n0.11 0.78 0.81", + "slices": "Li Li Fe F F F F 0 6 o - o 0 3 o o o 0 4 o - o 0 5 o o o 1 3 o o + 1 4 o o o 1 5 o o o 1 6 + o o 2 4 - - o 2 5 - o - 2 6 o - - 2 3 o o o " + }, + { + "local_env": "Pm-3m\nRh (1a) [Mn@]123[Mn@]45[Mn@@]63[Mn]378[Mn@@]92[Mn@]21[Mn@]14[Mn]4%105[Mn]567[Rh]6784[Mn]421[Mn]396[Mn]%10574\nN (1b) [Mn][N@]12[Mn]3[Mn]4[Mn@@]52[Mn]1[Mn@@]345\nMn (3c) [N][Mn][N]", + "composition": "Mn3NRh", + "cif_symmetrized": "data_Mn3RhN\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Mn3RhN\n_chemical_formula_sum 'Mn3 Rh1 N1'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Mn3RhN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3RhN\n_chemical_formula_sum 'Mn3 Rh1 N1'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nMn 1 2.8 2 60\nRh 1 2.8 2 60 3 -71\nN 1 2.0 2 45 3 55", + "mbid": "mb-log-kvrh-10456", + "atom_sequences": "Mn Mn Mn Rh N", + "atom_sequences_plusplus": "Mn Mn Mn Rh N 3.9 3.9 3.9 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", + "slices": "Mn Mn Mn Rh N 0 4 o o - 0 4 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o " + }, + { + "local_env": "Amm2\nAl (1a) [Al]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Al][Mg][Mg][Al]\nBi (1b) [Mg]1[Mg]=[Mg][Mg]=[Bi]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al].[Al]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Al]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg].[Al]\nMg (2e) [Mg][Bi][Mg][Mg][Bi][Mg][Mg].[Mg][Mg][Al].[Mg][Mg][Al]", + "composition": "AlBiMg6", + "cif_symmetrized": "data_Mg6AlBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.32\n_cell_length_b 6.29\n_cell_length_c 11.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6AlBi\n_chemical_formula_sum 'Mg12 Al2 Bi2'\n_cell_volume 371.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Al Al4 2 0.0 0.0 0.84 1.0\n Bi Bi5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6AlBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 6.37\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlBi\n_chemical_formula_sum 'Mg6 Al1 Bi1'\n_cell_volume 185.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Al Al6 1 0.16 0.34 0.25 1.0\n Bi Bi7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.2 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.2 4 89 3 136\nMg 4 3.2 5 30 2 -89\nAl 1 3.1 3 60 4 -71\nBi 6 3.1 4 60 5 0", + "mbid": "mb-log-kvrh-10460", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Al Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Al Bi 6.37 6.37 5.32 90 90 120", + "crystal_text_llm": "6.4 6.4 5.3\n90 90 120\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25\nBi\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Al Bi 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "Pm-3m\nEu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (3c) [Zr]O[Zr]", + "composition": "EuO3Zr", + "cif_symmetrized": "data_EuZrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuZrO3\n_chemical_formula_sum 'Eu1 Zr1 O3'\n_cell_volume 73.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_EuZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZrO3\n_chemical_formula_sum 'Eu1 Zr1 O3'\n_cell_volume 73.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 1.0 1.0 1.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "zmatrix": "Eu\nZr 1 3.6\nO 2 2.1 1 125\nO 2 2.1 3 90 1 135\nO 2 2.1 4 90 3 -90", + "mbid": "mb-log-kvrh-10483", + "atom_sequences": "Eu Zr O O O", + "atom_sequences_plusplus": "Eu Zr O O O 4.2 4.2 4.2 90 90 90", + "crystal_text_llm": "4.2 4.2 4.2\n90 89 89\nEu\n1.00 1.00 1.00\nZr\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", + "slices": "Eu Zr O O O 0 2 + o o 0 2 + o + 0 2 + + o 0 2 + + + 0 4 o o + 0 4 o + + 0 4 + o + 0 4 + + + 0 3 o + o 0 3 o + + 0 3 + + o 0 3 + + + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o " + }, + { + "local_env": "R-3m\nBi (1a) [Te][Bi]([Te])[Te].[Te].[Te].[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Bi][Te][Bi].[Tl].[Tl].[Tl].[Bi]", + "composition": "BiTe2Tl", + "cif_symmetrized": "data_TlBiTe2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 24.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural TlBiTe2\n_chemical_formula_sum 'Tl3 Bi3 Te6'\n_cell_volume 438.7\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 3 -0.0 -0.0 0.5 1.0\n Bi Bi1 3 0.0 0.0 0.0 1.0\n Te Te2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_TlBiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 8.43\n_cell_angle_alpha 74.2\n_cell_angle_beta 74.2\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBiTe2\n_chemical_formula_sum 'Tl1 Bi1 Te2'\n_cell_volume 146.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.5 1.0\n Bi Bi1 1 0.0 0.0 0.0 1.0\n Te Te2 1 0.26 0.26 0.22 1.0\n Te Te3 1 0.74 0.74 0.78 1.0\n", + "zmatrix": "Tl\nBi 1 6.6\nTe 2 3.2 1 3\nTe 1 3.5 3 180 2 -24", + "mbid": "mb-log-kvrh-10495", + "atom_sequences": "Tl Bi Te Te", + "atom_sequences_plusplus": "Tl Bi Te Te 4.59 4.59 8.43 74 74 60", + "crystal_text_llm": "4.6 4.6 8.4\n74 74 60\nTl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nTe\n0.26 0.26 0.22\nTe\n0.74 0.74 0.78", + "slices": "Tl Bi Te Te 0 2 o o o 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 o - - 1 3 - o - 1 2 o - o 1 2 - o o 1 2 o o o " + }, + { + "local_env": "Cmmm\nH (1a) [Fe@@]123[Ti@]45[Ti@@]62[Ti@@]21[Ti@]34[FeH]562\nH (1c) [Fe]12[Fe@]34[Ti@@]51[Fe@@]14[Ti@]23[Fe@H]51\nH (2e) [Fe@@]123[Ti@]45[Ti@@]62[Ti@@]21[Ti@]34[FeH]562\nFe (2g) [FeH5]\nTi (2j) [H].[TiH6]", + "composition": "Fe2H4Ti2", + "cif_symmetrized": "data_TiFeH2\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.14\n_cell_length_b 7.03\n_cell_length_c 2.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural TiFeH2\n_chemical_formula_sum 'Ti4 Fe4 H8'\n_cell_volume 120.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.22 0.5 1.0\n Fe Fe1 4 0.2 0.5 0.0 1.0\n H H2 4 0.25 0.25 0.0 1.0\n H H3 2 0.0 0.0 0.0 1.0\n H H4 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_TiFeH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 2.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeH2\n_chemical_formula_sum 'Ti2 Fe2 H4'\n_cell_volume 60.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.72 0.78 0.5 1.0\n Ti Ti1 1 0.28 0.22 0.5 1.0\n Fe Fe2 1 0.8 0.29 0.0 1.0\n Fe Fe3 1 0.2 0.71 0.0 1.0\n H H4 1 0.0 0.0 0.0 1.0\n H H5 1 0.5 0.0 0.0 1.0\n H H6 1 0.5 0.5 0.0 1.0\n H H7 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Ti\nTi 1 3.1\nFe 1 2.7 2 56\nFe 2 2.7 1 56 3 -104\nH 2 2.1 4 85 3 -103\nH 3 1.8 2 49 5 -36\nH 4 1.8 3 0 2 -42\nH 4 1.9 2 47 7 -171", + "mbid": "mb-log-kvrh-10501", + "atom_sequences": "Ti Ti Fe Fe H H H H", + "atom_sequences_plusplus": "Ti Ti Fe Fe H H H H 4.67 4.67 2.78 90 90 97", + "crystal_text_llm": "4.7 4.7 2.8\n90 90 97\nTi\n0.72 0.78 0.50\nTi\n0.28 0.22 0.50\nFe\n0.80 0.29 0.00\nFe\n0.20 0.71 0.00\nH\n0.00 0.00 0.00\nH\n0.50 0.00 0.00\nH\n0.50 0.50 0.00\nH\n0.00 0.50 0.50", + "slices": "Ti Ti Fe Fe H H H H 0 6 o o o 0 6 o o + 0 5 o + o 0 5 o + + 0 7 + o o 0 4 + + o 0 4 + + + 1 4 o o o 1 4 o o + 1 7 o o o 1 5 o o o 1 5 o o + 1 6 o o o 1 6 o o + 2 5 o o o 2 6 o o o 2 4 + o o 2 7 + o - 2 7 + o o 3 7 o o - 3 7 o o o 3 4 o + o 3 6 o o o 3 5 o + o " + }, + { + "local_env": "P-3m1\nO (1a) O1[Lu]234[Lu]561O[Lu@@]14[Lu@@]4(O3)[Lu@@](O5)([Lu@]6(O2)O4)O1\nO (2d) [Lu]O[Lu]1O[Lu]O[Lu]O1\nLu (2d) [O][Lu]([O])([O])([O])([O])[O].[O]", + "composition": "Lu2O3", + "cif_symmetrized": "data_Lu2O3\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Lu2O3\n_chemical_formula_sum 'Lu2 O3'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 2 0.33 0.67 0.25 1.0\n O O1 2 0.33 0.67 0.65 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Lu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2O3\n_chemical_formula_sum 'Lu2 O3'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.67 0.33 0.75 1.0\n Lu Lu4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.35 1.0\n O O1 1 0.33 0.67 0.65 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Lu\nLu 1 3.5\nO 2 2.1 1 38\nO 1 2.1 2 38 3 -180\nO 2 2.5 3 77 4 -133", + "mbid": "mb-log-kvrh-10515", + "atom_sequences": "Lu Lu O O O", + "atom_sequences_plusplus": "Lu Lu O O O 3.57 3.57 5.77 90 90 120", + "crystal_text_llm": "3.6 3.6 5.8\n90 90 119\nLu\n0.67 0.33 0.75\nLu\n0.33 0.67 0.25\nO\n0.67 0.33 0.35\nO\n0.33 0.67 0.65\nO\n0.00 0.00 0.00", + "slices": "Lu Lu O O O 0 4 o o + 0 4 + o + 0 4 + + + 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 o + o 1 4 o o o 1 4 + + o 1 3 o o o 2 4 + o o 2 4 + + o 2 4 o o o 3 4 + + + 3 4 o + + 3 4 o o + " + }, + { + "local_env": "Cmmm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nNi (2f) [O][Ni]([O])([O])([O])([O])[O]\nO (2h) O1[Ni][Cu@]23[Cu@]([Ni]1)([Ni]2)[Ni]3\nO (2i) [Ni]O[Ni][Cu]([Ni])([Ni])[Ni]", + "composition": "CuNi3O4", + "cif_symmetrized": "data_CuNi3O4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 5.98\n_cell_length_b 8.5\n_cell_length_c 2.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CuNi3O4\n_chemical_formula_sum 'Cu2 Ni6 O8'\n_cell_volume 151.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 2 0.0 0.5 0.0 1.0\n Ni Ni1 4 0.25 0.25 0.5 1.0\n Ni Ni2 2 0.0 0.0 0.0 1.0\n O O3 4 0.0 0.25 0.0 1.0\n O O4 4 0.25 0.0 0.5 1.0\n", + "cif_p1": "data_CuNi3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 5.2\n_cell_length_c 5.2\n_cell_angle_alpha 70.25\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuNi3O4\n_chemical_formula_sum 'Cu1 Ni3 O4'\n_cell_volume 75.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.0 0.75 0.75 1.0\n O O5 1 0.5 0.75 0.25 1.0\n O O6 1 0.5 0.25 0.75 1.0\n O O7 1 0.0 0.25 0.25 1.0\n", + "zmatrix": "Cu\nNi 1 3.0\nNi 2 3.0 1 60\nNi 2 3.0 3 60 1 -110\nO 1 2.2 2 135 3 125\nO 2 2.1 1 45 5 -1\nO 3 2.1 1 45 5 1\nO 4 2.1 2 45 3 55", + "mbid": "mb-log-kvrh-10526", + "atom_sequences": "Cu Ni Ni Ni O O O O", + "atom_sequences_plusplus": "Cu Ni Ni Ni O O O O 2.98 5.2 5.2 70 90 90", + "crystal_text_llm": "3.0 5.2 5.2\n70 90 90\nCu\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nO\n0.00 0.75 0.75\nO\n0.50 0.75 0.25\nO\n0.50 0.25 0.75\nO\n0.00 0.25 0.25", + "slices": "Cu Ni Ni Ni O O O O 0 6 - o o 0 6 o o o 0 5 - o o 0 5 o o o 0 7 o o o 0 4 o o o 1 7 o o o 1 7 + o o 1 4 o o - 1 4 + o - 1 6 o o - 1 5 o o o 2 4 o - o 2 4 + - o 2 7 o o o 2 7 + o o 2 5 o - o 2 6 o o o 3 5 - - o 3 5 o - o 3 6 - o - 3 6 o o - 3 4 o - - 3 7 o o o " + }, + { + "local_env": "Pm-3m\nNi (1a) [Au@]123[Au@]45[Au@]63[Au]378[Au@@]92[Au@@]21[Au@@]14[Au]4%105[Au]567[Ni]6784[Au]421[Au]396[Au]%10574\nAu (3c) [Au]1234[Ni]567[Au]893[Au]3%1045[Ni]451[Au]123[Au@]28[Ni@]31[Au@@]15[Au@@]64[Au@@]47[Ni@@]92[Au]%10314", + "composition": "Au3Ni", + "cif_symmetrized": "data_NiAu3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NiAu3\n_chemical_formula_sum 'Ni1 Au3'\n_cell_volume 65.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Au Au1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_NiAu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAu3\n_chemical_formula_sum 'Ni1 Au3'\n_cell_volume 65.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 1.0 1.0 1.0\n Au Au1 1 0.5 0.0 0.5 1.0\n Au Au2 1 1.0 0.5 0.5 1.0\n Au Au3 1 0.5 0.5 1.0 1.0\n", + "zmatrix": "Ni\nAu 1 4.9\nAu 2 2.8 1 73\nAu 1 2.8 3 30 2 59", + "mbid": "mb-log-kvrh-10530", + "atom_sequences": "Ni Au Au Au", + "atom_sequences_plusplus": "Ni Au Au Au 4.03 4.03 4.03 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 89 89\nNi\n0.00 1.00 1.00\nAu\n0.50 0.00 0.50\nAu\n1.00 0.50 0.50\nAu\n0.50 0.50 1.00", + "slices": "Ni Au Au Au 0 2 - o o 0 2 - o + 0 2 - + o 0 2 - + + 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 1 - + o 0 1 - + + 0 1 o + o 0 1 o + + 1 3 o - - 1 3 o - o 1 3 o o - 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o - 2 3 o o o 2 3 + o - 2 3 + o o " + }, + { + "local_env": "P1\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]", + "composition": "Li2Ni2S4", + "cif_symmetrized": "data_LiNiS2\n_symmetry_space_group_name_H-M P2/c\n_cell_length_a 5.76\n_cell_length_b 3.43\n_cell_length_c 5.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 13\n_chemical_formula_structural LiNiS2\n_chemical_formula_sum 'Li2 Ni2 S4'\n_cell_volume 117.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.5 0.26 0.75 1.0\n Ni Ni1 2 0.0 0.25 0.75 1.0\n S S2 4 0.21 0.25 0.42 1.0\n", + "cif_p1": "data_LiNiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 6.85\n_cell_length_c 5.76\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.8\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiS2\n_chemical_formula_sum 'Li2 Ni2 S4'\n_cell_volume 117.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 0.75 0.0 1.0\n Li Li1 1 0.98 0.24 0.0 1.0\n Ni Ni2 1 0.99 0.25 0.5 1.0\n Ni Ni3 1 1.0 0.75 0.5 1.0\n S S4 1 0.33 0.08 0.71 1.0\n S S5 1 0.33 0.58 0.71 1.0\n S S6 1 0.67 0.91 0.29 1.0\n S S7 1 0.66 0.41 0.29 1.0\n", + "zmatrix": "Li\nLi 1 5.9\nNi 2 2.9 1 90\nNi 3 3.4 1 39 2 128\nS 3 2.3 4 90 2 -121\nS 4 2.3 5 56 3 180\nS 4 2.3 1 26 6 -106\nS 4 2.3 3 43 2 38", + "mbid": "mb-log-kvrh-10531", + "atom_sequences": "Li Li Ni Ni S S S S", + "atom_sequences_plusplus": "Li Li Ni Ni S S S S 3.43 6.85 5.76 90 89 120", + "crystal_text_llm": "3.4 6.9 5.8\n90 89 120\nLi\n0.01 0.75 0.00\nLi\n0.98 0.24 0.00\nNi\n0.99 0.25 0.50\nNi\n1.00 0.75 0.50\nS\n0.33 0.08 0.71\nS\n0.33 0.58 0.71\nS\n0.67 0.91 0.29\nS\n0.66 0.41 0.29", + "slices": "Li Ni S S 0 2 o o + 0 2 o - + 0 2 - o + 0 3 o + o 0 3 + o o 0 3 o o o 0 1 o o + 0 1 o o o 1 3 + o o 1 3 o + o 1 3 o o o 1 2 o o o 1 2 - o o 1 2 o - o " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg][Bi]([Mg])[Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Zn].[Zn]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Bi][Mg][Mg][Bi][Mg].[Zn]\nBi (1b) [Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Zn].[Zn]\nMg (2d) [Mg]1[Mg][Mg][Mg][Bi]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Bi].[Zn].[Zn]\nMg (2e) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Bi][Mg][Bi][Mg].[Zn].[Zn]", + "composition": "BiMg6Zn", + "cif_symmetrized": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.3\n_cell_length_b 6.42\n_cell_length_c 10.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg12 Zn2 Bi2'\n_cell_volume 368.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.84 1.0\n Zn Zn4 2 0.5 0.0 0.17 1.0\n Bi Bi5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.42\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg6 Zn1 Bi1'\n_cell_volume 184.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.66 0.75 1.0\n Zn Zn6 1 0.16 0.33 0.25 1.0\n Bi Bi7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 89\nMg 3 3.1 2 45 1 180\nMg 3 3.2 1 61 4 -126\nMg 3 3.1 4 60 5 0\nZn 2 3.2 1 59 3 -56\nBi 2 3.1 7 61 4 -72", + "mbid": "mb-log-kvrh-10535", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Bi", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Bi 6.29 6.42 5.3 90 90 120", + "crystal_text_llm": "6.3 6.4 5.3\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.66 0.75\nZn\n0.16 0.33 0.25\nBi\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zn Bi 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "P6_3/mmc\nH (2a) [WH]1[W]2[W]1[W]1[W]2[WH2]1\nW (2d) [WH6]", + "composition": "H2W2", + "cif_symmetrized": "data_HW\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural HW\n_chemical_formula_sum 'H2 W2'\n_cell_volume 35.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 2 0.0 0.0 0.0 1.0\n W W1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_HW\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HW\n_chemical_formula_sum 'H2 W2'\n_cell_volume 35.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0 0.0 0.0 1.0\n H H1 1 0.0 0.0 0.5 1.0\n W W2 1 0.67 0.33 0.25 1.0\n W W3 1 0.33 0.67 0.75 1.0\n", + "zmatrix": "H\nH 1 2.4\nW 2 2.1 1 55\nW 2 2.1 3 90 1 -135", + "mbid": "mb-log-kvrh-10536", + "atom_sequences": "H H W W", + "atom_sequences_plusplus": "H H W W 2.95 2.95 4.77 90 90 120", + "crystal_text_llm": "2.9 2.9 4.8\n90 90 120\nH\n0.00 0.00 0.00\nH\n0.00 0.00 0.50\nW\n0.67 0.33 0.25\nW\n0.33 0.67 0.75", + "slices": "H H W W 0 3 - - - 0 3 o - - 0 3 o o - 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o - 0 1 o o o 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - - o 1 2 o o o " + }, + { + "local_env": "I4_1/amd\nTi (2a) [N][Ti]([N])([N])([N])([N])[N]\nNb (2b) [N][Nb]([N])([N])([N])([N])[N]\nN (4e) [Nb][N@@]12[Ti][Ti][Nb]([Ti]1)[Nb]2", + "composition": "N4Nb2Ti2", + "cif_symmetrized": "data_TiNbN2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural TiNbN2\n_chemical_formula_sum 'Ti4 Nb4 N8'\n_cell_volume 165.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.0 0.0 1.0\n Nb Nb1 4 0.0 0.0 0.5 1.0\n N N2 8 0.0 0.0 0.24 1.0\n", + "cif_p1": "data_TiNbN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18\n_cell_length_b 8.16\n_cell_length_c 5.33\n_cell_angle_alpha 29.23\n_cell_angle_beta 54.63\n_cell_angle_gamma 40.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbN2\n_chemical_formula_sum 'Ti2 Nb2 N4'\n_cell_volume 82.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.75 0.5 0.0 1.0\n Nb Nb2 1 0.25 0.5 0.0 1.0\n Nb Nb3 1 0.5 0.0 0.0 1.0\n N N4 1 0.24 0.0 0.51 1.0\n N N5 1 0.51 0.5 0.49 1.0\n N N6 1 0.99 0.5 0.51 1.0\n N N7 1 0.76 0.0 0.49 1.0\n", + "zmatrix": "Ti\nTi 1 8.2\nNb 2 3.1 1 19\nNb 3 3.1 1 30 2 0\nN 3 2.2 4 47 1 55\nN 2 2.1 3 90 5 -88\nN 6 3.1 2 92 3 180\nN 2 2.2 3 45 6 92", + "mbid": "mb-log-kvrh-10549", + "atom_sequences": "Ti Ti Nb Nb N N N N", + "atom_sequences_plusplus": "Ti Ti Nb Nb N N N N 6.18 8.16 5.33 29 54 40", + "crystal_text_llm": "6.2 8.2 5.3\n29 54 40\nTi\n0.00 0.00 0.00\nTi\n0.75 0.50 0.00\nNb\n0.25 0.50 0.00\nNb\n0.50 0.00 0.00\nN\n0.24 0.00 0.51\nN\n0.51 0.50 0.49\nN\n0.99 0.50 0.51\nN\n0.76 0.00 0.49", + "slices": "Ti Ti Nb Nb N N N N 0 6 - - o 0 6 - o - 0 5 - o - 0 5 o - o 0 7 - o o 0 4 o o - 1 7 o o o 1 7 o + - 1 4 o + - 1 4 + o o 1 5 o o o 1 6 o o - 2 4 o o o 2 4 o + - 2 7 - + - 2 7 o o o 2 6 - o o 2 5 o o - 3 5 o - o 3 5 o o - 3 6 - o - 3 6 o - o 3 4 o o o 3 7 o o - " + }, + { + "local_env": "P6_3/mcm\nNb (4d) [Nb]12345[Si@@]67[Nb]892[Si]2%105[Nb]5%11%121[Si]1%134[Nb]436[Nb]367[Nb]7%14%155[Si]5%11([Nb]92%15[Si@]86%14)[Nb@]1([Si]%12437)[Nb@@]%10%135\nSi (6g) [Si]123[Nb]456[Nb]7892[Nb]2%10%111[Nb]1%1234[Nb]34%135[Nb]5%1467[Nb]678%11[Si]82[Nb]%1013([Si]9%12456)[Nb]%13%1478\nNb (6g) [Si][Nb]1234[Si]5[Nb@@]67[Si@]82[Nb@@]29[Si]1[Nb]142[Si@]23[Nb@@]56[Nb@]12[Nb@@]789", + "composition": "Nb10Si6", + "cif_symmetrized": "data_Nb5Si3\n_symmetry_space_group_name_H-M P6_3/mcm\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 193\n_chemical_formula_structural Nb5Si3\n_chemical_formula_sum 'Nb10 Si6'\n_cell_volume 264.