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composition
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1
23
atom_sequences
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1
735
cif_symmetrized
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7.47k
cif_p1
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762
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7.14k
AsCsRb
Cs Rb As
data_CsRbAs _symmetry_space_group_name_H-M F-43m _cell_length_a 8.55 _cell_length_b 8.55 _cell_length_c 8.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural CsRbAs _chemical_formula_sum 'Cs4 Rb4 As4' _cell_volume 624.45 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' 25 'x+1/2, y+1/2, z' 26 'y+1/2, -x+1/2, -z' 27 '-x+1/2, -y+1/2, z' 28 '-y+1/2, x+1/2, -z' 29 'x+1/2, -y+1/2, -z' 30 'y+1/2, x+1/2, z' 31 '-x+1/2, y+1/2, -z' 32 '-y+1/2, -x+1/2, z' 33 'z+1/2, x+1/2, y' 34 '-z+1/2, y+1/2, -x' 35 'z+1/2, -x+1/2, -y' 36 '-z+1/2, -y+1/2, x' 37 '-z+1/2, x+1/2, -y' 38 'z+1/2, y+1/2, x' 39 '-z+1/2, -x+1/2, y' 40 'z+1/2, -y+1/2, -x' 41 'y+1/2, z+1/2, x' 42 '-x+1/2, -z+1/2, y' 43 '-y+1/2, z+1/2, -x' 44 'x+1/2, -z+1/2, -y' 45 '-y+1/2, -z+1/2, x' 46 'x+1/2, z+1/2, y' 47 'y+1/2, -z+1/2, -x' 48 '-x+1/2, z+1/2, -y' 49 'x+1/2, y, z+1/2' 50 'y+1/2, -x, -z+1/2' 51 '-x+1/2, -y, z+1/2' 52 '-y+1/2, x, -z+1/2' 53 'x+1/2, -y, -z+1/2' 54 'y+1/2, x, z+1/2' 55 '-x+1/2, y, -z+1/2' 56 '-y+1/2, -x, z+1/2' 57 'z+1/2, x, y+1/2' 58 '-z+1/2, y, -x+1/2' 59 'z+1/2, -x, -y+1/2' 60 '-z+1/2, -y, x+1/2' 61 '-z+1/2, x, -y+1/2' 62 'z+1/2, y, x+1/2' 63 '-z+1/2, -x, y+1/2' 64 'z+1/2, -y, -x+1/2' 65 'y+1/2, z, x+1/2' 66 '-x+1/2, -z, y+1/2' 67 '-y+1/2, z, -x+1/2' 68 'x+1/2, -z, -y+1/2' 69 '-y+1/2, -z, x+1/2' 70 'x+1/2, z, y+1/2' 71 'y+1/2, -z, -x+1/2' 72 '-x+1/2, z, -y+1/2' 73 'x, y+1/2, z+1/2' 74 'y, -x+1/2, -z+1/2' 75 '-x, -y+1/2, z+1/2' 76 '-y, x+1/2, -z+1/2' 77 'x, -y+1/2, -z+1/2' 78 'y, x+1/2, z+1/2' 79 '-x, y+1/2, -z+1/2' 80 '-y, -x+1/2, z+1/2' 81 'z, x+1/2, y+1/2' 82 '-z, y+1/2, -x+1/2' 83 'z, -x+1/2, -y+1/2' 84 '-z, -y+1/2, x+1/2' 85 '-z, x+1/2, -y+1/2' 86 'z, y+1/2, x+1/2' 87 '-z, -x+1/2, y+1/2' 88 'z, -y+1/2, -x+1/2' 89 'y, z+1/2, x+1/2' 90 '-x, -z+1/2, y+1/2' 91 '-y, z+1/2, -x+1/2' 92 'x, -z+1/2, -y+1/2' 93 '-y, -z+1/2, x+1/2' 94 'x, z+1/2, y+1/2' 95 'y, -z+1/2, -x+1/2' 96 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 4 0.0 0.0 0.5 1.0 Rb Rb1 4 0.0 0.0 0.0 1.0 As As2 4 0.25 0.25 0.75 1.0
data_CsRbAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03 _cell_length_b 6.06 _cell_length_c 6.05 _cell_angle_alpha 59.84 _cell_angle_beta 60.26 _cell_angle_gamma 59.92 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsRbAs _chemical_formula_sum 'Cs1 Rb1 As1' _cell_volume 156.11 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25 0.25 0.25 1.0 Rb Rb1 1 0.75 0.75 0.75 1.0 As As2 1 0.0 1.0 1.0 1.0
Cs Rb 1 7.4 As 2 3.7 1 71
Cs Rb As 6.03 6.06 6.05 59 60 59
Cs Rb As 0 2 o - - 0 2 o - o 0 2 + - - 0 2 o o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 + - o 1 2 o o o 1 2 + o - 1 2 + o o
6.0 6.1 6.0 59 60 59 Cs 0.25 0.25 0.25 Rb 0.75 0.75 0.75 As 0.00 1.00 1.00
mb-mp-gap-000003
P1 Rb (1a) [Cs][As]([Cs])[Cs].[Cs][As][Cs].[As][Rb].[As][Cs] As (1a) [Rb][As]([Cs])[Rb].[Rb][Cs].[Rb].[Cs].[Cs] Cs (1a) [Rb][As]([Rb])[Rb].[Rb][As][Rb].[As][Rb].[As][Cs]
SiSn
Si Sn
data_SiSn _symmetry_space_group_name_H-M F-43m _cell_length_a 6.07 _cell_length_b 6.07 _cell_length_c 6.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 216 _chemical_formula_structural SiSn _chemical_formula_sum 'Si4 Sn4' _cell_volume 223.57 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' 25 'x+1/2, y+1/2, z' 26 'y+1/2, -x+1/2, -z' 27 '-x+1/2, -y+1/2, z' 28 '-y+1/2, x+1/2, -z' 29 'x+1/2, -y+1/2, -z' 30 'y+1/2, x+1/2, z' 31 '-x+1/2, y+1/2, -z' 32 '-y+1/2, -x+1/2, z' 33 'z+1/2, x+1/2, y' 34 '-z+1/2, y+1/2, -x' 35 'z+1/2, -x+1/2, -y' 36 '-z+1/2, -y+1/2, x' 37 '-z+1/2, x+1/2, -y' 38 'z+1/2, y+1/2, x' 39 '-z+1/2, -x+1/2, y' 40 'z+1/2, -y+1/2, -x' 41 'y+1/2, z+1/2, x' 42 '-x+1/2, -z+1/2, y' 43 '-y+1/2, z+1/2, -x' 44 'x+1/2, -z+1/2, -y' 45 '-y+1/2, -z+1/2, x' 46 'x+1/2, z+1/2, y' 47 'y+1/2, -z+1/2, -x' 48 '-x+1/2, z+1/2, -y' 49 'x+1/2, y, z+1/2' 50 'y+1/2, -x, -z+1/2' 51 '-x+1/2, -y, z+1/2' 52 '-y+1/2, x, -z+1/2' 53 'x+1/2, -y, -z+1/2' 54 'y+1/2, x, z+1/2' 55 '-x+1/2, y, -z+1/2' 56 '-y+1/2, -x, z+1/2' 57 'z+1/2, x, y+1/2' 58 '-z+1/2, y, -x+1/2' 59 'z+1/2, -x, -y+1/2' 60 '-z+1/2, -y, x+1/2' 61 '-z