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z'\n 14 'y, x, z'\n 15 '-x, -x+y, -z+1/2'\n 16 'x, x-y, z+1/2'\n 17 '-x+y, y, -z'\n 18 'x-y, -y, z'\n 19 'y, x, -z+1/2'\n 20 '-y, -x, z+1/2'\n 21 'x, x-y, -z'\n 22 '-x, -x+y, z'\n 23 'x-y, -y, -z+1/2'\n 24 '-x+y, y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 6 0.0 0.25 0.25 1.0\n Nb Nb1 4 0.33 0.67 0.0 1.0\n Si Si2 6 0.0 0.39 0.75 1.0\n", + "cif_p1": "data_Nb5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb5Si3\n_chemical_formula_sum 'Nb10 Si6'\n_cell_volume 264.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.75 0.25 1.0\n Nb Nb1 1 0.0 0.25 0.25 1.0\n Nb Nb2 1 0.75 0.0 0.75 1.0\n Nb Nb3 1 0.33 0.67 0.0 1.0\n Nb Nb4 1 0.25 0.0 0.25 1.0\n Nb Nb5 1 0.67 0.33 0.0 1.0\n Nb Nb6 1 0.0 0.75 0.75 1.0\n Nb Nb7 1 0.33 0.67 0.5 1.0\n Nb Nb8 1 0.25 0.25 0.75 1.0\n Nb Nb9 1 0.67 0.33 0.5 1.0\n Si Si10 1 0.61 0.61 0.75 1.0\n Si Si11 1 0.39 0.0 0.75 1.0\n Si Si12 1 0.61 0.0 0.25 1.0\n Si Si13 1 0.0 0.39 0.75 1.0\n Si Si14 1 0.39 0.39 0.25 1.0\n Si Si15 1 0.0 0.61 0.25 1.0\n", + "zmatrix": "Nb\nNb 1 5.0\nNb 1 6.3 2 80\nNb 2 3.2 1 38 3 -163\nNb 2 3.3 3 26 4 104\nNb 5 3.2 1 38 4 111\nNb 2 4.6 4 76 1 94\nNb 4 2.7 2 65 1 -54\nNb 8 3.2 2 62 5 -46\nNb 6 2.7 5 65 9 34\nSi 8 2.7 10 35 9 86\nSi 9 2.6 10 54 3 -17\nSi 6 2.7 10 60 5 -61\nSi 9 2.6 8 54 7 17\nSi 2 2.6 5 51 6 -25\nSi 4 2.7 8 60 2 61", + "mbid": "mb-log-kvrh-10555", + "atom_sequences": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si", + "atom_sequences_plusplus": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si 7.58 7.58 5.31 90 90 120", + "crystal_text_llm": "7.6 7.6 5.3\n90 90 120\nNb\n0.75 0.75 0.25\nNb\n0.00 0.25 0.25\nNb\n0.75 0.00 0.75\nNb\n0.33 0.67 0.00\nNb\n0.25 0.00 0.25\nNb\n0.67 0.33 0.00\nNb\n0.00 0.75 0.75\nNb\n0.33 0.67 0.50\nNb\n0.25 0.25 0.75\nNb\n0.67 0.33 0.50\nSi\n0.61 0.61 0.75\nSi\n0.39 0.00 0.75\nSi\n0.61 0.00 0.25\nSi\n0.00 0.39 0.75\nSi\n0.39 0.39 0.25\nSi\n0.00 0.61 0.25", + "slices": "Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si 0 3 o o o 0 10 o o - 0 10 o o o 0 14 o o o 0 7 o o o 0 2 o + - 0 2 o + o 0 1 + + o 0 12 o + o 0 5 o o o 0 15 + o o 0 9 o o o 0 6 + o - 0 6 + o o 0 4 + + o 1 2 - o - 1 2 - o o 1 12 - o o 1 5 - o o 1 13 o o - 1 13 o o o 1 15 o o o 1 9 - o o 1 4 o o o 1 3 o o o 1 8 o o - 1 8 o o o 1 14 o o o 1 7 o o o 2 7 o - o 2 3 o - + 2 12 o o o 2 12 o o + 2 9 o o o 2 5 o o + 2 11 o o o 2 6 + - o 2 10 o - o 2 8 + o o 2 13 + o o 3 13 o o - 3 15 o o o 3 11 o + - 3 6 o o - 3 4 o + o 3 10 o o - 3 8 o o - 3 14 o o o 3 7 o o - 3 7 o o o 3 12 o + o 4 6 o - - 4 6 o - o 4 15 o - o 4 8 o o - 4 8 o o o 4 14 o o o 4 7 o - o 4 5 o o o 4 11 o o - 4 11 o o o 4 12 o o o 4 9 o o o 5 11 o o - 5 8 o o - 5 10 o o - 5 14 o o o 5 12 o o o 5 6 + o - 5 13 + o - 5 9 o o - 5 9 o o o 5 15 + o o 6 9 - o o 6 10 - o o 6 8 o + o 6 15 o o o 6 15 o o + 6 7 o o o 6 13 o o o 6 11 o + o 7 15 o o o 7 13 o o o 7 11 o + o 7 14 o o o 7 10 o o o 7 8 o o o 7 12 o + o 8 13 o o o 8 11 o o o 8 14 o o o 8 14 o o + 8 9 o o o 8 10 o o o 9 11 o o o 9 14 o o o 9 10 o o o 9 12 o o o 9 15 + o o 9 13 + o o 10 14 o o o 10 14 o o + 11 12 o o o 11 12 o o + 13 15 o o o 13 15 o o + " + }, + { + "local_env": "P-1\nO (2i) [Hf]1O[Hf]O[Hf]O1\nN (2i) [Hf][N]1([Hf])[Hf]2[Hf]3[Hf]1[Hf]23\nHf (2i) [N][Hf]([N])([N])([N])([N])[N]\nHf (2i) [N][Hf]([O])([O])([O])([N])[N].[N]\nN (2i) [O][Hf][N]([Hf]([O])[O])([Hf])[Hf]", + "composition": "Hf4N4O2", + "cif_symmetrized": "data_Hf2N2O\n_symmetry_space_group_name_H-M P2_1/m\n_cell_length_a 4.27\n_cell_length_b 3.44\n_cell_length_c 8.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 11\n_chemical_formula_structural Hf2N2O\n_chemical_formula_sum 'Hf4 N4 O2'\n_cell_volume 125.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y+1/2, -z'\n 4 'x, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 2 0.21 0.75 0.89 1.0\n Hf Hf1 2 0.37 0.75 0.33 1.0\n N N2 2 0.17 0.25 0.75 1.0\n N N3 2 0.28 0.25 0.1 1.0\n O O4 2 0.31 0.25 0.44 1.0\n", + "cif_p1": "data_Hf2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.62\n_cell_length_b 5.48\n_cell_length_c 3.44\n_cell_angle_alpha 51.19\n_cell_angle_beta 111.19\n_cell_angle_gamma 90.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2N2O\n_chemical_formula_sum 'Hf4 N4 O2'\n_cell_volume 125.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.18 0.67 1.0\n Hf Hf1 1 0.67 0.46 0.97 1.0\n Hf Hf2 1 0.33 0.55 0.03 1.0\n Hf Hf3 1 0.89 0.82 0.33 1.0\n N N4 1 0.25 0.08 0.42 1.0\n N N5 1 0.9 0.31 0.84 1.0\n N N6 1 0.1 0.69 0.15 1.0\n N N7 1 0.75 0.92 0.58 1.0\n O O8 1 0.44 0.37 0.81 1.0\n O O9 1 0.56 0.63 0.18 1.0\n", + "zmatrix": "Hf\nHf 1 5.5\nHf 1 3.4 2 36\nHf 2 3.4 3 109 1 180\nN 1 2.1 3 43 2 -104\nN 4 2.1 2 52 3 -96\nN 1 2.1 3 51 5 -160\nN 4 2.1 2 43 6 -160\nO 3 2.0 2 38 7 -37\nO 2 2.0 3 38 9 180", + "mbid": "mb-log-kvrh-10556", + "atom_sequences": "Hf Hf Hf Hf N N N N O O", + "atom_sequences_plusplus": "Hf Hf Hf Hf N N N N O O 9.62 5.48 3.44 51 111 90", + "crystal_text_llm": "9.6 5.5 3.4\n51 111 90\nHf\n0.11 0.18 0.67\nHf\n0.67 0.46 0.97\nHf\n0.33 0.55 0.03\nHf\n0.89 0.82 0.33\nN\n0.25 0.08 0.42\nN\n0.90 0.31 0.84\nN\n0.10 0.69 0.15\nN\n0.75 0.92 0.58\nO\n0.44 0.37 0.81\nO\n0.56 0.63 0.18", + "slices": "Hf Hf Hf Hf N N N N O O 0 6 o - + 0 6 o o o 0 5 - o - 0 5 - o o 0 4 o o o 0 4 o o + 1 8 o o o 1 9 o o o 1 9 o o + 1 7 o - + 1 7 o o o 1 5 o o + 1 5 o o o 2 4 o o o 2 4 o + - 2 8 o o - 2 8 o o o 2 9 o o o 2 6 o o o 2 6 o o - 3 5 o o o 3 5 o + - 3 7 o o - 3 7 o o o 3 6 + o o 3 6 + o + 8 9 o o o " + }, + { + "local_env": "Pm-3m\nSb (1a) [Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr].[Sr].[Sb]\nP (1b) [Sr]P1([Sr])([Sr])[Sr][Sr]1.[Sr]\nSr (3c) [P][Sr][P]", + "composition": "PSbSr3", + "cif_symmetrized": "data_Sr3SbP\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Sr3SbP\n_chemical_formula_sum 'Sr3 Sb1 P1'\n_cell_volume 189.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 3 0.0 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n P P2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Sr3SbP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3SbP\n_chemical_formula_sum 'Sr3 Sb1 P1'\n_cell_volume 189.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.5 0.5 1.0\n Sr Sr1 1 0.5 0.0 0.5 1.0\n Sr Sr2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n P P4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nSr 1 4.1 2 60\nSb 1 4.1 2 60 3 71\nP 1 2.9 2 45 3 -55", + "mbid": "mb-log-kvrh-10559", + "atom_sequences": "Sr Sr Sr Sb P", + "atom_sequences_plusplus": "Sr Sr Sr Sb P 5.74 5.74 5.74 90 90 90", + "crystal_text_llm": "5.7 5.7 5.7\n90 90 90\nSr\n0.00 0.50 0.50\nSr\n0.50 0.00 0.50\nSr\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nP\n0.50 0.50 0.50", + "slices": "Sr Sr Sr Sb P 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Cmmm\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nRe (1c) [O][Re]([O])([O])([O])([O])[O]\nO (2h) [Co][Co]O[Re]\nO (2i) [O][Re](=O)O[Re](=O)[O].[Co]", + "composition": "CoO4Re", + "cif_symmetrized": "data_CoReO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.62\n_cell_length_b 6.92\n_cell_length_c 2.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural CoReO4\n_chemical_formula_sum 'Co2 Re2 O8'\n_cell_volume 132.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 2 0.0 0.0 0.0 1.0\n Re Re1 2 0.0 0.5 0.5 1.0\n O O2 4 0.0 0.3 0.0 1.0\n O O3 4 0.22 0.0 0.5 1.0\n", + "cif_p1": "data_CoReO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 92.59\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoReO4\n_chemical_formula_sum 'Co1 Re1 O4'\n_cell_volume 66.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.0 0.0 0.0 1.0\n Re Re5 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.78 0.78 1.0\n O O1 1 0.5 0.22 0.22 1.0\n O O2 1 0.0 0.3 0.7 1.0\n O O3 1 0.0 0.7 0.3 1.0\n", + "zmatrix": "Co\nRe 1 3.6\nO 2 1.8 1 156\nO 2 1.8 1 24 3 180\nO 2 2.0 4 90 3 -46\nO 2 2.0 4 90 3 -134", + "mbid": "mb-log-kvrh-10561", + "atom_sequences": "Co Re O O O O", + "atom_sequences_plusplus": "Co Re O O O O 2.89 4.79 4.79 92 90 90", + "crystal_text_llm": "2.9 4.8 4.8\n92 90 90\nCo\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.78 0.78\nO\n0.50 0.22 0.22\nO\n0.00 0.30 0.70\nO\n0.00 0.70 0.30", + "slices": "Co Re O O O O 0 2 - - - 0 2 o - - 0 3 - o o 0 3 o o o 0 5 o - o 0 4 o o - 1 4 o o o 1 4 + o o 1 5 o o o 1 5 + o o 1 3 o o o 1 2 o o o " + }, + { + "local_env": "C2\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]\nS (2c) [P]S[Ni]\nS (2c) [P]S[Ni]\nS (2c) [P]S[Ni]\nP (2c) [P][P]([S])([S])[S]", + "composition": "NiP2S6", + "cif_symmetrized": "data_Ni(PS3)2\n_symmetry_space_group_name_H-M C2\n_cell_length_a 5.82\n_cell_length_b 10.09\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 105.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 5\n_chemical_formula_structural Ni(PS3)2\n_chemical_formula_sum 'Ni2 P4 S12'\n_cell_volume 394.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, y, -z'\n 3 'x+1/2, y+1/2, z'\n 4 '-x+1/2, y+1/2, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 2 0.0 0.33 0.0 1.0\n P P1 4 0.05 1.0 0.16 1.0\n S S2 4 0.22 0.18 0.23 1.0\n S S3 4 0.23 0.34 0.77 1.0\n S S4 4 0.23 0.48 0.23 1.0\n", + "cif_p1": "data_Ni(PS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 6.97\n_cell_angle_alpha 82.26\n_cell_angle_beta 105.62\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(PS3)2\n_chemical_formula_sum 'Ni1 P2 S6'\n_cell_volume 197.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33 0.67 0.0 1.0\n P P1 1 0.05 1.0 0.16 1.0\n P P2 1 0.95 1.0 0.84 1.0\n S S3 1 0.11 0.68 0.23 1.0\n S S4 1 0.25 0.96 0.77 1.0\n S S5 1 0.57 0.68 0.77 1.0\n S S6 1 0.4 0.36 0.23 1.0\n S S7 1 0.96 0.36 0.77 1.0\n S S8 1 0.72 0.96 0.23 1.0\n", + "zmatrix": "Ni\nP 1 3.5\nP 1 6.0 2 74\nS 2 2.0 1 40 3 -60\nS 3 3.9 4 50 2 58\nS 3 2.0 5 52 4 -56\nS 1 2.4 4 81 6 42\nS 6 3.6 3 82 7 61\nS 1 2.4 7 81 4 82", + "mbid": "mb-log-kvrh-10566", + "atom_sequences": "Ni P P S S S S S S", + "atom_sequences_plusplus": "Ni P P S S S S S S 5.82 5.82 6.97 82 105 120", + "crystal_text_llm": "5.8 5.8 7.0\n82 105 120\nNi\n0.33 0.67 0.00\nP\n0.05 1.00 0.16\nP\n0.95 1.00 0.84\nS\n0.11 0.68 0.23\nS\n0.25 0.96 0.77\nS\n0.57 0.68 0.77\nS\n0.40 0.36 0.23\nS\n0.96 0.36 0.77\nS\n0.72 0.96 0.23", + "slices": "Ni P P S S S S S S 0 7 - o - 0 4 o o - 0 3 o o o 0 6 o o o 0 5 o o - 0 8 o o o 1 8 - o o 1 2 - o - 1 3 o o o 1 6 o + o 2 5 o o o 2 7 o + o 2 4 + o o " + }, + { + "local_env": "R-3m\nSm (1a) [O][Sm]([O])([O])([O])([O])[O]\nPr (1b) [O][Pr]([O])([O])([O])([O])[O]\nO (2c) [Pr]1[Pr]2[Pr]1[Sm]2.[Sm]O[Sm]", + "composition": "O2PrSm", + "cif_symmetrized": "data_PrSmO2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 18.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural PrSmO2\n_chemical_formula_sum 'Pr3 Sm3 O6'\n_cell_volume 195.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 3 -0.0 -0.0 0.5 1.0\n Sm Sm1 3 0.0 0.0 0.0 1.0\n O O2 6 0.0 0.0 0.26 1.0\n", + "cif_p1": "data_PrSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 6.34\n_cell_length_c 3.54\n_cell_angle_alpha 106.19\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSmO2\n_chemical_formula_sum 'Pr1 Sm1 O2'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.79 0.26 1.0\n O O3 1 0.74 0.21 0.74 1.0\n", + "zmatrix": "Pr\nSm 1 3.6\nO 1 2.7 2 96\nO 1 2.7 2 84 3 -180", + "mbid": "mb-log-kvrh-10572", + "atom_sequences": "Pr Sm O O", + "atom_sequences_plusplus": "Pr Sm O O 3.54 6.34 3.54 106 60 106", + "crystal_text_llm": "3.5 6.3 3.5\n106 59 106\nPr\n0.50 0.50 0.50\nSm\n0.00 0.00 0.00\nO\n0.26 0.79 0.26\nO\n0.74 0.21 0.74", + "slices": "Pr Sm O O 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o o 0 2 o o + 0 2 + o o 1 2 - - o 1 2 o - - 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - " + }, + { + "local_env": "P3m1\nBi (1a) [Te][Bi]([Te])[Te].[Br].[Br].[Br]\nTe (1b) [Bi][Te][Bi].[Br].[Br].[Br].[Bi]\nBr (1c) Br[Bi].[Te].[Te].[Te].[Bi].[Bi]", + "composition": "BiBrTe", + "cif_symmetrized": "data_BiTeBr\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural BiTeBr\n_chemical_formula_sum 'Bi1 Te1 Br1'\n_cell_volume 113.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.01 1.0\n Te Te1 1 0.33 0.67 0.26 1.0\n Br Br2 1 0.67 0.33 0.74 1.0\n", + "cif_p1": "data_BiTeBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeBr\n_chemical_formula_sum 'Bi1 Te1 Br1'\n_cell_volume 113.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.01 1.0\n Te Te2 1 0.33 0.67 0.26 1.0\n Br Br1 1 0.67 0.33 0.74 1.0\n", + "zmatrix": "Bi\nTe 1 3.1\nBr 2 4.2 1 102", + "mbid": "mb-log-kvrh-10615", + "atom_sequences": "Bi Te Br", + "atom_sequences_plusplus": "Bi Te Br 4.36 4.36 6.91 90 90 120", + "crystal_text_llm": "4.4 4.4 6.9\n90 90 120\nBi\n0.00 0.00 0.01\nTe\n0.33 0.67 0.26\nBr\n0.67 0.33 0.74", + "slices": "Bi Te Br 0 1 - - o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - - - 0 2 o o - " + }, + { + "local_env": "P-1\nO (2i) [Nb]O[Nb]\nO (2i) [Nb]O[Nb].[Nb]\nO (2i) [Nb]O[Nb].[Nb]\nO (2i) [Nb]O[Nb].[Nb][Nb]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]", + "composition": "Nb4O8", + "cif_symmetrized": "data_NbO2\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 13.13\n_cell_length_b 3.99\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural NbO2\n_chemical_formula_sum 'Nb8 O16'\n_cell_volume 344.82\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 4 0.1 0.0 0.21 1.0\n Nb Nb1 4 0.2 0.0 0.79 1.0\n O O2 4 0.06 0.0 0.86 1.0\n O O3 4 0.14 0.5 0.19 1.0\n O O4 4 0.14 0.0 0.5 1.0\n O O5 4 0.24 0.5 0.85 1.0\n", + "cif_p1": "data_NbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 6.85\n_cell_length_c 6.91\n_cell_angle_alpha 73.13\n_cell_angle_beta 89.92\n_cell_angle_gamma 73.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbO2\n_chemical_formula_sum 'Nb4 O8'\n_cell_volume 172.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.8 0.71 1.0\n Nb Nb1 1 0.2 0.61 0.29 1.0\n Nb Nb2 1 0.8 0.39 0.71 1.0\n Nb Nb3 1 0.9 0.2 0.29 1.0\n O O4 1 0.06 0.88 0.36 1.0\n O O5 1 0.64 0.72 0.69 1.0\n O O6 1 0.14 0.72 0.0 1.0\n O O7 1 0.26 0.48 0.65 1.0\n O O8 1 0.74 0.52 0.35 1.0\n O O9 1 0.86 0.28 1.0 1.0\n O O10 1 0.36 0.27 0.31 1.0\n O O11 1 0.94 0.11 0.64 1.0\n", + "zmatrix": "Nb\nNb 1 3.5\nNb 1 3.3 2 61\nNb 2 3.3 3 62 1 -180\nO 2 2.0 1 39 3 -137\nO 1 2.1 3 39 5 -88\nO 2 1.9 5 99 4 -109\nO 3 2.1 1 42 2 -50\nO 2 2.1 4 42 3 50\nO 3 1.9 6 98 8 -100\nO 4 2.1 2 39 9 160\nO 3 2.0 4 39 9 -179", + "mbid": "mb-log-kvrh-10616", + "atom_sequences": "Nb Nb Nb Nb O O O O O O O O", + "atom_sequences_plusplus": "Nb Nb Nb Nb O O O O O O O O 3.99 6.85 6.91 73 89 73", + "crystal_text_llm": "4.0 6.9 6.9\n73 89 73\nNb\n0.10 0.80 0.71\nNb\n0.20 0.61 0.29\nNb\n0.80 0.39 0.71\nNb\n0.90 0.20 0.29\nO\n0.06 0.88 0.36\nO\n0.64 0.72 0.69\nO\n0.14 0.72 0.00\nO\n0.26 0.48 0.65\nO\n0.74 0.52 0.35\nO\n0.86 0.28 1.00\nO\n0.36 0.27 0.31\nO\n0.94 0.11 0.64", + "slices": "Nb Nb Nb Nb O O O O O O O O 0 5 - o o 0 5 o o o 0 11 - + o 0 7 o o o 0 6 o o + 0 4 o o o 1 10 o o o 1 7 o o o 1 8 - o o 1 8 o o o 1 6 o o o 1 4 o o o 2 7 o o o 2 7 + o o 2 5 o o o 2 11 o o o 2 9 o o o 2 8 o o o 3 11 o o o 3 9 o o - 3 10 o o o 3 10 + o o 3 8 o o o 3 4 + - o " + }, + { + "local_env": "R-3\nCd (2c) [O][Cd]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Ti].[Cd][Cd]", + "composition": "Cd2O6Ti2", + "cif_symmetrized": "data_TiCdO3\n_symmetry_space_group_name_H-M R-3\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 15.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 148\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti6 Cd6 O18'\n_cell_volume 368.34\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-x+2/3, -y+1/3, -z+1/3'\n 9 '-y+2/3, x-y+1/3, z+1/3'\n 10 'y+2/3, -x+y+1/3, -z+1/3'\n 11 '-x+y+2/3, -x+1/3, z+1/3'\n 12 'x-y+2/3, x+1/3, -z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-x+1/3, -y+2/3, -z+2/3'\n 15 '-y+1/3, x-y+2/3, z+2/3'\n 16 'y+1/3, -x+y+2/3, -z+2/3'\n 17 '-x+y+1/3, -x+2/3, z+2/3'\n 18 'x-y+1/3, x+2/3, -z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 6 0.0 0.0 0.15 1.0\n Cd Cd1 6 0.0 0.0 0.36 1.0\n O O2 18 0.01 0.39 0.43 1.0\n", + "cif_p1": "data_TiCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 53.51\n_cell_angle_beta 53.51\n_cell_angle_gamma 53.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti2 Cd2 O6'\n_cell_volume 122.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.85 0.85 0.85 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Cd Cd8 1 0.64 0.64 0.64 1.0\n Cd Cd9 1 0.36 0.36 0.36 1.0\n O O0 1 0.81 0.44 0.04 1.0\n O O1 1 0.44 0.04 0.81 1.0\n O O2 1 0.04 0.81 0.44 1.0\n O O3 1 0.19 0.56 0.96 1.0\n O O4 1 0.96 0.19 0.56 1.0\n O O5 1 0.56 0.96 0.19 1.0\n", + "zmatrix": "Ti\nTi 1 10.6\nCd 1 3.2 2 0\nCd 2 3.2 3 0 1 -90\nO 4 2.3 3 65 2 -37\nO 4 2.3 5 103 3 -54\nO 4 2.3 5 103 6 107\nO 3 2.3 7 53 6 -67\nO 3 2.3 6 53 5 -67\nO 3 2.3 7 53 5 67", + "mbid": "mb-log-kvrh-10623", + "atom_sequences": "Ti Ti Cd Cd O O O O O O", + "atom_sequences_plusplus": "Ti Ti Cd Cd O O O O O O 5.89 5.89 5.89 53 53 53", + "crystal_text_llm": "5.9 5.9 5.9\n53 53 53\nTi\n0.85 0.85 0.85\nTi\n0.15 0.15 0.15\nCd\n0.64 0.64 0.64\nCd\n0.36 0.36 0.36\nO\n0.81 0.44 0.04\nO\n0.44 0.04 0.81\nO\n0.04 0.81 0.44\nO\n0.19 0.56 0.96\nO\n0.96 0.19 0.56\nO\n0.56 0.96 0.19", + "slices": "Ti Ti Cd Cd O O O O O O 0 4 o o + 0 5 o + o 0 9 o o + 0 6 + o o 0 7 + o o 0 8 o + o 1 6 o - o 1 4 - o o 1 8 - o o 1 5 o o - 1 9 o - o 1 7 o o - 2 7 o o o 2 5 o + o 2 8 o o o 2 4 o o + 2 9 o o o 2 6 + o o 3 8 - o o 3 5 o o o 3 7 o o - 3 6 o o o 3 9 o - o 3 4 o o o " + }, + { + "local_env": "I4_1/amd\nTh (2b) [Ge]1[Ge][Ge]2[Th]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Th][Ge@]12[Ge][Th]3[Ge@]42[Th]2[Ge]1[Th@]342", + "composition": "Ge4Th2", + "cif_symmetrized": "data_ThGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 16.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th4 Ge8'\n_cell_volume 278.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 4 0.0 0.0 0.5 1.0\n Ge Ge1 8 0.0 0.0 0.08 1.0\n", + "cif_p1": "data_ThGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.88\n_cell_angle_alpha 103.24\n_cell_angle_beta 103.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th2 Ge4'\n_cell_volume 139.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.88 0.62 0.25 1.0\n Th Th5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Th\nTh 1 6.2\nGe 2 3.2 1 70\nGe 1 3.2 2 23 3 151\nGe 4 2.5 3 27 2 121\nGe 4 2.7 1 65 5 144", + "mbid": "mb-log-kvrh-10633", + "atom_sequences": "Th Th Ge Ge Ge Ge", + "atom_sequences_plusplus": "Th Th Ge Ge Ge Ge 4.07 4.07 8.88 103 103 90", + "crystal_text_llm": "4.1 4.1 8.9\n103 103 90\nTh\n0.88 0.62 0.25\nTh\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Th Th Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P3m1\nBi (1a) [Te][Bi]([Te])[Te].[I].[I].[I]\nI (1b) I[Bi](I)I.I[Bi]I.I[Bi]I.[Te].[Te].[Te]\nTe (1c) [Bi][Te][Bi].[Bi]", + "composition": "BiITe", + "cif_symmetrized": "data_BiTeI\n_symmetry_space_group_name_H-M P3m1\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural BiTeI\n_chemical_formula_sum 'Bi1 Te1 I1'\n_cell_volume 125.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.92 1.0\n Te Te1 1 0.67 0.33 0.69 1.0\n I I2 1 0.33 0.67 0.21 1.0\n", + "cif_p1": "data_BiTeI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeI\n_chemical_formula_sum 'Bi1 Te1 I1'\n_cell_volume 125.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi2 1 0.0 0.0 0.92 1.0\n Te Te0 1 0.67 0.33 0.69 1.0\n I I1 1 0.33 0.67 0.21 1.0\n", + "zmatrix": "Bi\nTe 1 3.1\nI 2 4.4 1 102", + "mbid": "mb-log-kvrh-10648", + "atom_sequences": "Bi Te I", + "atom_sequences_plusplus": "Bi Te I 4.43 4.43 7.38 90 90 120", + "crystal_text_llm": "4.4 4.4 7.4\n90 90 119\nBi\n0.00 0.00 0.92\nTe\n0.67 0.33 0.69\nI\n0.33 0.67 0.21", + "slices": "Bi Te I 0 2 - - + 0 2 o - + 0 2 o o + 0 1 - o o 0 1 - - o 0 1 o o o " + }, + { + "local_env": "P4_2/mbc\nCu (4d) [O][Cu]([O])([O])[O].[O].[O]\nO (8g) [Sb]O[Sb].[Cu]\nO (8h) [Cu]O[Sb].[Cu]\nSb (8h) [O][Sb]([O])[O]", + "composition": "Cu4O16Sb8", + "cif_symmetrized": "data_Cu(SbO2)2\n_symmetry_space_group_name_H-M P4_2/mbc\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 135\n_chemical_formula_structural Cu(SbO2)2\n_chemical_formula_sum 'Cu4 Sb8 O16'\n_cell_volume 468.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x+1/2, -y+1/2, -z'\n 10 '-x+1/2, y+1/2, z'\n 11 '-y+1/2, -x+1/2, -z+1/2'\n 12 'y+1/2, x+1/2, z+1/2'\n 13 '-x+1/2, y+1/2, -z'\n 14 'x+1/2, -y+1/2, z'\n 15 'y+1/2, x+1/2, -z+1/2'\n 16 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 4 0.0 0.5 0.25 1.0\n Sb Sb1 8 0.15 0.81 0.5 1.0\n O O2 8 0.09 0.62 0.0 1.0\n O O3 8 0.2 0.3 0.25 1.0\n", + "cif_p1": "data_Cu(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu(SbO2)2\n_chemical_formula_sum 'Cu4 Sb8 O16'\n_cell_volume 468.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.25 1.0\n Cu Cu1 1 0.0 0.5 0.75 1.0\n Cu Cu2 1 0.5 0.0 0.25 1.0\n Cu Cu3 1 0.5 0.0 0.75 1.0\n Sb Sb4 1 0.15 0.81 0.5 1.0\n Sb Sb5 1 0.19 0.15 0.0 1.0\n Sb Sb6 1 0.31 0.65 0.0 1.0\n Sb Sb7 1 0.35 0.31 0.5 1.0\n Sb Sb8 1 0.65 0.69 0.5 1.0\n Sb Sb9 1 0.69 0.35 1.0 1.0\n Sb Sb10 1 0.81 0.85 1.0 1.0\n Sb Sb11 1 0.85 0.19 0.5 1.0\n O O12 1 0.09 0.62 0.0 1.0\n O O13 1 0.12 0.59 0.5 1.0\n O O14 1 0.2 0.3 0.25 1.0\n O O15 1 0.2 0.3 0.75 1.0\n O O16 1 0.3 0.8 0.25 1.0\n O O17 1 0.3 0.8 0.75 1.0\n O O18 1 0.38 0.09 0.5 1.0\n O O19 1 0.41 0.12 0.0 1.0\n O O20 1 0.59 0.88 1.0 1.0\n O O21 1 0.62 0.91 0.5 1.0\n O O22 1 0.7 0.2 0.25 1.0\n O O23 1 0.7 0.2 0.75 1.0\n O O24 1 0.8 0.7 0.25 1.0\n O O25 1 0.8 0.7 0.75 1.0\n O O26 1 0.88 0.41 0.5 1.0\n O O27 1 0.91 0.38 0.0 1.0\n", + "zmatrix": "Cu\nCu 1 2.9\nCu 1 6.3 2 90\nCu 3 2.9 2 65 1 180\nSb 2 3.4 1 65 4 109\nSb 3 3.4 1 31 4 146\nSb 1 3.4 5 63 6 -43\nSb 4 3.4 3 65 6 -38\nSb 7 4.2 8 61 5 77\nSb 4 3.8 9 39 8 -139\nSb 9 3.6 10 71 5 103\nSb 10 3.6 4 62 3 -38\nO 7 2.0 1 31 5 -105\nO 5 2.0 2 31 1 -36\nO 8 2.0 6 27 1 0\nO 8 2.0 2 35 15 -121\nO 5 2.0 7 27 13 -149\nO 5 2.0 14 94 17 -95\nO 8 2.0 4 31 3 36\nO 6 2.0 3 31 15 105\nO 11 2.0 18 22 9 171\nO 9 2.0 21 59 18 82\nO 12 2.0 3 35 20 -8\nO 10 2.0 12 27 4 0\nO 9 2.0 22 94 23 53\nO 9 2.0 11 27 21 -149\nO 12 2.0 23 94 24 -94\nO 23 2.9 27 61 25 55", + "mbid": "mb-log-kvrh-10652", + "atom_sequences": "Cu Cu Cu Cu Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O", + "atom_sequences_plusplus": "Cu Cu Cu Cu Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 8.91 8.91 5.89 90 90 90", + "crystal_text_llm": "8.9 8.9 5.9\n89 89 89\nCu\n0.00 0.50 0.25\nCu\n0.00 0.50 0.75\nCu\n0.50 0.00 0.25\nCu\n0.50 0.00 0.75\nSb\n0.15 0.81 0.50\nSb\n0.19 0.15 0.00\nSb\n0.31 0.65 0.00\nSb\n0.35 0.31 0.50\nSb\n0.65 0.69 0.50\nSb\n0.69 0.35 1.00\nSb\n0.81 0.85 1.00\nSb\n0.85 0.19 0.50\nO\n0.09 0.62 0.00\nO\n0.12 0.59 0.50\nO\n0.20 0.30 0.25\nO\n0.20 0.30 0.75\nO\n0.30 0.80 0.25\nO\n0.30 0.80 0.75\nO\n0.38 0.09 0.50\nO\n0.41 0.12 0.00\nO\n0.59 0.88 1.00\nO\n0.62 0.91 0.50\nO\n0.70 0.20 0.25\nO\n0.70 0.20 0.75\nO\n0.80 0.70 0.25\nO\n0.80 0.70 0.75\nO\n0.88 0.41 0.50\nO\n0.91 0.38 0.00", + "slices": "Cu Cu Cu Cu Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O 0 27 - o o 0 26 - o o 0 12 o o o 0 13 o o o 1 26 - o o 1 27 - o + 1 13 o o o 1 12 o o + 2 19 o o o 2 18 o o o 2 20 o - - 2 21 o - o 3 18 o o o 3 19 o o + 3 21 o - o 3 20 o - o 4 13 o o o 4 16 o o o 4 17 o o o 5 19 o o o 5 15 o o - 5 14 o o o 6 12 o o o 6 17 o o - 6 16 o o o 7 14 o o o 7 15 o o o 7 18 o o o 8 21 o o o 8 24 o o o 8 25 o o o 9 23 o o o 9 22 o o + 9 27 o o + 10 25 o o o 10 24 o o + 10 20 o o o 11 22 o o o 11 23 o o o 11 26 o o o " + }, + { + "local_env": "Pm-3m\nK (1a) F[K].F[K].F[K].F[K].[F].[F].[F].[F].[K].[K].[K]\nF (1b) F[K].F[K].[F].[F].[F].[F].[F].[K].[K].[K].[K].[K].[K]", + "composition": "FK", + "cif_symmetrized": "data_KF\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural KF\n_chemical_formula_sum 'K1 F1'\n_cell_volume 34.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n F F1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_KF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KF\n_chemical_formula_sum 'K1 F1'\n_cell_volume 34.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.0 1.0\n F F0 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "K\nF 1 2.8", + "mbid": "mb-log-kvrh-10660", + "atom_sequences": "K F", + "atom_sequences_plusplus": "K F 3.26 3.26 3.26 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nK\n0.00 0.00 0.00\nF\n0.50 0.50 0.50", + "slices": "K F 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Pm-3m\nCu (1a) [Ti]1234[Ti@]56[Ti@]73[Ti]389[Ti@]%102[Ti@]21[Ti]1%115[Cu]5%1243[Ti]38%10[Ti@@]2%11[Ti]2%123[Ti@@]61[Ti]7952\nTi (3c) [Ti@]123[Cu@]45[Ti]673[Ti@@]38[Ti]9%102[Cu@]21[Ti]1%114[Ti]4%125[Ti]569%11[Ti]621[Cu@@]3%10[Ti]%1256[Cu@]784", + "composition": "CuTi3", + "cif_symmetrized": "data_Ti3Cu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ti3Cu\n_chemical_formula_sum 'Ti3 Cu1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Cu\n_chemical_formula_sum 'Ti3 Cu1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.8 2 60\nCu 2 2.8 1 60 3 -71", + "mbid": "mb-log-kvrh-10673", + "atom_sequences": "Ti Ti Ti Cu", + "atom_sequences_plusplus": "Ti Ti Ti Cu 3.97 3.97 3.97 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Cu 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 2 o o - 0 2 o o o 0 2 o + - 0 2 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "Amm2\nAl (1a) [Al]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Al][Mg][Mg][Al]\nSb (1b) [Mg]1[Mg]=[Mg][Mg]=[Sb]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al].[Al]\nMg (1b) [Mg]1[Mg][Sb]2[Mg][Sb]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Al]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg][Sb]1[Mg][Mg]1.[Mg].[Al]\nMg (2e) [Mg][Sb][Mg][Mg][Sb][Mg][Mg].[Mg][Mg][Al].[Mg][Mg][Al]", + "composition": "AlMg6Sb", + "cif_symmetrized": "data_Mg6AlSb\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.25\n_cell_length_b 6.2\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6AlSb\n_chemical_formula_sum 'Mg12 Al2 Sb2'\n_cell_volume 356.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Al Al4 2 0.0 0.0 0.84 1.0\n Sb Sb5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlSb\n_chemical_formula_sum 'Mg6 Al1 Sb1'\n_cell_volume 178.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Al Al6 1 0.16 0.34 0.25 1.0\n Sb Sb7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.1 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.2 4 89 3 136\nMg 4 3.1 5 30 2 -90\nAl 1 3.1 3 60 4 -71\nSb 6 3.1 4 60 5 0", + "mbid": "mb-log-kvrh-10689", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Al Sb", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Al Sb 6.29 6.29 5.25 90 90 120", + "crystal_text_llm": "6.3 6.3 5.2\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25\nSb\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Al Sb 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "P4/mmm\nHg (2a) [Hg@]123[Pt@]45[Pt]673[Hg@@]38[Pt@@]91[Pt]1%102[Hg@]24[Pt]4%115[Hg]5%1261[Pt]139[Pt]%1025[Hg@@]%111[Pt]784%12\nPt (2d) [Pt]12345[Hg]678[Hg]9%104[Pt@]48[Hg]8%111[Hg]124[Pt@]29[Hg@]41[Hg]138[Pt@]7%11[Hg]356[Pt@@]41[Hg@]%1023", + "composition": "Hg2Pt2", + "cif_symmetrized": "data_HgPt\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HgPt\n_chemical_formula_sum 'Hg1 Pt1'\n_cell_volume 36.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_HgPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPt\n_chemical_formula_sum 'Hg2 Pt2'\n_cell_volume 72.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n Pt Pt0 1 0.5 0.5 0.0 1.0\n Pt Pt1 1 0.5 0.0 0.5 1.0\n", + "zmatrix": "Hg\nHg 1 3.0\nPt 1 2.9 2 59\nPt 2 2.9 1 59 3 74", + "mbid": "mb-log-kvrh-10691", + "atom_sequences": "Hg Hg Pt Pt", + "atom_sequences_plusplus": "Hg Hg Pt Pt 3.99 4.28 4.28 90 90 90", + "crystal_text_llm": "4.0 4.3 4.3\n90 90 90\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", + "slices": "Hg Pt 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P3_121\nCd (3a) [Te][Cd]([Te])([Te])[Te]\nTe (3b) [Cd][Te][Cd].[Cd].[Cd]", + "composition": "Cd3Te3", + "cif_symmetrized": "data_CdTe\n_symmetry_space_group_name_H-M P3_121\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 152\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z+1/3'\n 3 '-x+y, -x, z+2/3'\n 4 'y, x, -z'\n 5 'x-y, -y, -z+2/3'\n 6 '-x, -x+y, -z+1/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 3 0.0 0.51 0.67 1.0\n Te Te1 3 0.0 0.5 0.17 1.0\n", + "cif_p1": "data_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.51 0.0 0.33 1.0\n Cd Cd1 1 0.0 0.51 0.67 1.0\n Cd Cd2 1 0.49 0.49 0.0 1.0\n Te Te3 1 0.5 0.0 0.83 1.0\n Te Te4 1 0.0 0.5 0.17 1.0\n Te Te5 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Cd\nCd 1 5.4\nCd 1 4.2 2 100\nTe 2 4.4 1 64 3 -164\nTe 3 2.9 1 74 2 -23\nTe 2 2.9 1 23 4 90", + "mbid": "mb-log-kvrh-10693", + "atom_sequences": "Cd Cd Cd Te Te Te", + "atom_sequences_plusplus": "Cd Cd Cd Te Te Te 4.62 4.62 10.5 90 90 120", + "crystal_text_llm": "4.6 4.6 10.5\n90 90 119\nCd\n0.51 0.00 0.33\nCd\n0.00 0.51 0.67\nCd\n0.49 0.49 0.00\nTe\n0.50 0.00 0.83\nTe\n0.00 0.50 0.17\nTe\n0.50 0.50 0.50", + "slices": "Cd Cd Cd Te Te Te 0 4 o - o 0 4 + o o 0 5 o o o 0 5 o - o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o + o 2 3 o + - 2 3 o o - 2 4 o o o 2 4 + o o " + }, + { + "local_env": "R-3c\nB (4c) [S]B([S])[S]\nS (6e) [B]S[B]", + "composition": "B4S6", + "cif_symmetrized": "data_B2S3\n_symmetry_space_group_name_H-M R-3c\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 23.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural B2S3\n_chemical_formula_sum 'B12 S18'\n_cell_volume 600.44\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z+1/2'\n 8 '-y, -x, z+1/2'\n 9 'x-y, -y, -z+1/2'\n 10 '-x+y, y, z+1/2'\n 11 '-x, -x+y, -z+1/2'\n 12 'x, x-y, z+1/2'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+5/6'\n 20 '-y+2/3, -x+1/3, z+5/6'\n 21 'x-y+2/3, -y+1/3, -z+5/6'\n 22 '-x+y+2/3, y+1/3, z+5/6'\n 23 '-x+2/3, -x+y+1/3, -z+5/6'\n 24 'x+2/3, x-y+1/3, z+5/6'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+1/6'\n 32 '-y+1/3, -x+2/3, z+1/6'\n 33 'x-y+1/3, -y+2/3, -z+1/6'\n 34 '-x+y+1/3, y+2/3, z+1/6'\n 35 '-x+1/3, -x+y+2/3, -z+1/6'\n 36 'x+1/3, x-y+2/3, z+1/6'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 12 0.0 0.0 0.08 1.0\n S S1 18 0.0 0.67 0.25 1.0\n", + "cif_p1": "data_B2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 8.38\n_cell_angle_alpha 109.01\n_cell_angle_beta 70.99\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2S3\n_chemical_formula_sum 'B4 S6'\n_cell_volume 200.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.58 0.42 0.25 1.0\n B B1 1 0.92 0.08 0.25 1.0\n B B2 1 0.08 0.92 0.75 1.0\n B B3 1 0.42 0.58 0.75 1.0\n S S4 1 0.92 0.42 0.25 1.0\n S S5 1 0.25 0.08 0.25 1.0\n S S6 1 0.58 0.75 0.25 1.0\n S S7 1 0.42 0.25 0.75 1.0\n S S8 1 0.75 0.92 0.75 1.0\n S S9 1 0.08 0.58 0.75 1.0\n", + "zmatrix": "B\nB 1 3.2\nB 1 5.0 2 129\nB 3 3.2 1 51 2 0\nS 2 1.8 1 30 4 -90\nS 1 1.8 5 120 2 0\nS 1 1.8 5 120 6 179\nS 4 1.8 2 57 6 107\nS 4 1.8 8 120 3 -179\nS 4 1.8 3 30 9 -180", + "mbid": "mb-log-kvrh-10694", + "atom_sequences": "B B B B S S S S S S", + "atom_sequences_plusplus": "B B B B S S S S S S 5.46 5.46 8.38 109 70 120", + "crystal_text_llm": "5.5 5.5 8.4\n109 70 119\nB\n0.58 0.42 0.25\nB\n0.92 0.08 0.25\nB\n0.08 0.92 0.75\nB\n0.42 0.58 0.75\nS\n0.92 0.42 0.25\nS\n0.25 0.08 0.25\nS\n0.58 0.75 0.25\nS\n0.42 0.25 0.75\nS\n0.75 0.92 0.75\nS\n0.08 0.58 0.75", + "slices": "B B B B S S S S S S 0 5 o o o 0 6 o o o 0 4 o o o 1 6 o - o 1 4 o o o 1 5 + o o 2 8 - o o 2 9 o o o 2 7 o + o 3 9 o o o 3 7 o o o 3 8 o o o " + }, + { + "local_env": "I4/mmm\nNb (1a) [Ti@@]123[Ti@@]45[Ti]672[Ti@]28[Ti]9%105[Ti@]54[Ti@@]41[Ti]1%113[Ti@@]62[Ti]23%11[Ti]654[Nb]7912[Ti]8%1036\nTi (1b) [Ti]12345[Nb]678[Ti]9%105[Nb]5%113[Ti]349[Nb]491[Ti@]1%12[Nb]%132([Ti@]61[Ti@]85[Ti@@]%119%12)[Ti@@]7%10[Ti@@]34%13\nTi (2d) [Ti]1234[Ti@@]56[Nb@@]71[Ti@]18[Nb@@]96[Ti]6%105[Nb]5%113[Ti@]32[Ti]271[Ti]1465[Ti]4%10%11[Nb@@]32[Ti]8914", + "composition": "NbTi3", + "cif_symmetrized": "data_Ti3Nb\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 8.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Ti3Nb\n_chemical_formula_sum 'Ti6 Nb2'\n_cell_volume 140.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.0 0.5 0.25 1.0\n Ti Ti1 2 0.0 0.0 0.5 1.0\n Nb Nb2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ti3Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 5.29\n_cell_angle_alpha 136.1\n_cell_angle_beta 136.1\n_cell_angle_gamma 63.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Nb\n_chemical_formula_sum 'Ti3 Nb1'\n_cell_volume 70.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Ti Ti1 1 0.25 0.75 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Nb Nb3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.8\nTi 1 3.0 2 62\nNb 1 3.0 2 62 3 -116", + "mbid": "mb-log-kvrh-10697", + "atom_sequences": "Ti Ti Ti Nb", + "atom_sequences_plusplus": "Ti Ti Ti Nb 5.29 5.29 5.29 136 136 63", + "crystal_text_llm": "5.3 5.3 5.3\n136 136 63\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nNb\n0.00 0.00 0.00", + "slices": "Ti Ti Ti Nb 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nRh (2a) [Se]1[Rh]2[Se][Rh]341([Se]2)[Se][Rh]([Se]3)[Se]4\nSe (2c) [Rh][Rh][Se][Rh][Rh].[Rh][Rh]", + "composition": "Rh2Se2", + "cif_symmetrized": "data_RhSe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural RhSe\n_chemical_formula_sum 'Rh2 Se2'\n_cell_volume 69.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 2 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_RhSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhSe\n_chemical_formula_sum 'Rh2 Se2'\n_cell_volume 69.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh2 1 0.0 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.67 0.33 0.75 1.0\n Se Se1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Rh\nRh 1 2.8\nSe 1 2.6 2 123\nSe 1 2.6 2 57 3 60", + "mbid": "mb-log-kvrh-10700", + "atom_sequences": "Rh Rh Se Se", + "atom_sequences_plusplus": "Rh Rh Se Se 3.77 3.77 5.67 90 90 120", + "crystal_text_llm": "3.8 3.8 5.7\n90 90 120\nRh\n0.00 0.00 0.50\nRh\n0.00 0.00 0.00\nSe\n0.67 0.33 0.75\nSe\n0.33 0.67 0.25", + "slices": "Rh Rh Se Se 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - o o 0 2 - - o 0 2 o o o 0 1 o o o 0 1 o o + 1 3 - - o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - - - 1 2 o o - " + }, + { + "local_env": "R3m\nSe (1a) [Cu][Se][As].[As].[As]\nSe (1a) [Cu][Se][As].[Cu].[Cu]\nAs (1a) [Se][As]([Se])[Se].[Se]\nCu (1a) [Se][Cu]([Se])([Se])[Se]", + "composition": "AsCuSe2", + "cif_symmetrized": "data_CuAsSe2\n_symmetry_space_group_name_H-M R3m\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 17.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 160\n_chemical_formula_structural CuAsSe2\n_chemical_formula_sum 'Cu3 As3 Se6'\n_cell_volume 293.44\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x-y, z'\n 3 '-x+y, -x, z'\n 4 '-y, -x, z'\n 5 '-x+y, y, z'\n 6 'x, x-y, z'\n 7 'x+2/3, y+1/3, z+1/3'\n 8 '-y+2/3, x-y+1/3, z+1/3'\n 9 '-x+y+2/3, -x+1/3, z+1/3'\n 10 '-y+2/3, -x+1/3, z+1/3'\n 11 '-x+y+2/3, y+1/3, z+1/3'\n 12 'x+2/3, x-y+1/3, z+1/3'\n 13 'x+1/3, y+2/3, z+2/3'\n 14 '-y+1/3, x-y+2/3, z+2/3'\n 15 '-x+y+1/3, -x+2/3, z+2/3'\n 16 '-y+1/3, -x+2/3, z+2/3'\n 17 '-x+y+1/3, y+2/3, z+2/3'\n 18 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 3 0.0 0.0 0.49 1.0\n As As1 3 0.0 0.0 1.0 1.0\n Se Se2 3 0.0 0.0 0.13 1.0\n Se Se3 3 0.0 0.0 0.63 1.0\n", + "cif_p1": "data_CuAsSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 40.24\n_cell_angle_beta 40.24\n_cell_angle_gamma 40.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsSe2\n_chemical_formula_sum 'Cu1 As1 Se2'\n_cell_volume 97.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49 0.49 0.49 1.0\n As As1 1 1.0 1.0 1.0 1.0\n Se Se2 1 0.13 0.13 0.13 1.0\n Se Se3 1 0.63 0.63 0.63 1.0\n", + "zmatrix": "Cu\nAs 1 8.8\nSe 1 6.3 2 180\nSe 1 2.4 2 0 3 -90", + "mbid": "mb-log-kvrh-10701", + "atom_sequences": "Cu As Se Se", + "atom_sequences_plusplus": "Cu As Se Se 6.38 6.38 6.38 40 40 40", + "crystal_text_llm": "6.4 6.4 6.4\n40 40 40\nCu\n0.49 0.49 0.49\nAs\n1.00 1.00 1.00\nSe\n0.13 0.13 0.13\nSe\n0.63 0.63 0.63", + "slices": "Cu As Se Se 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 + + + " + }, + { + "local_env": "P6_3/mmc\nFe (2d) [Al]1234[Al]567[Al]891[Fe]1%1045[Al]45%11[Al@@]%122[Al@@]34[Al@]27[Al@]36[Al@]48[Al@]9%12[Al]154[Al]%10%1123\nAl (6h) [Al]12345[Fe]678[Al]9%103[Al]3%112[Fe]2%121[Al@]1%13[Al@@]6([Al@]67[Fe]5%10%11[Al@]216)[Al@@]18[Fe]493[Al@@]%12%131", + "composition": "Al6Fe2", + "cif_symmetrized": "data_Al3Fe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural Al3Fe\n_chemical_formula_sum 'Al6 Fe2'\n_cell_volume 109.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 6 0.17 0.34 0.25 1.0\n Fe Fe1 2 0.33 0.67 0.75 1.0\n", + "cif_p1": "data_Al3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.38\n_cell_length_c 4.37\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.97\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3Fe\n_chemical_formula_sum 'Al6 Fe2'\n_cell_volume 109.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.17 0.34 0.25 1.0\n Al Al1 1 0.66 0.83 0.25 1.0\n Al Al2 1 0.17 0.83 0.25 1.0\n Al Al3 1 0.83 0.66 0.75 1.0\n Al Al4 1 0.34 0.17 0.75 1.0\n Al Al5 1 0.83 0.17 0.75 1.0\n Fe Fe6 1 0.33 0.67 0.75 1.0\n Fe Fe7 1 0.67 0.33 0.25 1.0\n", + "zmatrix": "Al\nAl 1 2.6\nAl 2 2.6 1 60\nAl 2 2.7 1 90 3 126\nAl 4 2.6 1 46 2 180\nAl 5 2.6 4 60 1 126\nFe 1 2.7 2 61 3 -71\nFe 4 2.7 5 61 6 71", + "mbid": "mb-log-kvrh-10725", + "atom_sequences": "Al Al Al Al Al Al Fe Fe", + "atom_sequences_plusplus": "Al Al Al Al Al Al Fe Fe 5.37 5.38 4.37 90 89 120", + "crystal_text_llm": "5.4 5.4 4.4\n90 89 120\nAl\n0.17 0.34 0.25\nAl\n0.66 0.83 0.25\nAl\n0.17 0.83 0.25\nAl\n0.83 0.66 0.75\nAl\n0.34 0.17 0.75\nAl\n0.83 0.17 0.75\nFe\n0.33 0.67 0.75\nFe\n0.67 0.33 0.25", + "slices": "Al Al Al Al Al Al Fe Fe 0 7 - o o 0 7 o o o 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 6 o o - 0 6 o o o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 5 o + - 1 5 o + o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 5 - o o 4 5 o o o 4 6 o o o 4 6 o - o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + " + }, + { + "local_env": "P-3m1\nN (1a) [Ta]1[Ta]2[Ta]3[N]42[Ta]1[Ta]4[Ta]3\nTa (2d) [N][Ta]12([N])([N])[Ta]3[Ta]1[Ta]23", + "composition": "NTa2", + "cif_symmetrized": "data_Ta2N\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta2 N1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 2 0.33 0.67 0.25 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ta2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.02\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta2 N1'\n_cell_volume 40.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.33 0.67 0.25 1.0\n Ta Ta1 1 0.67 0.33 0.75 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ta\nTa 1 3.0\nN 1 2.2 2 102", + "mbid": "mb-log-kvrh-10727", + "atom_sequences": "Ta Ta N", + "atom_sequences_plusplus": "Ta Ta N 3.11 3.11 4.87 90 90 120", + "crystal_text_llm": "3.1 3.1 4.9\n89 90 120\nTa\n0.33 0.67 0.25\nTa\n0.67 0.33 0.75\nN\n0.00 0.00 0.00", + "slices": "Ta Ta N 0 2 o o o 0 2 o + o 0 2 + + o 1 2 o o + 1 2 + o + 1 2 + + + " + }, + { + "local_env": "Pm-3m\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", + "composition": "IrO3", + "cif_symmetrized": "data_IrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural IrO3\n_chemical_formula_sum 'Ir1 O3'\n_cell_volume 54.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.5 0.5 0.5 1.0\n O O1 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_IrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrO3\n_chemical_formula_sum 'Ir1 O3'\n_cell_volume 54.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ir\nO 1 1.9\nO 1 1.9 2 90\nO 1 1.9 3 90 2 90", + "mbid": "mb-log-kvrh-10730", + "atom_sequences": "Ir O O O", + "atom_sequences_plusplus": "Ir O O O 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nIr\n0.50 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.50 0.50", + "slices": "Ir O O O 0 3 o o o 0 3 o - o 0 2 o o o 0 2 + o o 0 1 o o o 0 1 o o + " + }, + { + "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Sb]1[Mg][Mg][Mg]1.[Mg][Sb][Mg].[Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Zn][Mg][Mg][Mg]1.[Mg][Zn][Mg]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Sb][Mg][Zn][Mg][Sb][Mg]\nSb (1b) [Zn][Mg][Sb]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Zn]\nMg (2d) [Mg]1[Mg][Mg][Mg][Sb]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Sb].[Zn].[Zn]\nMg (2e) [Zn]1[Mg][Sb][Mg]1.[Mg][Mg][Mg][Sb]([Mg][Mg][Mg])[Mg].[Zn]", + "composition": "Mg6SbZn", + "cif_symmetrized": "data_Mg6ZnSb\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.19\n_cell_length_b 6.47\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnSb\n_chemical_formula_sum 'Mg12 Zn2 Sb2'\n_cell_volume 354.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.08 1.0\n Mg Mg1 4 0.5 0.25 0.42 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.0 0.0 0.83 1.0\n Zn Zn4 2 0.5 0.0 0.17 1.0\n Sb Sb5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19\n_cell_length_b 6.47\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnSb\n_chemical_formula_sum 'Mg6 Zn1 Sb1'\n_cell_volume 177.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.16 0.33 0.25 1.0\n Sb Sb7 1 0.17 0.83 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 89\nMg 3 3.1 2 45 1 -180\nMg 3 3.2 1 61 4 -127\nMg 3 3.1 4 59 1 55\nZn 2 3.1 1 59 3 -55\nSb 2 3.1 4 62 7 73", + "mbid": "mb-log-kvrh-10731", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Sb", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Sb 6.19 6.47 5.19 90 90 121", + "crystal_text_llm": "6.2 6.5 5.2\n90 90 121\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.16 0.33 0.25\nSb\n0.17 0.83 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Zn Sb 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o " + }, + { + "local_env": "Amm2\nZn (1a) [Cu]1[Mg][Mg]1.[Cu]1[Mg][Mg]1.[Mg][Zn]1([Mg])[Mg][Mg]1.[Mg][Mg]\nMg (1a) [Mg][Zn@]12[Mg][Mg][Mg][Zn@@]([Mg]2)([Mg][Mg][Mg]1)[Mg].[Mg][Mg]\nCu (1b) [Cu]1[Mg][Mg]1.[Zn]1[Mg][Mg]1.[Zn]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg]\nMg (1b) [Mg][Cu]123[Mg][Mg][Mg][Cu]([Mg]3)([Mg][Mg]2)([Mg][Mg][Mg]1)[Mg]\nMg (2d) [Mg][Zn]1[Mg][Mg]1.[Cu][Mg][Mg][Mg][Zn]1[Mg][Mg]1.[Mg][Cu]\nMg (2e) [Mg][Cu]1[Mg][Mg]1.[Zn][Mg][Mg][Mg][Cu]1[Mg][Mg]1.[Mg][Zn]", + "composition": "CuMg6Zn", + "cif_symmetrized": "data_Mg6ZnCu\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.94\n_cell_length_b 6.0\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZnCu\n_chemical_formula_sum 'Mg12 Zn2 Cu2'\n_cell_volume 312.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.59 1.0\n Mg Mg1 4 0.5 0.24 0.91 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Zn Zn4 2 0.0 0.0 0.83 1.0\n Cu Cu5 2 0.5 0.0 0.67 1.0\n", + "cif_p1": "data_Mg6ZnCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 6.07\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnCu\n_chemical_formula_sum 'Mg6 Zn1 Cu1'\n_cell_volume 156.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.85 0.25 1.0\n Mg Mg1 1 0.65 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.17 0.33 0.25 1.0\n Cu Cu7 1 0.33 0.17 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.3\nMg 2 3.0 1 30\nMg 3 3.0 1 61 2 -69\nMg 2 3.1 3 120 4 -58\nMg 4 3.0 3 60 2 56\nZn 2 2.9 3 61 4 55\nCu 2 3.0 4 45 6 89", + "mbid": "mb-log-kvrh-10737", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zn Cu", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zn Cu 6.07 6.07 4.94 90 90 120", + "crystal_text_llm": "6.1 6.1 4.9\n90 90 120\nMg\n0.17 0.85 0.25\nMg\n0.65 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.17 0.33 0.25\nCu\n0.33 0.17 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Zn Cu 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 6 o + o 0 6 o o o 0 3 o o - 0 3 o o o 0 7 o + - 0 7 o + o 1 7 o o - 1 7 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "Imm2\nO (1a) O1[Ni]234[Nd@]56[Ni]781[Nd@@]2([Nd@]357)[Nd@]468\nO (1b) O1[Ni]234[Nd@]56[Ni]781[Nd@@]2([Nd@]357)[Nd@]468\nNi (1b) [O][Ni]([O])([O])[O]\nO (2d) O1[Nd]2O[Nd@]34O[Nd]1O[Nd@](O2)(O3)O4\nNd (2d) [O][Nd]([O])([O])([O])([O])[O].[O].[O]", + "composition": "Nd2NiO4", + "cif_symmetrized": "data_Nd2NiO4\n_symmetry_space_group_name_H-M Immm\n_cell_length_a 3.96\n_cell_length_b 4.07\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 71\n_chemical_formula_structural Nd2NiO4\n_chemical_formula_sum 'Nd4 Ni2 O8'\n_cell_volume 196.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 '-x+1/2, -y+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 'x+1/2, y+1/2, -z+1/2'\n 13 'x+1/2, -y+1/2, -z+1/2'\n 14 '-x+1/2, y+1/2, z+1/2'\n 15 '-x+1/2, y+1/2, -z+1/2'\n 16 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 4 0.0 0.0 0.35 1.0\n Ni Ni1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.5 0.25 1.0\n O O3 2 0.0 0.5 0.0 1.0\n O O4 2 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Nd2NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 6.72\n_cell_length_c 4.07\n_cell_angle_alpha 72.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2NiO4\n_chemical_formula_sum 'Nd2 Ni1 O4'\n_cell_volume 98.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.65 0.3 0.35 1.0\n Nd Nd1 1 0.35 0.7 0.65 1.0\n Ni Ni2 1 1.0 0.0 1.0 1.0\n O O3 1 0.5 0.0 1.0 1.0\n O O4 1 0.75 0.5 0.75 1.0\n O O5 1 1.0 0.0 0.5 1.0\n O O6 1 0.25 0.51 0.25 1.0\n", + "zmatrix": "Nd\nNd 1 3.7\nNi 1 3.4 2 110\nO 3 2.0 1 54 2 64\nO 2 2.3 1 37 4 57\nO 3 2.0 1 53 4 123\nO 1 2.3 2 37 5 180", + "mbid": "mb-log-kvrh-10740", + "atom_sequences": "Nd Nd Ni O O O O", + "atom_sequences_plusplus": "Nd Nd Ni O O O O 3.96 6.72 4.07 72 90 107", + "crystal_text_llm": "4.0 6.7 4.1\n72 89 107\nNd\n0.65 0.30 0.35\nNd\n0.35 0.70 0.65\nNi\n1.00 0.00 1.00\nO\n0.50 0.00 1.00\nO\n0.75 0.50 0.75\nO\n1.00 0.00 0.50\nO\n0.25 0.51 0.25", + "slices": "Nd Nd Ni O O O O 0 3 o o - 0 3 o o o 0 5 - o o 0 5 o o o 0 6 o o o 0 6 + o o 0 4 o o - 0 4 o o o 1 6 o o o 1 6 o o + 1 4 - o o 1 4 o o o 1 5 - + o 1 5 o + o 1 3 o + - 1 3 o + o 2 5 o o o 2 5 o o + 2 3 o o o 2 3 + o o 4 6 o o o 4 6 o o + 4 6 + o o 4 6 + o + " + }, + { + "local_env": "I4_1/amd\nY (2a) [Ge]1[Ge][Ge]2[Y]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Y][Ge@@]12[Ge][Y]3[Ge@@]42[Y]2[Ge]1[Y@@]342", + "composition": "Ge4Y2", + "cif_symmetrized": "data_YGe2\n_symmetry_space_group_name_H-M I4_1/amd\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 16.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 141\n_chemical_formula_structural YGe2\n_chemical_formula_sum 'Y4 Ge8'\n_cell_volume 265.77\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y, x+1/2, z+1/4'\n 3 '-x+1/2, -y+1/2, z+1/2'\n 4 'y+1/2, -x, z+3/4'\n 5 'x, -y+1/2, -z+1/4'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y, -z+3/4'\n 8 'y+1/2, x+1/2, -z+1/2'\n 9 '-x, -y+1/2, -z+1/4'\n 10 'y, -x, -z'\n 11 'x+1/2, y, -z+3/4'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x, y, z'\n 14 'y, x+1/2, z+1/4'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 '-y+1/2, -x, z+3/4'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-y+1/2, x, z+3/4'\n 19 '-x, -y, z'\n 20 'y, -x+1/2, z+1/4'\n 21 'x+1/2, -y, -z+3/4'\n 22 '-y+1/2, -x+1/2, -z+1/2'\n 23 '-x, y+1/2, -z+1/4'\n 24 'y, x, -z'\n 25 '-x+1/2, -y, -z+3/4'\n 26 'y+1/2, -x+1/2, -z+1/2'\n 27 'x, y+1/2, -z+1/4'\n 28 '-y, x, -z'\n 29 '-x+1/2, y+1/2, z+1/2'\n 30 'y+1/2, x, z+3/4'\n 31 'x, -y, z'\n 32 '-y, -x+1/2, z+1/4'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 4 0.0 0.0 0.0 1.0\n Ge Ge1 8 0.0 0.0 0.42 1.0\n", + "cif_p1": "data_YGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 8.79\n_cell_angle_alpha 103.13\n_cell_angle_beta 103.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGe2\n_chemical_formula_sum 'Y2 Ge4'\n_cell_volume 132.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.88 0.62 0.25 1.0\n Y Y5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", + "zmatrix": "Y\nY 1 6.1\nGe 2 3.1 1 70\nGe 1 3.1 2 24 3 152\nGe 4 2.5 3 26 2 122\nGe 4 2.6 1 65 5 145", + "mbid": "mb-log-kvrh-10741", + "atom_sequences": "Y Y Ge Ge Ge Ge", + "atom_sequences_plusplus": "Y Y Ge Ge Ge Ge 4.0 4.0 8.79 103 103 90", + "crystal_text_llm": "4.0 4.0 8.8\n103 103 89\nY\n0.88 0.62 0.25\nY\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", + "slices": "Y Y Ge Ge Ge Ge 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 2 o - - 0 2 o o - 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 4 o o o 0 4 + o o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 - o o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 5 o o + 1 5 o + + 2 4 o o o 2 5 o + + 2 5 + + + 3 5 o o o 3 4 o - o 3 4 o o o " + }, + { + "local_env": "P6_3/mmc\nV (2a) [N][V]([N])([N])([N])([N])[N]\nN (2c) [V]12[V]3[V@@]45[V@@]62[V@@]21[V@@]34[N@]562", + "composition": "N2V2", + "cif_symmetrized": "data_VN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VN\n_chemical_formula_sum 'V2 N2'\n_cell_volume 34.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n N N1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_VN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VN\n_chemical_formula_sum 'V2 N2'\n_cell_volume 34.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n N N2 1 0.33 0.67 0.25 1.0\n N N3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "V\nV 1 2.7\nN 1 2.1 2 50\nN 1 2.1 3 97 2 138", + "mbid": "mb-log-kvrh-10742", + "atom_sequences": "V V N N", + "atom_sequences_plusplus": "V V N N 2.75 2.75 5.31 90 90 120", + "crystal_text_llm": "2.8 2.8 5.3\n90 90 119\nV\n0.00 0.00 0.50\nV\n0.00 0.00 0.00\nN\n0.33 0.67 0.25\nN\n0.67 0.33 0.75", + "slices": "V V N N 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o o o 1 3 - - - 1 3 - o - 1 3 o o - 1 2 - - o 1 2 o - o 1 2 o o o " + }, + { + "local_env": "Pm-3m\nTi (3c) [O][Ti]([O])([O])[O]\nO (3d) [Ti]1[Ti][Ti]2[Ti]1O2", + "composition": "O3Ti3", + "cif_symmetrized": "data_TiO\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti3 O3'\n_cell_volume 68.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 3 0.0 0.5 0.5 1.0\n O O1 3 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_TiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti3 O3'\n_cell_volume 68.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.0 1.0\n O O5 1 0.5 0.0 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 2.9\nTi 1 2.9 2 60\nO 1 2.0 2 45 3 125\nO 1 2.0 3 45 4 -90\nO 2 2.0 3 45 4 90", + "mbid": "mb-log-kvrh-10744", + "atom_sequences": "Ti Ti Ti O O O", + "atom_sequences_plusplus": "Ti Ti Ti O O O 4.09 4.09 4.09 90 90 90", + "crystal_text_llm": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", + "slices": "Ti Ti Ti O O O 0 3 o o o 0 3 o + o 0 4 o o o 0 4 o o + 1 3 o o o 1 3 + o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 + o o 2 5 o o o 2 5 o + o " + }, + { + "local_env": "P4/mmm\nGd (1a) [O][Gd]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nCl (1b) [Te]1O[Te]O[Te]O[Te]O1.[Te]1O[Te]O[Te]O[Te]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nO (1c) [O][Gd]1([O])O[Te]O[Gd]O[Te]O1.[O][Gd][O].[O].[Gd]\nTe (2h) [O][Te][O].[O].[O].[O]\nO (4i) [Gd][Gd]1O[Te]O[Te]O1", + "composition": "ClGdO5Te2", + "cif_symmetrized": "data_GdTe2ClO5\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural GdTe2ClO5\n_chemical_formula_sum 'Gd1 Te2 Cl1 O5'\n_cell_volume 132.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.0 0.0 1.0\n Te Te1 2 0.5 0.5 0.26 1.0\n Cl Cl2 1 0.0 0.0 0.5 1.0\n O O3 4 0.0 0.5 0.18 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", + "cif_p1": "data_GdTe2ClO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdTe2ClO5\n_chemical_formula_sum 'Gd1 Te2 Cl1 O5'\n_cell_volume 132.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd3 1 0.0 0.0 1.0 1.0\n Te Te1 1 0.5 0.5 0.74 1.0\n Te Te4 1 0.5 0.5 0.26 1.0\n Cl Cl7 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.18 1.0\n O O2 1 0.0 0.5 0.18 1.0\n O O5 1 0.0 0.5 0.82 1.0\n O O6 1 0.5 0.5 0.0 1.0\n O O8 1 0.5 0.0 0.82 1.0\n", + "zmatrix": "Gd\nTe 1 3.6\nTe 2 4.1 1 128\nCl 2 3.5 3 53 1 0\nO 3 2.1 4 70 2 134\nO 3 2.1 5 84 4 -70\nO 2 2.1 1 44 4 76\nO 3 2.2 6 71 5 72\nO 2 2.1 1 44 7 -152", + "mbid": "mb-log-kvrh-10748", + "atom_sequences": "Gd Te Te Cl O O O O O", + "atom_sequences_plusplus": "Gd Te Te Cl O O O O O 3.94 3.94 8.54 90 90 90", + "crystal_text_llm": "3.9 3.9 8.5\n90 90 90\nGd\n0.00 0.00 1.00\nTe\n0.50 0.50 0.74\nTe\n0.50 0.50 0.26\nCl\n0.00 0.00 0.50\nO\n0.50 0.00 0.18\nO\n0.00 0.50 0.18\nO\n0.00 0.50 0.82\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.82", + "slices": "Gd Te Te Cl O O O O O 0 7 - - + 0 7 - o + 0 7 o - + 0 7 o o + 0 8 - o o 0 8 o o o 0 4 - o + 0 4 o o + 0 6 o - o 0 6 o o o 0 5 o - + 0 5 o o + 1 6 o o o 1 6 + o o 1 8 o o o 1 8 o + o 1 7 o o + 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 5 o o o 2 5 + o o 2 4 o o o 2 4 o + o 2 7 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 4 - o o 3 4 o o o 3 8 - o o 3 8 o o o 3 3 + o o 3 3 o + o 3 5 o - o 3 5 o o o 3 6 o - o 3 6 o o o 4 7 o - o 4 7 o o o 5 7 - o o 5 7 o o o 6 7 - o + 6 7 o o + 7 8 o o - 7 8 o + - " + }, + { + "local_env": "P-6m2\nZr (1c) [Y]1234[Y]567[Y]891[Zr]1%1045[Y]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@]48[Zr@@]9%12[Y]154[Y]%10%1123\nY (1f) [Zr]1234[Zr]567[Zr]891[Y]1%1045[Zr]45%11[Y@@]%122[Y@@]34[Y@]27[Y@]36[Y@]48[Y@]9%12[Zr]154[Zr]%10%1123", + "composition": "YZr", + "cif_symmetrized": "data_YZr\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural YZr\n_chemical_formula_sum 'Y1 Zr1'\n_cell_volume 54.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.67 0.33 0.5 1.0\n Zr Zr1 1 0.33 0.67 0.0 1.0\n", + "cif_p1": "data_YZr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZr\n_chemical_formula_sum 'Y1 Zr1'\n_cell_volume 54.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.67 0.33 0.75 1.0\n Zr Zr1 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Y\nZr 1 3.3", + "mbid": "mb-log-kvrh-10754", + "atom_sequences": "Y Zr", + "atom_sequences_plusplus": "Y Zr 3.42 3.42 5.4 90 90 120", + "crystal_text_llm": "3.4 3.4 5.4\n89 90 119\nY\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25", + "slices": "Y Zr 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o " + }, + { + "local_env": "Pnnm\nRu (2a) [N][Ru]([N])([N])([N])([N])[N]\nN (4g) [N][N]", + "composition": "N4Ru2", + "cif_symmetrized": "data_RuN2\n_symmetry_space_group_name_H-M Pnnm\n_cell_length_a 4.11\n_cell_length_b 4.93\n_cell_length_c 2.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 58\n_chemical_formula_structural RuN2\n_chemical_formula_sum 'Ru2 N4'\n_cell_volume 55.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x+1/2, -y+1/2, -z+1/2'\n 6 '-x+1/2, y+1/2, z+1/2'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 2 0.0 0.0 0.0 1.0\n N N1 4 0.12 0.41 0.0 1.0\n", + "cif_p1": "data_RuN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.72\n_cell_length_b 4.11\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuN2\n_chemical_formula_sum 'Ru2 N4'\n_cell_volume 55.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.38 0.91 1.0\n N N3 1 0.0 0.12 0.41 1.0\n N N4 1 0.5 0.62 0.09 1.0\n N N5 1 0.0 0.88 0.59 1.0\n", + "zmatrix": "Ru\nRu 1 3.5\nN 2 2.1 1 123\nN 1 2.1 2 34 3 23\nN 2 2.1 4 88 1 19\nN 2 2.1 3 88 5 -85", + "mbid": "mb-log-kvrh-10757", + "atom_sequences": "Ru Ru N N N N", + "atom_sequences_plusplus": "Ru Ru N N N N 2.72 4.11 4.93 90 90 90", + "crystal_text_llm": "2.7 4.1 4.9\n90 90 90\nRu\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.38 0.91\nN\n0.00 0.12 0.41\nN\n0.50 0.62 0.09\nN\n0.00 0.88 0.59", + "slices": "Ru Ru N N N N 0 4 - - o 0 4 o - o 0 2 - o - 0 2 o o - 0 5 o - - 0 3 o o o 1 3 o o o 1 3 + o o 1 5 o o o 1 5 + o o 1 2 o o o 1 4 o o o 2 4 o o + 3 5 o - o " + }, + { + "local_env": "C2/m\nFe (1a) [S][Fe]([S])([S])([S])([S])[S]\nLi (1c) [S][Fe]([S])[S].[Li]S[Fe]([S])[S]\nS (2i) [Li]S([Fe])([Fe])([Fe])([Li])[Li]", + "composition": "FeLiS2", + "cif_symmetrized": "data_LiFeS2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.41\n_cell_length_b 3.41\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural LiFeS2\n_chemical_formula_sum 'Li1 Fe1 S2'\n_cell_volume 57.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n S S2 2 0.33 0.67 0.21 1.0\n", + "cif_p1": "data_LiFeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.4\n_cell_length_c 5.73\n_cell_angle_alpha 89.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeS2\n_chemical_formula_sum 'Li1 Fe1 S2'\n_cell_volume 57.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n S S2 1 0.33 0.67 0.21 1.0\n S S3 1 0.67 0.33 0.79 1.0\n", + "zmatrix": "Li\nFe 1 4.5\nS 2 2.3 1 70\nS 1 2.6 3 63 2 -131", + "mbid": "mb-log-kvrh-10758", + "atom_sequences": "Li Fe S S", + "atom_sequences_plusplus": "Li Fe S S 3.42 3.4 5.73 89 90 120", + "crystal_text_llm": "3.4 3.4 5.7\n89 90 120\nLi\n1.00 0.00 0.50\nFe\n0.00 0.00 0.00\nS\n0.33 0.67 0.21\nS\n0.67 0.33 0.79", + "slices": "Li Fe S S 0 2 o - o 0 2 + o o 0 2 + - o 0 3 o - o 0 3 o o o 0 3 + o o 0 1 + o o 0 1 + o + 1 3 - - - 1 3 - o - 1 3 o o - 1 2 - - o 1 2 o o o 1 2 o - o " + }, + { + "local_env": "Pm-3m\nV (1a) [V@@]123[Co]456[Co]781[V@@]14[Co@]49[V@]%108[Co]8%11%122[Co]2%13%143[V@]35[Co]5%15%16%14[V]6782[Co]%10%12%15([V@@]%11%135)[V@]9%16[Co@@]143\nCo (1b) [Co@@]123[V@]45[V@]61[Co@]14[V]4789[Co@@]%106[V]6%112[V]2%123[Co@]35[V]5%1317[Co]14%11%12[V]4735[Co@]62[V]8%1014[Co@@]9%137", + "composition": "CoV", + "cif_symmetrized": "data_VCo\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 2.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural VCo\n_chemical_formula_sum 'V1 Co1'\n_cell_volume 24.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_VCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 2.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCo\n_chemical_formula_sum 'V1 Co1'\n_cell_volume 24.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "V\nCo 1 2.5", + "mbid": "mb-log-kvrh-10759", + "atom_sequences": "V Co", + "atom_sequences_plusplus": "V Co 2.9 2.9 2.9 90 90 90", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 90\nV\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", + "slices": "V Co 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P-3m1\nO (1a) [Ag]1[Ag][Ag]1O[Ag]1[Ag][Ag]1\nAg (2d) [O][Ag]12([O])([O])[Ag]3[Ag]1[Ag]23", + "composition": "Ag2O", + "cif_symmetrized": "data_Ag2O\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Ag2O\n_chemical_formula_sum 'Ag2 O1'\n_cell_volume 44.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 2 0.33 0.67 0.29 1.0\n O O1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Ag2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2O\n_chemical_formula_sum 'Ag2 O1'\n_cell_volume 44.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.33 0.67 0.29 1.0\n Ag Ag2 1 0.67 0.33 0.71 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ag\nAg 1 2.8\nO 1 2.3 2 101", + "mbid": "mb-log-kvrh-10761", + "atom_sequences": "Ag Ag O", + "atom_sequences_plusplus": "Ag Ag O 3.22 3.22 4.99 90 90 120", + "crystal_text_llm": "3.2 3.2 5.0\n90 90 120\nAg\n0.33 0.67 0.29\nAg\n0.67 0.33 0.71\nO\n0.00 0.00 0.00", + "slices": "Ag Ag O 0 1 - o o 0 1 o o o 0 1 o + o 0 2 o + o 0 2 o o o 0 2 + + o 1 2 o o + 1 2 + o + 1 2 + + + " + }, + { + "local_env": "Pm-3m\nAu (1a) [Ti]1234[Ti@@]56[Au@]71[Ti]1894[Au@]43[Ti]3%10%11%12[Au@@]25[Ti]25%133[Au@@]36[Ti]671[Au@]18[Ti]784%10[Au]9%1126[Ti]5317[Au@@]%12%138\nTi (1b) [Au]12[Ti@]34[Au]5[Ti@@]61[Au@@]17[Ti@]85[Au@@]53[Ti]39%101[Au@@]14[Ti@@]42[Au@@]63[Ti@@]27[Au@@]94[Ti@]51[Au@]8%102", + "composition": "AuTi", + "cif_symmetrized": "data_TiAu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural TiAu\n_chemical_formula_sum 'Ti1 Au1'\n_cell_volume 35.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_TiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAu\n_chemical_formula_sum 'Ti1 Au1'\n_cell_volume 35.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Ti\nAu 1 2.8", + "mbid": "mb-log-kvrh-10773", + "atom_sequences": "Ti Au", + "atom_sequences_plusplus": "Ti Au 3.28 3.28 3.28 90 90 90", + "crystal_text_llm": "3.3 3.3 3.3\n90 90 90\nTi\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", + "slices": "Ti Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "R-3m\nCo (1a) [S][Co]([S])([S])([S])([S])[S]\nS (2c) [Co][S]([Co])[Co]", + "composition": "CoS2", + "cif_symmetrized": "data_CoS2\n_symmetry_space_group_name_H-M R-3m\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 21.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 166\n_chemical_formula_structural CoS2\n_chemical_formula_sum 'Co3 S6'\n_cell_volume 190.04\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\n 13 'x+2/3, y+1/3, z+1/3'\n 14 '-x+2/3, -y+1/3, -z+1/3'\n 15 '-y+2/3, x-y+1/3, z+1/3'\n 16 'y+2/3, -x+y+1/3, -z+1/3'\n 17 '-x+y+2/3, -x+1/3, z+1/3'\n 18 'x-y+2/3, x+1/3, -z+1/3'\n 19 'y+2/3, x+1/3, -z+1/3'\n 20 '-y+2/3, -x+1/3, z+1/3'\n 21 'x-y+2/3, -y+1/3, -z+1/3'\n 22 '-x+y+2/3, y+1/3, z+1/3'\n 23 '-x+2/3, -x+y+1/3, -z+1/3'\n 24 'x+2/3, x-y+1/3, z+1/3'\n 25 'x+1/3, y+2/3, z+2/3'\n 26 '-x+1/3, -y+2/3, -z+2/3'\n 27 '-y+1/3, x-y+2/3, z+2/3'\n 28 'y+1/3, -x+y+2/3, -z+2/3'\n 29 '-x+y+1/3, -x+2/3, z+2/3'\n 30 'x-y+1/3, x+2/3, -z+2/3'\n 31 'y+1/3, x+2/3, -z+2/3'\n 32 '-y+1/3, -x+2/3, z+2/3'\n 33 'x-y+1/3, -y+2/3, -z+2/3'\n 34 '-x+y+1/3, y+2/3, z+2/3'\n 35 '-x+1/3, -x+y+2/3, -z+2/3'\n 36 'x+1/3, x-y+2/3, z+2/3'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 3 0.0 0.0 0.0 1.0\n S S1 6 0.0 0.0 0.39 1.0\n", + "cif_p1": "data_CoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.34\n_cell_length_b 7.34\n_cell_length_c 7.34\n_cell_angle_alpha 25.27\n_cell_angle_beta 25.27\n_cell_angle_gamma 25.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoS2\n_chemical_formula_sum 'Co1 S2'\n_cell_volume 63.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n S S1 1 0.61 0.61 0.61 1.0\n S S2 1 0.39 0.39 0.39 1.0\n", + "zmatrix": "Co\nS 1 12.9\nS 2 4.6 1 0", + "mbid": "mb-log-kvrh-10777", + "atom_sequences": "Co S S", + "atom_sequences_plusplus": "Co S S 7.34 7.34 7.34 25 25 25", + "crystal_text_llm": "7.3 7.3 7.3\n25 25 25\nCo\n0.00 0.00 0.00\nS\n0.61 0.61 0.61\nS\n0.39 0.39 0.39", + "slices": "Co S S 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - " + }, + { + "local_env": "Pm-3m\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (3c) [Al]O[Al]", + "composition": "AlBiO3", + "cif_symmetrized": "data_AlBiO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al1 Bi1 O3'\n_cell_volume 54.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Bi Bi1 1 0.0 0.0 0.0 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al1 Bi1 O3'\n_cell_volume 54.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al3 1 0.5 0.5 0.5 1.0\n Bi Bi4 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Al\nBi 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", + "mbid": "mb-log-kvrh-10797", + "atom_sequences": "Al Bi O O O", + "atom_sequences_plusplus": "Al Bi O O O 3.79 3.79 3.79 90 90 90", + "crystal_text_llm": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", + "slices": "Al Bi O O O 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o " + }, + { + "local_env": "C222_1\nAu (2a) [O][Au](F)(F)[O]\nF (2b) [O][Au](F)F.[O][Au]F\nO (4c) [O][O]", + "composition": "Au2F2O4", + "cif_symmetrized": "data_AuO2F\n_symmetry_space_group_name_H-M C222_1\n_cell_length_a 6.93\n_cell_length_b 8.55\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 20\n_chemical_formula_structural AuO2F\n_chemical_formula_sum 'Au4 O8 F4'\n_cell_volume 257.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 'x, -y, -z'\n 4 '-x, y, -z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, z+1/2'\n 7 'x+1/2, -y+1/2, -z'\n 8 '-x+1/2, y+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 4 0.22 0.5 0.5 1.0\n O O1 8 0.09 0.12 0.72 1.0\n F F2 4 0.0 0.38 0.25 1.0\n", + "cif_p1": "data_AuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 101.93\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuO2F\n_chemical_formula_sum 'Au2 O4 F2'\n_cell_volume 128.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.0 0.72 0.72 1.0\n Au Au1 1 0.5 0.28 0.28 1.0\n O O2 1 0.72 0.03 0.78 1.0\n O O3 1 0.22 0.97 0.22 1.0\n O O4 1 0.28 0.78 0.03 1.0\n O O5 1 0.78 0.22 0.97 1.0\n F F6 1 0.75 0.62 0.38 1.0\n F F7 1 0.25 0.38 0.62 1.0\n", + "zmatrix": "Au\nAu 1 3.8\nO 2 3.5 1 87\nO 1 3.5 2 68 3 154\nO 4 1.3 2 54 1 -152\nO 3 1.3 2 108 1 -46\nF 2 2.1 5 61 4 -57\nF 2 2.1 1 27 7 119", + "mbid": "mb-log-kvrh-10802", + "atom_sequences": "Au Au O O O O F F", + "atom_sequences_plusplus": "Au Au O O O O F F 4.35 5.5 5.5 101 90 90", + "crystal_text_llm": "4.3 5.5 5.5\n101 90 90\nAu\n0.00 0.72 0.72\nAu\n0.50 0.28 0.28\nO\n0.72 0.03 0.78\nO\n0.22 0.97 0.22\nO\n0.28 0.78 0.03\nO\n0.78 0.22 0.97\nF\n0.75 0.62 0.38\nF\n0.25 0.38 0.62", + "slices": "Au Au O O O O F F 0 6 - o o 0 2 - + o 0 7 o o o 0 4 o o + 1 3 o - o 1 7 o o o 1 5 o o - 1 6 o o o 2 5 o o o 3 4 o o o " + }, + { + "local_env": "Pm-3m\nPt (1a) [Zr@@]123[Zr@]45[Zr@@]63[Zr]378[Zr@]92[Zr@]21[Zr@@]14[Zr]4%105[Zr]567[Pt]6784[Zr]421[Zr]396[Zr]%10574\nZr (3c) [Pt@]123[Zr@]45[Zr@@]61[Zr@@]17[Zr@@]84[Pt]495[Zr]5%103[Zr@]32[Pt]261[Zr]163[Zr]345[Zr]9%1021[Pt]7863", + "composition": "PtZr3", + "cif_symmetrized": "data_Zr3Pt\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Zr3Pt\n_chemical_formula_sum 'Zr3 Pt1'\n_cell_volume 82.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.5 0.5 1.0\n Pt Pt1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Pt\n_chemical_formula_sum 'Zr3 Pt1'\n_cell_volume 82.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Zr Zr2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.1\nZr 1 3.1 2 60\nPt 1 3.1 2 60 3 71", + "mbid": "mb-log-kvrh-10806", + "atom_sequences": "Zr Zr Zr Pt", + "atom_sequences_plusplus": "Zr Zr Zr Pt 4.35 4.35 4.35 90 90 90", + "crystal_text_llm": "4.4 4.4 4.4\n90 90 90\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nZr\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Pt 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o " + }, + { + "local_env": "P4/nmm\nMn (2a) [Mn]12[Mn@@]34[Mn]5[Mn]6789%102[Sb]3[Mn@]25[Mn]9[Mn@]3([Mn]7[Mn@@]1([Sb]46)[Sb]83)[Sb]%102\nSb (2c) [Mn]1[Mn]234[Mn]51[Mn][Mn]165[Sb]3[Mn]41([Mn]2)[Mn]6.[Mn]\nMn (2c) [Sb][Mn]123456[Sb]7[Mn]894[Mn]43([Sb]1[Mn]154[Sb]2[Mn]6781)[Sb]9", + "composition": "Mn4Sb2", + "cif_symmetrized": "data_Mn2Sb\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural Mn2Sb\n_chemical_formula_sum 'Mn4 Sb2'\n_cell_volume 99.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 2 0.0 0.0 0.0 1.0\n Mn Mn1 2 0.0 0.5 0.71 1.0\n Sb Sb2 2 0.0 0.5 0.28 1.0\n", + "cif_p1": "data_Mn2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2Sb\n_chemical_formula_sum 'Mn4 Sb2'\n_cell_volume 99.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.5 0.0 0.29 1.0\n Mn Mn3 1 0.0 0.5 0.71 1.0\n Sb Sb4 1 0.5 0.0 0.72 1.0\n Sb Sb5 1 0.0 0.5 0.28 1.0\n", + "zmatrix": "Mn\nMn 1 2.8\nMn 1 2.7 2 59\nMn 3 3.9 1 96 2 -94\nSb 3 2.7 4 46 1 149\nSb 1 2.7 2 59 4 -20", + "mbid": "mb-log-kvrh-10810", + "atom_sequences": "Mn Mn Mn Mn Sb Sb", + "atom_sequences_plusplus": "Mn Mn Mn Mn Sb Sb 3.93 3.93 6.43 90 90 90", + "crystal_text_llm": "3.9 3.9 6.4\n90 90 90\nMn\n0.50 0.50 0.00\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.29\nMn\n0.00 0.50 0.71\nSb\n0.50 0.00 0.72\nSb\n0.00 0.50 0.28", + "slices": "Mn Mn Mn Mn Sb Sb 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o - 0 3 + o - 0 5 o o o 0 5 + o o 0 4 o o - 0 4 o + - 0 2 o o o 0 2 o + o 1 4 - o - 1 4 o o - 1 2 - o o 1 2 o o o 1 3 o - - 1 3 o o - 1 5 o - o 1 5 o o o 2 5 o - o 2 5 o o o 2 5 + - o 2 5 + o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o 3 5 o o o " + }, + { + "local_env": "P-42c\nCu (2a) [Se]1[Cu]2[Cu]341([Se]2)[Se][Cu]4[Se]3\nCu (2e) [Fe]1[Se][Fe]2[Se][Fe][Se][Fe]([Se]1)[Cu]2.[Cu].[Cu]\nFe (4m) [Se]1[Cu]2[Fe]341([Se]2)[Se][Cu]4[Se]3\nSe (8n) [Cu][Cu]1[Fe][Se][Fe]1", + "composition": "Cu4Fe4Se8", + "cif_symmetrized": "data_FeCuSe2\n_symmetry_space_group_name_H-M P-42m\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 111\n_chemical_formula_structural FeCuSe2\n_chemical_formula_sum 'Fe2 Cu2 Se4'\n_cell_volume 167.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 'x, -y, -z'\n 6 'y, x, z'\n 7 '-x, y, -z'\n 8 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 2 0.0 0.5 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.0 0.5 1.0\n Se Se3 4 0.26 0.26 0.75 1.0\n", + "cif_p1": "data_FeCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCuSe2\n_chemical_formula_sum 'Fe4 Cu4 Se8'\n_cell_volume 335.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.0 0.5 1.0 1.0\n Fe Fe5 1 0.5 0.0 0.0 1.0\n Fe Fe6 1 0.0 0.5 0.5 1.0\n Fe Fe7 1 0.5 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.25 1.0\n Cu Cu3 1 0.0 0.0 0.75 1.0\n Se Se8 1 0.26 0.26 0.13 1.0\n Se Se9 1 0.26 0.74 0.87 1.0\n Se Se10 1 0.74 0.26 0.87 1.0\n Se Se11 1 0.26 0.74 0.37 1.0\n Se Se12 1 0.74 0.26 0.37 1.0\n Se Se13 1 0.74 0.74 0.13 1.0\n Se Se14 1 0.74 0.74 0.63 1.0\n Se Se15 1 0.26 0.26 0.63 1.0\n", + "zmatrix": "Fe\nFe 1 11.9\nFe 1 5.6 2 19\nFe 3 3.9 2 55 1 0\nCu 2 2.7 4 90 3 -45\nCu 3 2.7 4 45 5 71\nCu 5 2.8 6 0 2 0\nCu 6 2.8 1 26 3 180\nSe 2 2.4 7 37 5 92\nSe 1 2.4 8 88 3 -37\nSe 10 3.7 1 92 8 -60\nSe 3 2.4 9 55 4 106\nSe 4 2.4 12 55 9 72\nSe 9 3.7 13 61 12 72\nSe 10 3.8 11 61 12 -34\nSe 3 2.4 4 37 8 38", + "mbid": "mb-log-kvrh-10813", + "atom_sequences": "Fe Fe Fe Fe Cu Cu Cu Cu Se Se Se Se Se Se Se Se", + "atom_sequences_plusplus": "Fe Fe Fe Fe Cu Cu Cu Cu Se Se Se Se Se Se Se Se 5.46 5.46 11.23 90 90 90", + "crystal_text_llm": "5.5 5.5 11.2\n90 90 90\nFe\n0.00 0.50 1.00\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.00 0.25\nCu\n0.00 0.00 0.75\nSe\n0.26 0.26 0.13\nSe\n0.26 0.74 0.87\nSe\n0.74 0.26 0.87\nSe\n0.26 0.74 0.37\nSe\n0.74 0.26 0.37\nSe\n0.74 0.74 0.13\nSe\n0.74 0.74 0.63\nSe\n0.26 0.26 0.63", + "slices": "Cu Cu Fe Fe Se Se Se Se 0 7 - - o 0 6 - o - 0 3 - o o 0 3 o o o 0 5 o - - 0 2 o - - 0 2 o o - 0 1 o o - 0 1 o o o 0 4 o o o 1 7 - - o 1 6 - o o 1 5 o - o 1 4 o o o 2 6 - o o 2 7 - o + 2 4 o o + 2 5 o o o 3 5 o - - 3 4 o o o 3 7 o - o 3 6 o o - " + }, + { + "local_env": "Pm-3m\nCe (1a) [Ce][Te][Ce][Te][Ce@]12[Te][Ce][Te][Ce@]([Te]1)([Te]2)[Te][Ce][Te][Ce]\nTe (1b) [Te]1[Ce@@]23[Ce]4[Te][Ce]5674[Ce@]43[Te][Ce@@]31[Ce@]12[Te][Ce]241([Ce]53([Te]6)[Te]2)[Te]7", + "composition": "CeTe", + "cif_symmetrized": "data_CeTe\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural CeTe\n_chemical_formula_sum 'Ce1 Te1'\n_cell_volume 57.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_CeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeTe\n_chemical_formula_sum 'Ce1 Te1'\n_cell_volume 57.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ce\nTe 1 3.3", + "mbid": "mb-log-kvrh-10816", + "atom_sequences": "Ce Te", + "atom_sequences_plusplus": "Ce Te 3.86 3.86 3.86 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nCe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50", + "slices": "Ce Te 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "Amm2\nZr (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ti][Zr]1([Ti])[Mg][Mg]1.[Mg].[Mg]\nMg (1a) [Mg][Zr]1[Mg][Mg][Mg][Mg][Zr]([Mg][Mg][Mg][Mg][Mg]1)[Mg]\nTi (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Zr][Ti]1([Zr])[Mg][Mg]1.[Mg].[Mg]\nMg (1b) [Mg][Ti]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Ti]1[Mg][Mg][Mg]1\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Zr][Mg][Mg][Mg][Mg][Mg][Zr]([Ti])[Ti]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg][Ti]1[Mg][Mg][Mg]1.[Zr][Ti]1[Mg][Zr]1", + "composition": "Mg6TiZr", + "cif_symmetrized": "data_Mg6ZrTi\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 5.0\n_cell_length_b 6.31\n_cell_length_c 11.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6ZrTi\n_chemical_formula_sum 'Mg12 Zr2 Ti2'\n_cell_volume 352.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.24 0.58 1.0\n Mg Mg1 4 0.5 0.24 0.92 1.0\n Mg Mg2 2 0.0 0.0 0.33 1.0\n Mg Mg3 2 0.5 0.0 0.17 1.0\n Zr Zr4 2 0.0 0.0 0.82 1.0\n Ti Ti5 2 0.5 0.0 0.68 1.0\n", + "cif_p1": "data_Mg6ZrTi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZrTi\n_chemical_formula_sum 'Mg6 Zr1 Ti1'\n_cell_volume 176.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.18 0.84 0.25 1.0\n Mg Mg1 1 0.66 0.32 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zr Zr6 1 0.18 0.32 0.25 1.0\n Ti Ti7 1 0.32 0.18 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 5.6\nMg 1 3.1 2 30\nMg 1 3.1 3 60 2 69\nMg 2 3.1 3 119 4 -58\nMg 3 3.1 2 59 5 -1\nZr 2 3.1 4 44 3 -92\nTi 7 3.0 4 61 2 55", + "mbid": "mb-log-kvrh-10826", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Zr Ti", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Zr Ti 6.42 6.42 5.0 90 90 121", + "crystal_text_llm": "6.4 6.4 5.0\n90 90 121\nMg\n0.18 0.84 0.25\nMg\n0.66 0.32 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZr\n0.18 0.32 0.25\nTi\n0.32 0.18 0.75", + "slices": "Mg Mg Mg Mg Mg Mg Zr Ti 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 5 o o - 1 5 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 4 o + - 2 4 o + o 2 5 o o - 2 5 o o o 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o " + }, + { + "local_env": "P-62m\nAs (1b) [As]12[Mn@]34[Rh]567[Mn@]82[Rh]29%10[Mn@]%111[Rh]13([Mn@]45[As]([Mn@@]2%111)[Mn@@]689)[As]7%10\nAs (2c) [As]12[Rh@]34[Mn]567[Rh@]82[Mn]29%10[Rh@]%111[Mn]13([Rh@]45[As]([Rh@@]2%111)[Rh@@]689)[As]7%10\nMn (3f) [Rh]1=[Rh][Mn@]23[As]4[Rh]562[Rh]278[Mn]1[Rh]19%10[Rh]%1134[As]9[Mn]57%10%11([As]21)[As]68\nRh (3g) [Rh]12[Mn]3[As]4[Mn@@]52[As]2[Mn@@]61[As]1[Mn@@]76[Rh]689[Mn@]3([Rh@@]421)[As]8[Mn@]56[As]79", + "composition": "As3Mn3Rh3", + "cif_symmetrized": "data_MnAsRh\n_symmetry_space_group_name_H-M P-62m\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 189\n_chemical_formula_structural MnAsRh\n_chemical_formula_sum 'Mn3 As3 Rh3'\n_cell_volume 128.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 'y, x, z'\n 8 '-x, -x+y, -z'\n 9 'x-y, -y, z'\n 10 'y, x, -z'\n 11 '-x, -x+y, z'\n 12 'x-y, -y, -z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 3 0.0 0.7 0.0 1.0\n As As1 2 0.33 0.67 0.0 1.0\n As As2 1 0.0 0.0 0.5 1.0\n Rh Rh3 3 0.0 0.36 0.5 1.0\n", + "cif_p1": "data_MnAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAsRh\n_chemical_formula_sum 'Mn3 As3 Rh3'\n_cell_volume 128.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.3 0.3 0.0 1.0\n Mn Mn1 1 0.0 0.7 0.0 1.0\n Mn Mn2 1 0.7 0.0 0.0 1.0\n As As3 1 0.0 0.0 0.5 1.0\n As As4 1 0.33 0.67 0.0 1.0\n As As5 1 0.67 0.33 0.0 1.0\n Rh Rh6 1 0.36 0.0 0.5 1.0\n Rh Rh7 1 0.64 0.64 0.5 1.0\n Rh Rh8 1 0.0 0.36 0.5 1.0\n", + "zmatrix": "Mn\nMn 1 4.3\nMn 1 4.3 2 170\nAs 1 2.6 2 94 3 144\nAs 1 2.5 2 30 4 -144\nAs 3 2.5 1 30 5 0\nRh 4 2.5 6 36 1 174\nRh 6 2.7 5 42 1 -122\nRh 4 2.5 5 36 1 -174", + "mbid": "mb-log-kvrh-10827", + "atom_sequences": "Mn Mn Mn As As As Rh Rh Rh", + "atom_sequences_plusplus": "Mn Mn Mn As As As Rh Rh Rh 6.97 6.97 3.05 90 90 120", + "crystal_text_llm": "7.0 7.0 3.1\n90 90 120\nMn\n0.30 0.30 0.00\nMn\n0.00 0.70 0.00\nMn\n0.70 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.00\nAs\n0.67 0.33 0.00\nRh\n0.36 0.00 0.50\nRh\n0.64 0.64 0.50\nRh\n0.00 0.36 0.50", + "slices": "Mn Mn Mn As As As Rh Rh Rh 0 3 o o - 0 3 o o o 0 8 o o - 0 8 o o o 0 4 o o o 0 6 o o - 0 6 o o o 0 7 o o - 0 7 o o o 0 0 o o + 0 5 o o o 1 7 - o - 1 7 - o o 1 5 - o o 1 3 o + - 1 3 o + o 1 8 o o - 1 8 o o o 1 4 o o o 1 6 o + - 1 6 o + o 1 1 o o + 2 4 o - o 2 6 o o - 2 6 o o o 2 5 o o o 2 7 o - - 2 7 o - o 2 8 + o - 2 8 + o o 2 3 + o - 2 3 + o o 2 2 o o + 3 7 - - o 3 8 o o o 3 6 o o o 4 8 o o - 4 8 o o o 4 6 o + - 4 6 o + o 4 7 o o - 4 7 o o o 4 4 o o + 5 6 o o - 5 6 o o o 5 7 o o - 5 7 o o o 5 8 + o - 5 8 + o o 5 5 o o + 6 6 o o + 7 7 o o + 8 8 o o + " + }, + { + "local_env": "P6_3/mmc\nCr (2a) [Se][Cr]([Se])([Se])([Se])([Se])[Se]\nSe (2c) [Se]1[Cr][Cr]1.[Cr][Cr].[Cr][Cr]", + "composition": "Cr2Se2", + "cif_symmetrized": "data_CrSe\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural CrSe\n_chemical_formula_sum 'Cr2 Se2'\n_cell_volume 75.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 2 0.0 0.0 0.0 1.0\n Se Se1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_CrSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSe\n_chemical_formula_sum 'Cr2 Se2'\n_cell_volume 75.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.33 0.67 0.25 1.0\n Se Se3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Cr\nCr 1 3.1\nSe 2 2.7 1 55\nSe 2 2.7 3 90 1 135", + "mbid": "mb-log-kvrh-10843", + "atom_sequences": "Cr Cr Se Se", + "atom_sequences_plusplus": "Cr Cr Se Se 3.78 3.78 6.14 90 90 120", + "crystal_text_llm": "3.8 3.8 6.1\n90 90 120\nCr\n0.00 0.00 0.00\nCr\n0.00 0.00 0.50\nSe\n0.33 0.67 0.25\nSe\n0.67 0.33 0.75", + "slices": "Cr Cr Se Se 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "P4/nmm\nMn (2a) [La]12[Mn]345[La]6[Mn]789[La]%10%111[Ge@@]58[Mn]158%1237[Mn]372[Ge@@]41[La]167[Mn]%118([Ge@@]%1053)[Ge@]9%121\nLa (2c) [Ge@@]123[La@]45[La]671[La]183[La]324[La]249%10%11%12%1371[Ge@@]15[Mn]57%10[Ge@@]34[Mn]3%137[Ge@@]89[Mn]4%123[Ge@@]62[Mn]%11154\nGe (2c) [Ge]123[Mn]456[Mn]781[Mn]192[Mn]234[La]345[La]567[La]681[La]923[La]456", + "composition": "Ge2La2Mn2", + "cif_symmetrized": "data_LaMnGe\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural LaMnGe\n_chemical_formula_sum 'La2 Mn2 Ge2'\n_cell_volume 135.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 2 0.0 0.5 0.32 1.0\n Mn Mn1 2 0.0 0.0 0.0 1.0\n Ge Ge2 2 0.0 0.5 0.8 1.0\n", + "cif_p1": "data_LaMnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnGe\n_chemical_formula_sum 'La2 Mn2 Ge2'\n_cell_volume 135.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.75 0.75 0.32 1.0\n La La5 1 0.25 0.25 0.68 1.0\n Mn Mn0 1 0.25 0.75 0.0 1.0\n Mn Mn1 1 0.75 0.25 0.0 1.0\n Ge Ge2 1 0.25 0.25 0.2 1.0\n Ge Ge3 1 0.75 0.75 0.8 1.0\n", + "zmatrix": "La\nLa 1 4.0\nMn 1 3.2 2 94\nMn 3 3.1 1 61 2 -92\nGe 3 2.6 4 54 1 -81\nGe 2 3.2 1 55 5 -180", + "mbid": "mb-log-kvrh-10845", + "atom_sequences": "La La Mn Mn Ge Ge", + "atom_sequences_plusplus": "La La Mn Mn Ge Ge 4.38 4.38 7.1 90 90 90", + "crystal_text_llm": "4.4 4.4 7.1\n90 90 90\nLa\n0.75 0.75 0.32\nLa\n0.25 0.25 0.68\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nGe\n0.25 0.25 0.20\nGe\n0.75 0.75 0.80", + "slices": "La La Mn Mn Ge Ge 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 2 o o o 0 2 + o o 0 3 o o o 0 3 o + o 0 5 o o - 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 3 - o + 1 3 o o + 1 2 o - + 1 2 o o + 1 4 o o o 1 4 o o + 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + o 2 5 - o - 2 5 o o - 2 4 o o o 2 4 o + o 3 4 o o o 3 4 + o o 3 5 o - - 3 5 o o - " + }, + { + "local_env": "I-4m2\nHo (1a) [S][Ho]([S])([S])([S])([S])[S]\nCd (1b) [S][Cd]([S])([S])([S])([S])[S]\nHo (1d) [S][Ho]([S])([S])([S])([S])[S]\nS (2e) [Cd][S](=[Ho])([Ho])[Ho]\nS (2f) [Cd][S]([Ho])([Ho])([Ho])[Cd]", + "composition": "CdHo2S4", + "cif_symmetrized": "data_Ho2CdS4\n_symmetry_space_group_name_H-M I-4m2\n_cell_length_a 5.5\n_cell_length_b 5.5\n_cell_length_c 11.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 119\n_chemical_formula_structural Ho2CdS4\n_chemical_formula_sum 'Ho4 Cd2 S8'\n_cell_volume 332.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 'y, -x, -z'\n 3 '-x, -y, z'\n 4 '-y, x, -z'\n 5 '-x, y, z'\n 6 '-y, -x, -z'\n 7 'x, -y, z'\n 8 'y, x, -z'\n 9 'x+1/2, y+1/2, z+1/2'\n 10 'y+1/2, -x+1/2, -z+1/2'\n 11 '-x+1/2, -y+1/2, z+1/2'\n 12 '-y+1/2, x+1/2, -z+1/2'\n 13 '-x+1/2, y+1/2, z+1/2'\n 14 '-y+1/2, -x+1/2, -z+1/2'\n 15 'x+1/2, -y+1/2, z+1/2'\n 16 'y+1/2, x+1/2, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 2 0.0 0.0 0.0 1.0\n Ho Ho1 2 0.0 0.5 0.75 1.0\n Cd Cd2 2 0.0 0.0 0.5 1.0\n S S3 4 0.0 0.0 0.24 1.0\n S S4 4 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_Ho2CdS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78\n_cell_length_b 10.29\n_cell_length_c 6.74\n_cell_angle_alpha 29.2\n_cell_angle_beta 54.76\n_cell_angle_gamma 40.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2CdS4\n_chemical_formula_sum 'Ho2 Cd1 S4'\n_cell_volume 166.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.5 0.0 1.0 1.0\n Ho Ho2 1 0.75 0.5 0.0 1.0\n Cd Cd0 1 0.25 0.5 1.0 1.0\n S S3 1 0.99 0.5 0.51 1.0\n S S4 1 0.51 0.5 0.49 1.0\n S S5 1 0.25 0.0 0.49 1.0\n S S6 1 0.75 1.0 0.51 1.0\n", + "zmatrix": "Ho\nHo 1 3.9\nCd 1 3.9 2 90\nS 3 4.7 2 55 1 135\nS 2 2.7 1 45 3 0\nS 1 4.8 2 90 5 145\nS 4 3.9 3 91 5 150", + "mbid": "mb-log-kvrh-10854", + "atom_sequences": "Ho Ho Cd S S S S", + "atom_sequences_plusplus": "Ho Ho Cd S S S S 7.78 10.29 6.74 29 54 40", + "crystal_text_llm": "7.8 10.3 6.7\n29 54 40\nHo\n0.50 0.00 1.00\nHo\n0.75 0.50 0.00\nCd\n0.25 0.50 1.00\nS\n0.99 0.50 0.51\nS\n0.51 0.50 0.49\nS\n0.25 0.00 0.49\nS\n0.75 1.00 0.51", + "slices": "Ho Ho Cd S S S S 0 4 o - + 0 4 o o o 0 3 - o o 0 3 o - + 0 5 o o + 0 6 o - o 1 6 o - o 1 6 o o - 1 5 o + - 1 5 + o o 1 4 o o o 1 3 o o - 2 5 o o + 2 5 o + o 2 3 - o + 2 6 - o o 2 6 o - + 2 4 o o o " + }, + { + "local_env": "P4_2/mnm\nRe (2a) [O][Re]([O])([O])([O])([O])[O]\nO (4f) [O][Re]([Re][O])O[Re]", + "composition": "O4Re2", + "cif_symmetrized": "data_ReO2\n_symmetry_space_group_name_H-M P4_2/mnm\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 2.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 136\n_chemical_formula_structural ReO2\n_chemical_formula_sum 'Re2 O4'\n_cell_volume 66.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y+1/2, x+1/2, z+1/2'\n 4 'y+1/2, -x+1/2, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y+1/2, -x+1/2, z+1/2'\n 8 '-y+1/2, x+1/2, -z+1/2'\n 9 'x+1/2, -y+1/2, -z+1/2'\n 10 '-x+1/2, y+1/2, z+1/2'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x+1/2, y+1/2, -z+1/2'\n 14 'x+1/2, -y+1/2, z+1/2'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 2 0.0 0.0 0.0 1.0\n O O1 4 0.22 0.78 0.5 1.0\n", + "cif_p1": "data_ReO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO2\n_chemical_formula_sum 'Re2 O4'\n_cell_volume 66.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re4 1 0.5 0.5 0.5 1.0\n Re Re5 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.72 0.72 1.0\n O O1 1 0.5 0.78 0.22 1.0\n O O2 1 0.0 0.28 0.28 1.0\n O O3 1 0.5 0.22 0.78 1.0\n", + "zmatrix": "Re\nRe 1 3.7\nO 1 2.0 2 116\nO 1 2.0 3 90 2 90\nO 2 2.0 1 21 4 -90\nO 1 2.0 3 90 5 -90", + "mbid": "mb-log-kvrh-10860", + "atom_sequences": "Re Re O O O O", + "atom_sequences_plusplus": "Re Re O O O O 2.74 4.92 4.92 90 90 90", + "crystal_text_llm": "2.7 4.9 4.9\n90 90 90\nRe\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.00 0.72 0.72\nO\n0.50 0.78 0.22\nO\n0.00 0.28 0.28\nO\n0.50 0.22 0.78", + "slices": "Re Re O O O O 0 4 o o o 0 4 + o o 0 2 o o o 0 2 + o o 0 5 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 5 - o - 1 5 o o - 1 2 o - - 1 4 o o o " + }, + { + "local_env": "P6_3/m\nMg (18h) [Mg][Ge]([Mg][Ge]1([Mg])[Mg][Ge]([Mg]1)([Mg])[Mg])([Mg])[Mg]\nGe (6c) [Mg][Mg][Ge]([Mg][Mg])([Mg][Mg])[Mg].[Mg].[Mg]", + "composition": "Ge6Mg18", + "cif_symmetrized": "data_Mg3Ge\n_symmetry_space_group_name_H-M P6_3/m\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 176\n_chemical_formula_structural Mg3Ge\n_chemical_formula_sum 'Mg6 Ge2'\n_cell_volume 178.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 6 0.09 0.37 0.75 1.0\n Ge Ge1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Mg3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.04\n_cell_length_b 12.04\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ge\n_chemical_formula_sum 'Mg18 Ge6'\n_cell_volume 534.09\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.55 0.82 0.25 1.0\n Mg Mg1 1 0.27 0.45 0.25 1.0\n Mg Mg2 1 0.18 0.73 0.25 1.0\n Mg Mg3 1 0.45 0.18 0.75 1.0\n Mg Mg4 1 0.73 0.55 0.75 1.0\n Mg Mg5 1 0.82 0.27 0.75 1.0\n Mg Mg6 1 0.22 0.15 0.25 1.0\n Mg Mg7 1 0.93 0.78 0.25 1.0\n Mg Mg8 1 0.85 0.07 0.25 1.0\n Mg Mg9 1 0.78 0.85 0.75 1.0\n Mg Mg10 1 0.07 0.22 0.75 1.0\n Mg Mg11 1 0.15 0.93 0.75 1.0\n Mg Mg12 1 0.89 0.49 0.25 1.0\n Mg Mg13 1 0.6 0.11 0.25 1.0\n Mg Mg14 1 0.51 0.4 0.25 1.0\n Mg Mg15 1 0.11 0.51 0.75 1.0\n Mg Mg16 1 0.4 0.89 0.75 1.0\n Mg Mg17 1 0.49 0.6 0.75 1.0\n Ge Ge18 1 0.67 0.67 0.25 1.0\n Ge Ge19 1 1.0 0.33 0.25 1.0\n Ge Ge20 1 0.33 0.0 0.25 1.0\n Ge Ge21 1 0.33 0.33 0.75 1.0\n Ge Ge22 1 0.0 0.67 0.75 1.0\n Ge Ge23 1 0.67 1.0 0.75 1.0\n", + "zmatrix": "Mg\nMg 1 4.1\nMg 2 4.1 1 60\nMg 2 5.1 1 107 3 -154\nMg 4 4.1 1 41 2 180\nMg 5 4.1 4 60 2 -154\nMg 2 3.3 4 39 5 155\nMg 5 3.3 1 65 6 81\nMg 6 3.3 4 108 5 -138\nMg 8 3.2 5 61 1 44\nMg 7 3.2 2 62 4 90\nMg 3 3.3 1 108 2 138\nMg 5 3.2 6 50 8 19\nMg 6 3.2 4 50 9 19\nMg 4 3.2 5 50 7 19\nMg 2 3.2 3 50 11 -19\nMg 3 3.2 1 50 12 -19\nMg 1 3.2 2 50 10 -19\nGe 1 2.8 8 30 15 0\nGe 13 2.8 9 30 6 104\nGe 7 2.8 14 30 4 -104\nGe 4 2.8 11 30 18 0\nGe 16 2.8 12 30 3 -104\nGe 10 2.8 17 30 1 104", + "mbid": "mb-log-kvrh-10862", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ge Ge Ge Ge Ge Ge", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ge Ge Ge Ge Ge Ge 12.04 12.04 4.25 90 90 120", + "crystal_text_llm": "12.0 12.0 4.3\n90 90 120\nMg\n0.55 0.82 0.25\nMg\n0.27 0.45 0.25\nMg\n0.18 0.73 0.25\nMg\n0.45 0.18 0.75\nMg\n0.73 0.55 0.75\nMg\n0.82 0.27 0.75\nMg\n0.22 0.15 0.25\nMg\n0.93 0.78 0.25\nMg\n0.85 0.07 0.25\nMg\n0.78 0.85 0.75\nMg\n0.07 0.22 0.75\nMg\n0.15 0.93 0.75\nMg\n0.89 0.49 0.25\nMg\n0.60 0.11 0.25\nMg\n0.51 0.40 0.25\nMg\n0.11 0.51 0.75\nMg\n0.40 0.89 0.75\nMg\n0.49 0.60 0.75\nGe\n0.67 0.67 0.25\nGe\n1.00 0.33 0.25\nGe\n0.33 0.00 0.25\nGe\n0.33 0.33 0.75\nGe\n0.00 0.67 0.75\nGe\n0.67 1.00 0.75", + "slices": "Ge Ge Mg Mg Mg Mg Mg Mg 0 7 - o o 0 7 o o o 0 4 o - o 0 2 o o + 0 6 - o o 0 6 o o o 0 5 - o o 0 5 o o o 0 3 o o o 1 6 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 + o o 1 5 o o - 1 7 o + o 1 4 o o o 1 4 + o o 2 6 - o o 2 6 o o o 2 3 o o o 2 7 - o - 2 7 o o - 2 5 - o - 2 5 o o - 2 4 o o o 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 3 4 o o o 3 7 - + o 3 7 o + o 4 7 - + o 4 7 o + o 4 5 - o - 4 5 o o - 4 6 - + o 4 6 o + o 5 7 o o o 5 6 o o o 6 7 o o o " + }, + { + "local_env": "Pm-3m\nCu (1a) [Zr@@]123[Zr@]45[Zr]673[Cu]389%10[Zr]%11%122[Zr@]21[Zr@@]14[Zr]453[Zr@]37[Zr]69%12[Zr@]5%11[Zr]821[Zr]%10435\nZr (3c) [Zr]1234[Zr]567[Cu@@]83[Zr]39%10[Cu@]%112[Zr@@]21[Zr@@]16[Cu@@]67[Zr]78%10[Zr]8453[Zr]39%11[Cu@@]21[Zr]6783", + "composition": "CuZr3", + "cif_symmetrized": "data_Zr3Cu\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Zr3Cu\n_chemical_formula_sum 'Zr3 Cu1'\n_cell_volume 80.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 3 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Zr3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Cu\n_chemical_formula_sum 'Zr3 Cu1'\n_cell_volume 80.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Zr Zr1 1 0.5 0.5 0.0 1.0\n Zr Zr2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Zr\nZr 1 3.0\nZr 1 3.0 2 60\nCu 2 3.0 3 60 1 -71", + "mbid": "mb-log-kvrh-10864", + "atom_sequences": "Zr Zr Zr Cu", + "atom_sequences_plusplus": "Zr Zr Zr Cu 4.31 4.31 4.31 90 90 90", + "crystal_text_llm": "4.3 4.3 4.3\n90 90 90\nZr\n0.00 0.50 0.50\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00", + "slices": "Zr Zr Zr Cu 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + }, + { + "local_env": "I4/mmm\nW (1a) [Re@@]123[Re@@]45[Re@]61[Re]178[Re@@]94[Re]4%105[Re]5%113[Re@@]32[Re]261[Re]163[Re@]45[Re]896[W]7%10%1121\nRe (1b) [Re]1234[Re]567[W@]83[Re]39%10[W@]%112[Re@@]21[Re@@]16[W@]67[Re]78%10[Re]8453[Re]39%11[W@@]21[Re]6783\nRe (2d) [W]1234[Re]567[Re@@]82[Re]29%10[Re@]%111[Re@]13[W]3%126[Re]6452[W]28%10[Re@]73[Re]362[W@]9%11[Re@@]1%123", + "composition": "Re3W", + "cif_symmetrized": "data_Re3W\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 7.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Re3W\n_chemical_formula_sum 'Re6 W2'\n_cell_volume 123.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 4 0.0 0.5 0.25 1.0\n Re Re1 2 0.0 0.0 0.5 1.0\n W W2 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Re3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 131.65\n_cell_angle_beta 131.65\n_cell_angle_gamma 70.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3W\n_chemical_formula_sum 'Re3 W1'\n_cell_volume 61.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.75 0.25 0.5 1.0\n Re Re1 1 0.25 0.75 0.5 1.0\n Re Re2 1 0.5 0.5 0.0 1.0\n W W3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Re\nRe 1 2.8\nRe 1 2.8 2 60\nW 2 2.8 1 60 3 109", + "mbid": "mb-log-kvrh-10867", + "atom_sequences": "Re Re Re W", + "atom_sequences_plusplus": "Re Re Re W 4.83 4.83 4.83 131 131 70", + "crystal_text_llm": "4.8 4.8 4.8\n131 131 70\nRe\n0.75 0.25 0.50\nRe\n0.25 0.75 0.50\nRe\n0.50 0.50 0.00\nW\n0.00 0.00 0.00", + "slices": "Re Re Re W 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + " + }, + { + "local_env": "P6_3/mmc\nTc (2a) [N][Tc]([N])([N])([N])([N])[N]\nN (2c) [Tc]12[Tc]3[Tc@@]45[Tc@@]62[Tc@@]21[Tc@@]34[N@]562", + "composition": "N2Tc2", + "cif_symmetrized": "data_TcN\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural TcN\n_chemical_formula_sum 'Tc2 N2'\n_cell_volume 39.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 2 0.0 0.0 0.0 1.0\n N N1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_TcN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcN\n_chemical_formula_sum 'Tc2 N2'\n_cell_volume 39.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.0 0.0 0.5 1.0\n Tc Tc1 1 0.0 0.0 0.0 1.0\n N N2 1 0.67 0.33 0.75 1.0\n N N3 1 0.33 0.67 0.25 1.0\n", + "zmatrix": "Tc\nTc 1 2.9\nN 1 2.2 2 131\nN 1 2.2 2 49 3 60", + "mbid": "mb-log-kvrh-10877", + "atom_sequences": "Tc Tc N N", + "atom_sequences_plusplus": "Tc Tc N N 2.82 2.82 5.72 90 90 120", + "crystal_text_llm": "2.8 2.8 5.7\n90 90 119\nTc\n0.00 0.00 0.50\nTc\n0.00 0.00 0.00\nN\n0.67 0.33 0.75\nN\n0.33 0.67 0.25", + "slices": "Tc Tc N N 0 3 - - o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o o o 1 2 - - - 1 2 - o - 1 2 o o - 1 3 - - o 1 3 o - o 1 3 o o o " + }, + { + "local_env": "Pm-3m\nAs (1a) [Np]12[Np@]34[As]5[Np@@]61[Np]145[As]4[Np]5789[Np]%102([As]35)[As]6[Np]235%10[As]1[Np]495([As]72)[As]83\nNp (1b) [Np]1[As]2[Np][As]1[Np@]13[As]4[Np]567[As]8[Np]2[As]5[Np@@]24[As]3[Np@]8([As]16)[As]72", + "composition": "AsNp", + "cif_symmetrized": "data_NpAs\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural NpAs\n_chemical_formula_sum 'Np1 As1'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.5 0.5 0.5 1.0\n As As1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_NpAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpAs\n_chemical_formula_sum 'Np1 As1'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Np\nAs 1 3.0", + "mbid": "mb-log-kvrh-10881", + "atom_sequences": "Np As", + "atom_sequences_plusplus": "Np As 3.5 3.5 3.5 90 90 90", + "crystal_text_llm": "3.5 3.5 3.5\n90 90 90\nNp\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00", + "slices": "Np As 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + " + }, + { + "local_env": "P4/mmm\nNa (1a) [Na][Na].[Na][As].[Na][As].[Na][As].[As].[As].[As].[As].[As]\nAs (1d) [Na][Na].[Na][Na].[Na].[Na].[Na].[Na].[As].[As].[As].[As].[As]", + "composition": "AsNa", + "cif_symmetrized": "data_NaAs\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural NaAs\n_chemical_formula_sum 'Na1 As1'\n_cell_volume 41.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_NaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAs\n_chemical_formula_sum 'Na1 As1'\n_cell_volume 41.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Na\nAs 1 3.1", + "mbid": "mb-log-kvrh-10883", + "atom_sequences": "Na As", + "atom_sequences_plusplus": "Na As 3.03 3.03 4.5 90 90 90", + "crystal_text_llm": "3.0 3.0 4.5\n90 90 90\nNa\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50", + "slices": "Na As 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o " + }, + { + "local_env": "P4/mmm\nHf (1a) [Ga][Hf]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (4i) [Ga]1[Hf]2[Co]31([Ga]2)[Ga]1[Ga]3[Co]231[Ga][Hf]3[Ga]2", + "composition": "CoGa4Hf", + "cif_symmetrized": "data_HfGa4Co\n_symmetry_space_group_name_H-M P4/mmm\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 123\n_chemical_formula_structural HfGa4Co\n_chemical_formula_sum 'Hf1 Ga4 Co1'\n_cell_volume 107.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 4 0.0 0.5 0.29 1.0\n Co Co2 1 0.0 0.0 0.5 1.0\n", + "cif_p1": "data_HfGa4Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa4Co\n_chemical_formula_sum 'Hf1 Ga4 Co1'\n_cell_volume 107.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.0 0.71 1.0\n Ga Ga2 1 0.0 0.5 0.71 1.0\n Ga Ga3 1 0.5 0.0 0.29 1.0\n Ga Ga4 1 0.0 0.5 0.29 1.0\n Co Co5 1 0.0 0.0 0.5 1.0\n", + "zmatrix": "Hf\nGa 1 5.0\nGa 2 2.9 1 73\nGa 2 2.6 1 24 3 -132\nGa 3 2.6 1 24 4 111\nCo 2 2.4 3 54 4 -48", + "mbid": "mb-log-kvrh-10884", + "atom_sequences": "Hf Ga Ga Ga Ga Co", + "atom_sequences_plusplus": "Hf Ga Ga Ga Ga Co 4.1 4.1 6.41 90 90 90", + "crystal_text_llm": "4.1 4.1 6.4\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.50 0.00 0.71\nGa\n0.00 0.50 0.71\nGa\n0.50 0.00 0.29\nGa\n0.00 0.50 0.29\nCo\n0.00 0.00 0.50", + "slices": "Hf Ga Ga Ga Ga Co 0 1 - o - 0 1 o o - 0 3 - o o 0 3 o o o 0 2 o - - 0 2 o o - 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 5 o o o 1 5 + o o 1 3 o o o 2 5 o o o 2 5 o + o 2 4 o o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 5 o o o 3 5 + o o 4 5 o o o 4 5 o + o " + }, + { + "local_env": "P-6m2\nN (1a) [W]12[W]3[W@@]45[W@@]62[W@@]21[W@@]34[N@]562\nW (1d) [N][W]([N])([N])([N])([N])[N]", + "composition": "NW", + "cif_symmetrized": "data_WN\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural WN\n_chemical_formula_sum 'W1 N1'\n_cell_volume 20.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.33 0.67 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_WN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WN\n_chemical_formula_sum 'W1 N1'\n_cell_volume 20.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.33 0.67 0.5 1.0\n N N0 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "W\nN 1 2.2", + "mbid": "mb-log-kvrh-10886", + "atom_sequences": "W N", + "atom_sequences_plusplus": "W N 2.88 2.88 2.91 90 90 120", + "crystal_text_llm": "2.9 2.9 2.9\n90 90 120\nW\n0.33 0.67 0.50\nN\n0.00 0.00 0.00", + "slices": "W N 0 1 o + o 0 1 o + + 0 1 o o o 0 1 o o + 0 1 + + o 0 1 + + + " + }, + { + "local_env": "P6_3/mmc\nV (2a) [Sb]1[V]2[Sb][V]341([Sb]2)[Sb][V]([Sb]3)[Sb]4\nSb (2c) [V][V][Sb]1[V][V]1.[V][V]", + "composition": "Sb2V2", + "cif_symmetrized": "data_VSb\n_symmetry_space_group_name_H-M P6_3/mmc\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 194\n_chemical_formula_structural VSb\n_chemical_formula_sum 'V2 Sb2'\n_cell_volume 82.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 'x-y, x, z+1/2'\n 4 '-x+y, -x, -z+1/2'\n 5 '-y, x-y, z'\n 6 'y, -x+y, -z'\n 7 '-x, -y, z+1/2'\n 8 'x, y, -z+1/2'\n 9 '-x+y, -x, z'\n 10 'x-y, x, -z'\n 11 'y, -x+y, z+1/2'\n 12 '-y, x-y, -z+1/2'\n 13 '-y, -x, -z+1/2'\n 14 'y, x, z+1/2'\n 15 '-x, -x+y, -z'\n 16 'x, x-y, z'\n 17 '-x+y, y, -z+1/2'\n 18 'x-y, -y, z+1/2'\n 19 'y, x, -z'\n 20 '-y, -x, z'\n 21 'x, x-y, -z+1/2'\n 22 '-x, -x+y, z+1/2'\n 23 'x-y, -y, -z'\n 24 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 2 0.0 0.0 0.0 1.0\n Sb Sb1 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_VSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSb\n_chemical_formula_sum 'V2 Sb2'\n_cell_volume 82.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "V\nV 1 2.8\nSb 2 2.8 1 60\nSb 2 2.8 3 83 1 131", + "mbid": "mb-log-kvrh-10907", + "atom_sequences": "V V Sb Sb", + "atom_sequences_plusplus": "V V Sb Sb 4.14 4.14 5.59 90 90 120", + "crystal_text_llm": "4.1 4.1 5.6\n90 90 119\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", + "slices": "V V Sb Sb 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - - - 0 3 o o - 0 1 o o - 0 1 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o " + }, + { + "local_env": "Pmc2_1\nO (2a) O1[Ti][Cd][Ti]1.[Cd]\nCd (2a) [O][Cd]([O])([O])[O].[O].[O].[O].[O]\nO (2b) O1[Ti][Cd][Ti]1.[Cd]\nCd (2b) [O][Cd]([O])([O])[O].[O].[O].[O].[O]\nO (4c) O1[Ti][Cd][Ti]1.[Cd]\nTi (4c) [O][Ti]([O])([O])([O])([O])[O]\nO (4c) [Ti]O[Ti].[Cd]", + "composition": "Cd4O12Ti4", + "cif_symmetrized": "data_TiCdO3\n_symmetry_space_group_name_H-M Pmc2_1\n_cell_length_a 7.69\n_cell_length_b 5.4\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 26\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti4 Cd4 O12'\n_cell_volume 229.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z+1/2'\n 3 '-x, y, z'\n 4 'x, -y, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 4 0.25 0.24 0.17 1.0\n Cd Cd1 2 0.0 0.25 0.62 1.0\n Cd Cd2 2 0.5 0.26 0.69 1.0\n O O3 4 0.2 0.05 0.84 1.0\n O O4 4 0.3 0.44 0.44 1.0\n O O5 2 0.0 0.34 0.17 1.0\n O O6 2 0.5 0.16 0.11 1.0\n", + "cif_p1": "data_TiCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.52\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti4 Cd4 O12'\n_cell_volume 229.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti12 1 0.76 0.67 0.25 1.0\n Ti Ti13 1 0.24 0.17 0.75 1.0\n Ti Ti14 1 0.24 0.17 0.25 1.0\n Ti Ti15 1 0.76 0.67 0.75 1.0\n Cd Cd16 1 0.26 0.69 0.5 1.0\n Cd Cd17 1 0.74 0.19 0.5 1.0\n Cd Cd18 1 0.75 0.12 0.0 1.0\n Cd Cd19 1 0.25 0.62 0.0 1.0\n O O0 1 0.05 0.84 0.8 1.0\n O O1 1 0.95 0.34 0.2 1.0\n O O2 1 0.95 0.34 0.8 1.0\n O O3 1 0.05 0.84 0.2 1.0\n O O4 1 0.44 0.44 0.7 1.0\n O O5 1 0.56 0.94 0.3 1.0\n O O6 1 0.56 0.94 0.7 1.0\n O O7 1 0.44 0.44 0.3 1.0\n O O8 1 0.16 0.11 0.5 1.0\n O O9 1 0.84 0.61 0.5 1.0\n O O10 1 0.34 0.17 0.0 1.0\n O O11 1 0.66 0.67 0.0 1.0\n", + "zmatrix": "Ti\nTi 1 5.5\nTi 2 3.8 1 46\nTi 1 3.8 2 46 3 180\nCd 1 3.3 4 54 2 48\nCd 1 3.2 4 54 2 -43\nCd 3 3.4 1 59 6 -89\nCd 3 3.1 1 56 7 -90\nO 5 2.7 2 77 4 -86\nO 1 2.1 7 36 6 59\nO 4 2.1 6 55 2 98\nO 8 2.3 5 42 3 132\nO 2 1.9 4 14 5 7\nO 1 1.9 5 52 12 59\nO 4 1.9 5 52 13 -139\nO 3 1.9 1 14 5 -7\nO 3 2.0 2 16 16 -162\nO 1 2.0 4 16 6 -56\nO 3 2.0 7 40 8 53\nO 1 2.0 8 40 14 -115", + "mbid": "mb-log-kvrh-10911", + "atom_sequences": "Ti Ti Ti Ti Cd Cd Cd Cd O O O O O O O O O O O O", + "atom_sequences_plusplus": "Ti Ti Ti Ti Cd Cd Cd Cd O O O O O O O O O O O O 5.4 5.52 7.69 90 90 90", + "crystal_text_llm": "5.4 5.5 7.7\n90 90 90\nTi\n0.76 0.67 0.25\nTi\n0.24 0.17 0.75\nTi\n0.24 0.17 0.25\nTi\n0.76 0.67 0.75\nCd\n0.26 0.69 0.50\nCd\n0.74 0.19 0.50\nCd\n0.75 0.12 0.00\nCd\n0.25 0.62 0.00\nO\n0.05 0.84 0.80\nO\n0.95 0.34 0.20\nO\n0.95 0.34 0.80\nO\n0.05 0.84 0.20\nO\n0.44 0.44 0.70\nO\n0.56 0.94 0.30\nO\n0.56 0.94 0.70\nO\n0.44 0.44 0.30\nO\n0.16 0.11 0.50\nO\n0.84 0.61 0.50\nO\n0.34 0.17 0.00\nO\n0.66 0.67 0.00", + "slices": "Ti Ti Ti Ti Cd Cd Cd Cd O O O O O O O O O O O O 0 15 o o o 0 19 o o o 0 13 o o o 0 9 o o o 0 17 o o o 0 11 + o o 1 16 o o o 1 8 o - o 1 10 - o o 1 14 o - o 1 12 o o o 1 18 o o + 2 11 o - o 2 16 o o o 2 9 - o o 2 13 o - o 2 18 o o o 2 15 o o o 3 12 o o o 3 14 o o o 3 19 o o + 3 17 o o o 3 10 o o o 3 8 + o o 4 17 - o o 4 11 o o o 4 16 o + o 4 8 o o o 4 15 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 13 o - o 5 14 o - o 5 15 o o o 5 12 o o o 5 16 + o o 5 9 o o o 5 17 o o o 5 10 o o o 6 14 o - - 6 19 o - o 6 13 o - o 6 18 o o o 6 8 + - - 6 11 + - o 6 10 o o - 6 9 o o o 7 10 - o - 7 9 - o o 7 8 o o - 7 11 o o o 7 12 o o - 7 18 o o o 7 15 o o o 7 19 o o o " + }, + { + "local_env": "P4/nmm\nO (2a) O1[Gd]2345O[Gd]6781O[Gd]5(O3)(O4)O[Gd]8(O2)(O6)O7\nO (2c) O1[Gd]234[Gd]561O[Gd]1786[Gd]4(O2)(O1)O[Gd](O3)(O5)(O7)O8\nGd (2c) [O][Gd]([O])([O])([O])([O])[O].[O].[O].[O]", + "composition": "Gd2O4", + "cif_symmetrized": "data_GdO2\n_symmetry_space_group_name_H-M P4/nmm\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 129\n_chemical_formula_structural GdO2\n_chemical_formula_sum 'Gd2 O4'\n_cell_volume 73.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-y+1/2, x+1/2, z'\n 3 '-x, -y, z'\n 4 'y+1/2, -x+1/2, z'\n 5 'x+1/2, -y+1/2, -z'\n 6 '-y, -x, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'y, x, -z'\n 9 '-x+1/2, -y+1/2, -z'\n 10 'y, -x, -z'\n 11 'x+1/2, y+1/2, -z'\n 12 '-y, x, -z'\n 13 '-x, y, z'\n 14 'y+1/2, x+1/2, z'\n 15 'x, -y, z'\n 16 '-y+1/2, -x+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 2 0.0 0.5 0.73 1.0\n O O1 2 0.0 0.0 0.0 1.0\n O O2 2 0.0 0.5 0.36 1.0\n", + "cif_p1": "data_GdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdO2\n_chemical_formula_sum 'Gd2 O4'\n_cell_volume 73.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.73 1.0\n Gd Gd5 1 0.25 0.25 0.27 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n O O2 1 0.25 0.25 0.64 1.0\n O O3 1 0.75 0.75 0.36 1.0\n", + "zmatrix": "Gd\nGd 1 3.8\nO 2 2.4 1 105\nO 3 2.4 2 60 1 -99\nO 2 2.4 1 38 3 149\nO 1 2.4 2 38 3 31", + "mbid": "mb-log-kvrh-10919", + "atom_sequences": "Gd Gd O O O O", + "atom_sequences_plusplus": "Gd Gd O O O O 3.37 3.37 6.47 90 90 90", + "crystal_text_llm": "3.4 3.4 6.5\n90 90 90\nGd\n0.75 0.75 0.73\nGd\n0.25 0.25 0.27\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00\nO\n0.25 0.25 0.64\nO\n0.75 0.75 0.36", + "slices": "Gd Gd O O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o + 0 3 + o + 0 2 o o + 0 2 o + + 0 5 o o o 1 5 - - o 1 5 - o o 1 5 o - o 1 5 o o o 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 + o - 2 4 o o - 2 5 o o o 2 5 o - o 3 4 o + - 3 4 o o - 3 5 o o o 3 5 - o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o " + }, + { + "local_env": "P-3m1\nPr (1a) [P][Pr]([P])([P])([P])([P])[P]\nLi (2d) [Li]P([Li])[Li].[Li][P].[P].[P]\nP (2d) [Li]P([Pr])([Pr])([Pr])[Li].[Li][Li]", + "composition": "Li2P2Pr", + "cif_symmetrized": "data_Li2PrP2\n_symmetry_space_group_name_H-M P-3m1\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 164\n_chemical_formula_structural Li2PrP2\n_chemical_formula_sum 'Li2 Pr1 P2'\n_cell_volume 104.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x-y, z'\n 4 'y, -x+y, -z'\n 5 '-x+y, -x, z'\n 6 'x-y, x, -z'\n 7 'y, x, -z'\n 8 '-y, -x, z'\n 9 'x-y, -y, -z'\n 10 '-x+y, y, z'\n 11 '-x, -x+y, -z'\n 12 'x, x-y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 2 0.33 0.67 0.62 1.0\n Pr Pr1 1 0.0 0.0 0.0 1.0\n P P2 2 0.33 0.67 0.25 1.0\n", + "cif_p1": "data_Li2PrP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.97\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PrP2\n_chemical_formula_sum 'Li2 Pr1 P2'\n_cell_volume 104.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.62 1.0\n Li Li1 1 0.67 0.33 0.38 1.0\n Pr Pr2 1 0.0 0.0 0.0 1.0\n P P3 1 0.33 0.67 0.25 1.0\n P P4 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Li\nLi 1 3.0\nPr 2 3.5 1 98\nP 2 2.6 1 55 3 37\nP 1 2.6 2 55 4 180", + "mbid": "mb-log-kvrh-10920", + "atom_sequences": "Li Li Pr P P", + "atom_sequences_plusplus": "Li Li Pr P P 4.2 4.2 6.85 90 89 120", + "crystal_text_llm": "4.2 4.2 6.9\n90 89 120\nLi\n0.33 0.67 0.62\nLi\n0.67 0.33 0.38\nPr\n0.00 0.00 0.00\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", + "slices": "Li Li Pr P P 0 3 o o o 0 1 - o o 0 1 o + o 0 1 o o o 0 4 - o o 0 4 o + o 0 4 o o o 0 2 + + + 0 2 o + + 0 2 o o + 1 3 o o o 1 3 o - o 1 3 + o o 1 4 o o o 1 2 + + o 1 2 + o o 1 2 o o o 2 3 - - o 2 3 o o o 2 3 o - o 2 4 - o - 2 4 - - - 2 4 o o - " + }, + { + "local_env": "Pm-3m\nV (1a) [Al]1234[Al]567[Al]891[V]1%1045[Al]45%11[Al@@]%122[Al@]23[Al@@]37[Al@]76[Al@]8([Al@@]94%12)[Al]%10%117[Al]1523\nAl (3c) [Al]1234[V]567[Al@@]81[V@]19[Al]%10%117[Al]7%1245[Al]46%10[V@@]52[Al@]23[Al@@]81[V]172[Al@@]45[Al]9%11%121", + "composition": "Al3V", + "cif_symmetrized": "data_Al3V\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Al3V\n_chemical_formula_sum 'Al3 V1'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 3 0.0 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Al3V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3V\n_chemical_formula_sum 'Al3 V1'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.0 1.0\n Al Al1 1 0.5 0.0 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Al\nAl 1 2.8\nAl 1 2.8 2 60\nV 1 2.8 2 60 3 -71", + "mbid": "mb-log-kvrh-10921", + "atom_sequences": "Al Al Al V", + "atom_sequences_plusplus": "Al Al Al V 3.91 3.91 3.91 90 90 90", + "crystal_text_llm": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50\nAl\n0.00 0.50 0.50\nV\n0.00 0.00 0.00", + "slices": "Al Al Al V 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + " + }, + { + "local_env": "C2/c\nPb (2e) [N].[N].[N].[N].[S].[S].[S].[S].[Pb]\nN (4f) [C]#N\nS (4f) [C]#[S]\nC (4f) [S]C#N", + "composition": "C4N4Pb2S4", + "cif_symmetrized": "data_PbC2(SN)2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 10.07\n_cell_length_b 6.55\n_cell_length_c 8.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural PbC2(SN)2\n_chemical_formula_sum 'Pb4 C8 S8 N8'\n_cell_volume 550.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 4 0.0 0.1 0.25 1.0\n C C1 8 0.12 0.36 0.6 1.0\n S S2 8 0.2 0.44 0.17 1.0\n N N3 8 0.06 0.22 0.55 1.0\n", + "cif_p1": "data_PbC2(SN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 8.35\n_cell_angle_alpha 90.08\n_cell_angle_beta 90.08\n_cell_angle_gamma 66.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbC2(SN)2\n_chemical_formula_sum 'Pb2 C4 S4 N4'\n_cell_volume 275.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb12 1 0.9 0.1 0.25 1.0\n Pb Pb13 1 0.1 0.9 0.75 1.0\n C C0 1 0.76 0.48 0.6 1.0\n C C1 1 0.24 0.52 0.4 1.0\n C C2 1 0.48 0.76 0.1 1.0\n C C3 1 0.52 0.24 0.9 1.0\n S S8 1 0.65 0.76 0.67 1.0\n S S9 1 0.76 0.65 0.17 1.0\n S S10 1 0.24 0.35 0.83 1.0\n S S11 1 0.35 0.24 0.33 1.0\n N N4 1 0.28 0.84 0.05 1.0\n N N5 1 0.72 0.16 0.95 1.0\n N N6 1 0.84 0.28 0.55 1.0\n N N7 1 0.16 0.72 0.45 1.0\n", + "zmatrix": "Pb\nPb 1 6.7\nC 1 3.6 2 28\nC 3 3.4 2 59 1 0\nC 4 3.4 1 64 3 98\nC 3 3.4 2 64 4 -98\nS 3 1.6 2 50 6 -126\nS 5 1.6 1 50 3 69\nS 6 1.6 2 50 4 -69\nS 4 1.6 1 50 5 126\nN 5 1.2 8 179 4 95\nN 6 1.2 9 179 3 -95\nN 3 1.2 1 35 7 -178\nN 4 1.2 2 35 10 178", + "mbid": "mb-log-kvrh-10922", + "atom_sequences": "Pb Pb C C C C S S S S N N N N", + "atom_sequences_plusplus": "Pb Pb C C C C S S S S N N N N 6.01 6.01 8.35 90 90 66", + "crystal_text_llm": "6.0 6.0 8.4\n90 90 66\nPb\n0.90 0.10 0.25\nPb\n0.10 0.90 0.75\nC\n0.76 0.48 0.60\nC\n0.24 0.52 0.40\nC\n0.48 0.76 0.10\nC\n0.52 0.24 0.90\nS\n0.65 0.76 0.67\nS\n0.76 0.65 0.17\nS\n0.24 0.35 0.83\nS\n0.35 0.24 0.33\nN\n0.28 0.84 0.05\nN\n0.72 0.16 0.95\nN\n0.84 0.28 0.55\nN\n0.16 0.72 0.45", + "slices": "Pb Pb C C C C S S S S N N N N 0 7 o - o 0 7 o o o 0 11 o o - 0 9 o o o 0 9 + o o 0 10 + - o 0 13 + - o 0 12 o o o 1 13 o o o 1 6 - o o 1 6 o o o 1 8 o o o 1 8 o + o 1 12 - + o 1 11 - + o 1 10 o o + 2 12 o o o 2 6 o o o 3 13 o o o 3 9 o o o 4 10 o o o 4 7 o o o 5 11 o o o 5 8 o o o " + }, + { + "local_env": "Pm-3m\nEu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (3c) [As]O[As]", + "composition": "AsEuO3", + "cif_symmetrized": "data_EuAsO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural EuAsO3\n_chemical_formula_sum 'Eu1 As1 O3'\n_cell_volume 63.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_EuAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAsO3\n_chemical_formula_sum 'Eu1 As1 O3'\n_cell_volume 63.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Eu\nAs 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-10924", + "atom_sequences": "Eu As O O O", + "atom_sequences_plusplus": "Eu As O O O 4.0 4.0 4.0 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nEu\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Eu As O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "C2/m\nC (1a) [U]1[U]2[W]3C41[W]2[U]3[U]4\nW (2i) [C][W]([C])([C])[C]\nC (2i) [U]1[C@]23[W][W@]43[U@]31[W@@]24[U]3\nU (2i) [W][C]1[W]2[U]3[W]4[C]5[U]671([C][U]25)[C][U]7[C]6[W]34", + "composition": "C3U2W2", + "cif_symmetrized": "data_U2W2C3\n_symmetry_space_group_name_H-M C2/m\n_cell_length_a 11.53\n_cell_length_b 3.15\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 12\n_chemical_formula_structural U2W2C3\n_chemical_formula_sum 'U4 W4 C6'\n_cell_volume 195.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z'\n 4 'x, -y, z'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z'\n 8 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 4 0.1 0.5 0.33 1.0\n W W1 4 0.15 0.0 0.87 1.0\n C C2 4 0.25 0.5 0.74 1.0\n C C3 2 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_U2W2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 5.56\n_cell_length_c 5.98\n_cell_angle_alpha 104.42\n_cell_angle_beta 105.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2W2C3\n_chemical_formula_sum 'U2 W2 C3'\n_cell_volume 97.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.6 0.33 0.2 1.0\n U U1 1 0.4 0.67 0.8 1.0\n W W2 1 0.85 0.13 0.69 1.0\n W W3 1 0.15 0.87 0.31 1.0\n C C4 1 0.25 0.26 0.5 1.0\n C C5 1 0.75 0.74 0.5 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "U\nU 1 3.8\nW 2 3.3 1 55\nW 1 3.3 2 55 3 180\nC 3 2.1 1 48 2 51\nC 4 2.1 2 48 1 -51\nC 1 2.5 5 72 3 116", + "mbid": "mb-log-kvrh-10925", + "atom_sequences": "U U W W C C C", + "atom_sequences_plusplus": "U U W W C C C 3.15 5.56 5.98 104 105 90", + "crystal_text_llm": "3.1 5.6 6.0\n104 105 90\nU\n0.60 0.33 0.20\nU\n0.40 0.67 0.80\nW\n0.85 0.13 0.69\nW\n0.15 0.87 0.31\nC\n0.25 0.26 0.50\nC\n0.75 0.74 0.50\nC\n0.00 0.00 0.00", + "slices": "U U W W C C C 0 6 o o o 0 6 + o o 0 4 o o o 0 4 + o o 0 5 o o o 1 4 o o o 1 5 - o o 1 5 o o o 1 6 o + + 1 6 + + + 2 5 o - o 2 4 o o o 2 4 + o o 2 6 + o + 3 5 - o o 3 5 o o o 3 6 o + o 3 4 o + o " + }, + { + "local_env": "P-6m2\nSi (1c) [Si]1[Mo]2345[Mo]671([Si]2)[Si]1285[Mo]59%103[Mo]3%1141[Mo]62([Mo]785([Si]9)[Si]%10)([Si]3)[Si]%11\nMo (1f) [Si]12[Mo@]34[Mo@@]51[Si]3[Mo]1362[Si]2[Mo@@]75[Si]1[Mo@@]27[Mo@@]12[Mo@@]4([Si]31)[Si]62", + "composition": "MoSi", + "cif_symmetrized": "data_SiMo\n_symmetry_space_group_name_H-M P-6m2\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 187\n_chemical_formula_structural SiMo\n_chemical_formula_sum 'Si1 Mo1'\n_cell_volume 29.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x+y, -x, -z'\n 3 '-y, x-y, z'\n 4 'x, y, -z'\n 5 '-x+y, -x, z'\n 6 '-y, x-y, -z'\n 7 '-y, -x, -z'\n 8 'x, x-y, z'\n 9 '-x+y, y, -z'\n 10 '-y, -x, z'\n 11 'x, x-y, -z'\n 12 '-x+y, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.67 0.0 1.0\n Mo Mo1 1 0.67 0.33 0.5 1.0\n", + "cif_p1": "data_SiMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiMo\n_chemical_formula_sum 'Si1 Mo1'\n_cell_volume 29.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.67 0.25 1.0\n Mo Mo1 1 0.67 0.33 0.75 1.0\n", + "zmatrix": "Si\nMo 1 2.5", + "mbid": "mb-log-kvrh-10931", + "atom_sequences": "Si Mo", + "atom_sequences_plusplus": "Si Mo 3.13 3.13 3.52 90 90 120", + "crystal_text_llm": "3.1 3.1 3.5\n90 90 119\nSi\n0.33 0.67 0.25\nMo\n0.67 0.33 0.75", + "slices": "Si Mo 0 1 - o - 0 1 - o o 0 1 o + - 0 1 o + o 0 1 o o - 0 1 o o o " + }, + { + "local_env": "P4_2/mmc\nY (2e) [C]1[C]=BB=[C][C](B=B1)[Y]1[C]2[C]=BB=[C][C]1B=B2\nC (4k) [B][C]([C])[B]\nB (4m) [B]B([C])[C]", + "composition": "C4B4Y2", + "cif_symmetrized": "data_Y(BC)2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural Y(BC)2\n_chemical_formula_sum 'Y2 B4 C4'\n_cell_volume 104.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 2 0.0 0.0 0.25 1.0\n B B1 4 0.22 0.5 0.0 1.0\n C C2 4 0.19 0.5 0.5 1.0\n", + "cif_p1": "data_Y(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(BC)2\n_chemical_formula_sum 'Y2 B4 C4'\n_cell_volume 104.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.75 1.0\n Y Y1 1 0.0 0.0 0.25 1.0\n B B2 1 0.22 0.5 0.0 1.0\n B B3 1 0.78 0.5 0.0 1.0\n B B4 1 0.5 0.22 0.5 1.0\n B B5 1 0.5 0.78 0.5 1.0\n C C6 1 0.5 0.19 0.0 1.0\n C C7 1 0.5 0.81 0.0 1.0\n C C8 1 0.81 0.5 0.5 1.0\n C C9 1 0.19 0.5 0.5 1.0\n", + "zmatrix": "Y\nY 1 3.6\nB 2 2.7 1 131\nB 3 2.2 2 107 1 74\nB 1 2.7 2 49 4 -9\nB 5 2.2 4 74 3 -85\nC 3 1.6 4 48 2 -44\nC 3 1.6 4 48 7 180\nC 5 1.6 6 48 4 73\nC 6 1.6 5 48 9 -180", + "mbid": "mb-log-kvrh-10944", + "atom_sequences": "Y Y B B B B C C C C", + "atom_sequences_plusplus": "Y Y B B B B C C C C 3.8 3.8 7.24 90 90 90", + "crystal_text_llm": "3.8 3.8 7.2\n90 90 90\nY\n0.00 0.00 0.75\nY\n0.00 0.00 0.25\nB\n0.22 0.50 0.00\nB\n0.78 0.50 0.00\nB\n0.50 0.22 0.50\nB\n0.50 0.78 0.50\nC\n0.50 0.19 0.00\nC\n0.50 0.81 0.00\nC\n0.81 0.50 0.50\nC\n0.19 0.50 0.50", + "slices": "Y Y B B B B C C C C 0 8 - - o 0 8 - o o 0 5 - - o 0 5 o - o 0 7 - - + 0 7 o - + 0 3 - - + 0 3 - o + 0 4 - o o 0 4 o o o 0 6 - o + 0 6 o o + 0 9 o - o 0 9 o o o 0 2 o - + 0 2 o o + 1 7 - - o 1 7 o - o 1 3 - - o 1 3 - o o 1 8 - - o 1 8 - o o 1 5 - - o 1 5 o - o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 9 o - o 1 9 o o o 2 3 - o o 2 6 o o o 2 7 o o o 3 6 o o o 3 7 o o o 4 9 o o o 4 5 o - o 4 8 o o o 5 9 o o o 5 8 o o o 6 7 o - o 8 9 + o o " + }, + { + "local_env": "P4_2/mmc\nCa (2e) B1=[C][C]=BB=[C][C]=B1.[Ca][C]1B=B[C][C]=BB=[C]1\nC (4k) [C][C]1[B][B]1\nB (4m) [B]B([C])[C]", + "composition": "C4B4Ca2", + "cif_symmetrized": "data_Ca(BC)2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural Ca(BC)2\n_chemical_formula_sum 'Ca2 B4 C4'\n_cell_volume 109.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 2 0.0 0.0 0.25 1.0\n B B1 4 0.22 0.5 0.0 1.0\n C C2 4 0.18 0.5 0.5 1.0\n", + "cif_p1": "data_Ca(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(BC)2\n_chemical_formula_sum 'Ca2 B4 C4'\n_cell_volume 109.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca8 1 0.0 0.0 0.75 1.0\n Ca Ca9 1 0.0 0.0 0.25 1.0\n B B0 1 0.5 0.78 0.5 1.0\n B B1 1 0.22 0.5 0.0 1.0\n B B2 1 0.5 0.22 0.5 1.0\n B B3 1 0.78 0.5 0.0 1.0\n C C4 1 0.5 0.82 0.0 1.0\n C C5 1 0.82 0.5 0.5 1.0\n C C6 1 0.18 0.5 0.5 1.0\n C C7 1 0.5 0.18 0.0 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nB 1 4.0 2 62\nB 2 2.8 3 72 1 173\nB 3 2.1 1 42 2 -53\nB 4 2.1 2 107 3 65\nC 4 1.6 6 48 3 74\nC 5 1.6 3 48 6 74\nC 3 1.6 5 48 8 180\nC 6 1.6 4 48 7 -180", + "mbid": "mb-log-kvrh-10945", + "atom_sequences": "Ca Ca B B B B C C C C", + "atom_sequences_plusplus": "Ca Ca B B B B C C C C 3.79 3.79 7.62 90 90 90", + "crystal_text_llm": "3.8 3.8 7.6\n90 90 90\nCa\n0.00 0.00 0.75\nCa\n0.00 0.00 0.25\nB\n0.50 0.78 0.50\nB\n0.22 0.50 0.00\nB\n0.50 0.22 0.50\nB\n0.78 0.50 0.00\nC\n0.50 0.82 0.00\nC\n0.82 0.50 0.50\nC\n0.18 0.50 0.50\nC\n0.50 0.18 0.00", + "slices": "Ca Ca B B B B C C C C 0 7 - - o 0 7 - o o 0 2 - - o 0 2 o - o 0 6 - - + 0 6 o - + 0 5 - - + 0 5 - o + 0 4 - o o 0 4 o o o 0 9 - o + 0 9 o o + 0 8 o - o 0 8 o o o 0 3 o - + 0 3 o o + 1 6 - - o 1 6 o - o 1 5 - - o 1 5 - o o 1 7 - - o 1 7 - o o 1 2 - - o 1 2 o - o 1 9 - o o 1 9 o o o 1 4 - o o 1 4 o o o 1 3 o - o 1 3 o o o 1 8 o - o 1 8 o o o 2 8 o o o 2 7 o o o 2 4 o + o 3 5 - o o 3 9 o o o 3 6 o o o 4 8 o o o 4 7 o o o 5 9 o o o 5 6 o o o 6 9 o + o 7 8 + o o " + }, + { + "local_env": "P4_2/mmc\nDy (2e) B1=[C][C]2B=B[C]([C]=B1)[Dy]2.B1=[C][C]=BB=[C][C]=B1\nB (4k) [B]B([C])[C]\nC (4m) [B][C]([C])[B]", + "composition": "C4B4Dy2", + "cif_symmetrized": "data_Dy(BC)2\n_symmetry_space_group_name_H-M P4_2/mmc\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 131\n_chemical_formula_structural Dy(BC)2\n_chemical_formula_sum 'Dy2 B4 C4'\n_cell_volume 103.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z+1/2'\n 4 'y, -x, -z+1/2'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z+1/2'\n 8 '-y, x, -z+1/2'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z+1/2'\n 12 'y, x, z+1/2'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z+1/2'\n 16 '-y, -x, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 2 0.0 0.0 0.25 1.0\n B B1 4 0.22 0.5 0.5 1.0\n C C2 4 0.19 0.5 0.0 1.0\n", + "cif_p1": "data_Dy(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(BC)2\n_chemical_formula_sum 'Dy2 B4 C4'\n_cell_volume 103.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy8 1 0.0 0.0 0.75 1.0\n Dy Dy9 1 0.0 0.0 0.25 1.0\n B B0 1 0.78 0.5 0.5 1.0\n B B1 1 0.5 0.78 0.0 1.0\n B B2 1 0.22 0.5 0.5 1.0\n B B3 1 0.5 0.22 0.0 1.0\n C C4 1 0.5 0.81 0.5 1.0\n C C5 1 0.81 0.5 0.0 1.0\n C C6 1 0.19 0.5 0.0 1.0\n C C7 1 0.5 0.19 0.5 1.0\n", + "zmatrix": "Dy\nDy 1 3.6\nB 1 4.0 2 63\nB 3 3.9 2 60 1 -154\nB 3 2.2 1 41 2 55\nB 4 2.2 2 41 5 133\nC 5 1.6 3 48 4 -73\nC 6 1.6 4 48 3 -73\nC 4 1.6 6 48 8 -180\nC 5 1.6 3 48 7 -180", + "mbid": "mb-log-kvrh-10950", + "atom_sequences": "Dy Dy B B B B C C C C", + "atom_sequences_plusplus": "Dy Dy B B B B C C C C 3.8 3.8 7.21 90 90 90", + "crystal_text_llm": "3.8 3.8 7.2\n90 90 90\nDy\n0.00 0.00 0.75\nDy\n0.00 0.00 0.25\nB\n0.78 0.50 0.50\nB\n0.50 0.78 0.00\nB\n0.22 0.50 0.50\nB\n0.50 0.22 0.00\nC\n0.50 0.81 0.50\nC\n0.81 0.50 0.00\nC\n0.19 0.50 0.00\nC\n0.50 0.19 0.50", + "slices": "Dy Dy B B B B C C C C 0 6 - - o 0 6 o - o 0 2 - - o 0 2 - o o 0 7 - - + 0 7 - o + 0 3 - - + 0 3 o - + 0 9 - o o 0 9 o o o 0 5 - o + 0 5 o o + 0 4 o - o 0 4 o o o 0 8 o - + 0 8 o o + 1 7 - - o 1 7 - o o 1 3 - - o 1 3 o - o 1 6 - - o 1 6 o - o 1 2 - - o 1 2 - o o 1 5 - o o 1 5 o o o 1 9 - o o 1 9 o o o 1 8 o - o 1 8 o o o 1 4 o - o 1 4 o o o 2 9 o o o 2 6 o o o 2 4 + o o 3 8 o o o 3 7 o o o 3 5 o + o 4 9 o o o 4 6 o o o 5 8 o o o 5 7 o o o 6 9 o + o 7 8 + o o " + }, + { + "local_env": "I4/mmm\nU (1a) [O][U]([O])([O])([O])([O])[O]\nO (2c) O1[U]234[Sr][U]1([Sr]2)([Sr]3)[Sr]4\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Sr]O[U]", + "composition": "O4Sr2U", + "cif_symmetrized": "data_Sr2UO4\n_symmetry_space_group_name_H-M I4/mmm\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 12.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 139\n_chemical_formula_structural Sr2UO4\n_chemical_formula_sum 'Sr4 U2 O8'\n_cell_volume 252.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'x+1/2, y+1/2, z+1/2'\n 18 '-x+1/2, -y+1/2, -z+1/2'\n 19 '-y+1/2, x+1/2, z+1/2'\n 20 'y+1/2, -x+1/2, -z+1/2'\n 21 '-x+1/2, -y+1/2, z+1/2'\n 22 'x+1/2, y+1/2, -z+1/2'\n 23 'y+1/2, -x+1/2, z+1/2'\n 24 '-y+1/2, x+1/2, -z+1/2'\n 25 'x+1/2, -y+1/2, -z+1/2'\n 26 '-x+1/2, y+1/2, z+1/2'\n 27 '-y+1/2, -x+1/2, -z+1/2'\n 28 'y+1/2, x+1/2, z+1/2'\n 29 '-x+1/2, y+1/2, -z+1/2'\n 30 'x+1/2, -y+1/2, z+1/2'\n 31 'y+1/2, x+1/2, -z+1/2'\n 32 '-y+1/2, -x+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 4 0.0 0.0 0.35 1.0\n U U1 2 0.0 0.0 0.0 1.0\n O O2 4 0.0 0.0 0.17 1.0\n O O3 4 0.0 0.5 0.0 1.0\n", + "cif_p1": "data_Sr2UO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 7.17\n_cell_angle_alpha 107.94\n_cell_angle_beta 107.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2UO4\n_chemical_formula_sum 'Sr2 U1 O4'\n_cell_volume 126.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.35 0.35 0.7 1.0\n Sr Sr5 1 0.65 0.65 0.3 1.0\n U U6 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.0 0.5 0.0 1.0\n O O2 1 0.17 0.17 0.34 1.0\n O O3 1 0.83 0.83 0.66 1.0\n", + "zmatrix": "Sr\nSr 1 4.1\nU 2 3.7 1 72\nO 3 2.2 2 53 1 -118\nO 3 2.2 2 53 4 -125\nO 3 2.2 1 0 5 36\nO 2 2.4 1 50 6 180", + "mbid": "mb-log-kvrh-10951", + "atom_sequences": "Sr Sr U O O O O", + "atom_sequences_plusplus": "Sr Sr U O O O O 4.42 4.42 7.17 107 107 90", + "crystal_text_llm": "4.4 4.4 7.2\n107 107 89\nSr\n0.35 0.35 0.70\nSr\n0.65 0.65 0.30\nU\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.17 0.17 0.34\nO\n0.83 0.83 0.66", + "slices": "Sr Sr U O O O O 0 5 o o o 0 6 - - o 0 6 - o o 0 6 o - o 0 6 o o o 0 4 o o + 0 4 + o + 0 3 o o + 0 3 o + + 1 3 o o o 1 3 o + o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 6 o o o 2 6 - - - 2 4 o o o 2 4 o - o 2 3 - o o 2 3 o o o 2 5 o o o " + }, + { + "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", + "composition": "IrO3Sr", + "cif_symmetrized": "data_SrIrO3\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural SrIrO3\n_chemical_formula_sum 'Sr1 Ir1 O3'\n_cell_volume 63.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 3 0.0 0.5 0.5 1.0\n", + "cif_p1": "data_SrIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIrO3\n_chemical_formula_sum 'Sr1 Ir1 O3'\n_cell_volume 63.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", + "zmatrix": "Sr\nIr 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", + "mbid": "mb-log-kvrh-10970", + "atom_sequences": "Sr Ir O O O", + "atom_sequences_plusplus": "Sr Ir O O O 4.0 4.0 4.0 90 90 90", + "crystal_text_llm": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", + "slices": "Sr Ir O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + " + }, + { + "local_env": "Cmmm\nZn (1a) [O][Zn]([O])([O])([O])([O])[O]\nRe (1c) [O][Re]([O])([O])([O])([O])[O]\nO (2h) [Zn]O[Re].[Zn]\nO (2i) [O][Re](=O)O[Re](=O)[O].[Zn]", + "composition": "O4ReZn", + "cif_symmetrized": "data_ZnReO4\n_symmetry_space_group_name_H-M Cmmm\n_cell_length_a 6.55\n_cell_length_b 6.73\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 65\n_chemical_formula_structural ZnReO4\n_chemical_formula_sum 'Zn2 Re2 O8'\n_cell_volume 137.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, -y, z'\n 4 'x, y, -z'\n 5 'x, -y, -z'\n 6 '-x, y, z'\n 7 '-x, y, -z'\n 8 'x, -y, z'\n 9 'x+1/2, y+1/2, z'\n 10 '-x+1/2, -y+1/2, -z'\n 11 '-x+1/2, -y+1/2, z'\n 12 'x+1/2, y+1/2, -z'\n 13 'x+1/2, -y+1/2, -z'\n 14 '-x+1/2, y+1/2, z'\n 15 '-x+1/2, y+1/2, -z'\n 16 'x+1/2, -y+1/2, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 2 0.0 0.0 0.0 1.0\n Re Re1 2 0.0 0.5 0.5 1.0\n O O2 4 0.0 0.31 0.0 1.0\n O O3 4 0.22 0.0 0.5 1.0\n", + "cif_p1": "data_ZnReO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnReO4\n_chemical_formula_sum 'Zn1 Re1 O4'\n_cell_volume 68.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.22 0.78 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n O O5 1 0.78 0.22 0.5 1.0\n", + "zmatrix": "Zn\nRe 1 3.7\nO 2 1.9 1 90\nO 2 2.0 1 26 3 -90\nO 2 2.0 4 78 3 -90\nO 2 1.9 4 90 5 -90", + "mbid": "mb-log-kvrh-10972", + "atom_sequences": "Zn Re O O O O", + "atom_sequences_plusplus": "Zn Re O O O O 4.69 4.69 3.11 90 90 88", + "crystal_text_llm": "4.7 4.7 3.1\n90 90 88\nZn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.22 0.78 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.78 0.22 0.50", + "slices": "Zn Re O O O O 0 4 - - o 0 5 - o - 0 5 - o o 0 2 o - - 0 2 o - o 0 3 o o o 1 3 o o o 1 3 o o + 1 2 o o o 1 5 o o o 1 4 o o o 1 4 o o + " + }, + { + "local_env": "Pm-3m\nP (1a) [Ca]1[Ca][Ca][Ca]1.[Ca][Ca][Ca].[Ca][Ca].[P].[Ca].[Ca].[Ca]\nP (1b) [Ca]P1([Ca])([Ca])[Ca][Ca][Ca]1\nCa (3c) [P][Ca][P]", + "composition": "Ca3P2", + "cif_symmetrized": "data_Ca3P2\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Ca3P2\n_chemical_formula_sum 'Ca3 P2'\n_cell_volume 149.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 3 0.0 0.5 0.5 1.0\n P P1 1 0.0 0.0 0.0 1.0\n P P2 1 0.5 0.5 0.5 1.0\n", + "cif_p1": "data_Ca3P2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3P2\n_chemical_formula_sum 'Ca3 P2'\n_cell_volume 149.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.5 1.0\n Ca Ca1 1 0.5 0.0 0.5 1.0\n Ca Ca2 1 0.5 0.5 0.0 1.0\n P P3 1 0.0 0.0 0.0 1.0\n P P4 1 0.5 0.5 0.5 1.0\n", + "zmatrix": "Ca\nCa 1 3.8\nCa 1 3.8 2 60\nP 1 3.8 2 60 3 71\nP 1 2.7 2 45 3 -55", + "mbid": "mb-log-kvrh-10973", + "atom_sequences": "Ca Ca Ca P P", + "atom_sequences_plusplus": "Ca Ca Ca P P 5.31 5.31 5.31 90 90 90", + "crystal_text_llm": "5.3 5.3 5.3\n90 90 90\nCa\n0.00 0.50 0.50\nCa\n0.50 0.00 0.50\nCa\n0.50 0.50 0.00\nP\n0.00 0.00 0.00\nP\n0.50 0.50 0.50", + "slices": "Ca Ca Ca P P 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o " + }, + { + "local_env": "Amm2\nCo (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg]\nCd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co]\nMg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg]\nMg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1\nMg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd]", + "composition": "CdCoMg6", + "cif_symmetrized": "data_Mg6CdCo\n_symmetry_space_group_name_H-M Amm2\n_cell_length_a 4.9\n_cell_length_b 6.16\n_cell_length_c 10.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 38\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg12 Cd2 Co2'\n_cell_volume 318.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, z'\n 3 '-x, y, z'\n 4 'x, -y, z'\n 5 'x, y+1/2, z+1/2'\n 6 '-x, -y+1/2, z+1/2'\n 7 '-x, y+1/2, z+1/2'\n 8 'x, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 4 0.0 0.25 0.42 1.0\n Mg Mg1 4 0.5 0.24 0.09 1.0\n Mg Mg2 2 0.0 0.0 0.67 1.0\n Mg Mg3 2 0.5 0.0 0.83 1.0\n Cd Cd4 2 0.5 0.0 0.33 1.0\n Co Co5 2 0.0 0.0 0.15 1.0\n", + "cif_p1": "data_Mg6CdCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.11\n_cell_length_b 6.11\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg6 Cd1 Co1'\n_cell_volume 159.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.64 0.75 1.0\n Mg Mg4 1 0.86 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.33 0.17 0.75 1.0\n Co Co7 1 0.15 0.35 0.25 1.0\n", + "zmatrix": "Mg\nMg 1 5.3\nMg 1 3.1 2 30\nMg 3 3.0 1 60 2 -68\nMg 2 3.1 4 92 3 132\nMg 3 3.0 2 60 4 56\nCd 4 2.9 2 46 6 -92\nCo 4 2.9 1 59 7 -2", + "mbid": "mb-log-kvrh-10976", + "atom_sequences": "Mg Mg Mg Mg Mg Mg Cd Co", + "atom_sequences_plusplus": "Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119", + "crystal_text_llm": "6.1 6.1 4.9\n90 90 119\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.64 0.75\nMg\n0.86 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75\nCo\n0.15 0.35 0.25", + "slices": "Mg Mg Mg Mg Mg Mg Cd Co 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + " + }, + { + "local_env": "C2/c\nBa (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", + "composition": "C4Ba2", + "cif_symmetrized": "data_BaC2\n_symmetry_space_group_name_H-M C2/c\n_cell_length_a 7.66\n_cell_length_b 4.78\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 15\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba4 C8'\n_cell_volume 286.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-x, y, -z+1/2'\n 4 'x, -y, z+1/2'\n 5 'x+1/2, y+1/2, z'\n 6 '-x+1/2, -y+1/2, -z'\n 7 '-x+1/2, y+1/2, -z+1/2'\n 8 'x+1/2, -y+1/2, z+1/2'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 4 0.0 0.19 0.25 1.0\n C C1 8 0.24 0.65 0.45 1.0\n", + "cif_p1": "data_BaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 8.34\n_cell_angle_alpha 72.96\n_cell_angle_beta 72.96\n_cell_angle_gamma 63.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba2 C4'\n_cell_volume 143.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.81 0.19 0.25 1.0\n Ba Ba5 1 0.19 0.81 0.75 1.0\n C C0 1 0.11 0.41 0.45 1.0\n C C1 1 0.59 0.89 0.05 1.0\n C C2 1 0.41 0.11 0.95 1.0\n C C3 1 0.89 0.59 0.55 1.0\n", + "zmatrix": "Ba\nBa 1 5.1\nC 1 3.0 2 45\nC 1 3.0 3 84 2 -83\nC 2 3.0 3 82 1 -85\nC 2 3.0 1 45 5 90", + "mbid": "mb-log-kvrh-10978", + "atom_sequences": "Ba Ba C C C C", + "atom_sequences_plusplus": "Ba Ba C C C C 4.51 4.51 8.34 72 72 63", + "crystal_text_llm": "4.5 4.5 8.3\n72 72 63\nBa\n0.81 0.19 0.25\nBa\n0.19 0.81 0.75\nC\n0.11 0.41 0.45\nC\n0.59 0.89 0.05\nC\n0.41 0.11 0.95\nC\n0.89 0.59 0.55", + "slices": "Ba Ba C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 2 + - o 0 2 o o o 0 2 + o o 0 5 o - o 0 4 + o - 1 5 - o o 1 5 o o o 1 5 - + o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + - " + }, + { + "local_env": "Pm-3m\nNi (1a) [Cr@@]123[Cr@]45[Cr@]63[Cr]378[Cr@@]92[Cr@]21[Cr@@]14[Cr]4%105[Cr]567[Ni]6784[Cr]421[Cr]396[Cr]%10574\nCr (3c) [Cr@]123[Ni@@]45[Cr@]63[Cr]378[Cr@@]92[Ni@@]21[Cr@@]15[Cr]5%104[Ni]467[Cr]6785[Cr]521[Ni]396[Cr]%10475", + "composition": "Cr3Ni", + "cif_symmetrized": "data_Cr3Ni\n_symmetry_space_group_name_H-M Pm-3m\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 221\n_chemical_formula_structural Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 45.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n 2 '-x, -y, -z'\n 3 '-y, x, z'\n 4 'y, -x, -z'\n 5 '-x, -y, z'\n 6 'x, y, -z'\n 7 'y, -x, z'\n 8 '-y, x, -z'\n 9 'x, -y, -z'\n 10 '-x, y, z'\n 11 '-y, -x, -z'\n 12 'y, x, z'\n 13 '-x, y, -z'\n 14 'x, -y, z'\n 15 'y, x, -z'\n 16 '-y, -x, z'\n 17 'z, x, y'\n 18 '-z, -x, -y'\n 19 'z, -y, x'\n 20 '-z, y, -x'\n 21 'z, -x, -y'\n 22 '-z, x, y'\n 23 'z, y, -x'\n 24 '-z, -y, x'\n 25 '-z, x, -y'\n 26 'z, -x, y'\n 27 '-z, -y, -x'\n 28 'z, y, x'\n 29 '-z, -x, y'\n 30 'z, x, -y'\n 31 '-z, y, x'\n 32 'z, -y, -x'\n 33 'y, z, x'\n 34 '-y, -z, -x'\n 35 'x, z, -y'\n 36 '-x, -z, y'\n 37 '-y, z, -x'\n 38 'y, -z, x'\n 39 '-x, z, y'\n 40 'x, -z, -y'\n 41 '-y, -z, x'\n 42 'y, z, -x'\n 43 '-x, -z, -y'\n 44 'x, z, y'\n 45 'y, -z, -x'\n 46 '-y, z, x'\n 47 'x, -z, y'\n 48 '-x, z, -y'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 3 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n", + "cif_p1": "data_Cr3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 45.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.5 0.5 1.0\n Cr Cr1 1 0.5 0.5 0.0 1.0\n Cr Cr2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n", + "zmatrix": "Cr\nCr 1 2.5\nCr 1 2.5 2 60\nNi 1 2.5 2 60 3 -71", + "mbid": "mb-log-kvrh-10980", + "atom_sequences": "Cr Cr Cr Ni", + "atom_sequences_plusplus": "Cr Cr Cr Ni 3.57 3.57 3.57 90 90 90", + "crystal_text_llm": "3.6 3.6 3.6\n90 90 90\nCr\n0.00 0.50 0.50\nCr\n0.50 0.50 0.00\nCr\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00", + "slices": "Cr Cr Cr Ni 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + " + } +] \ No newline at end of file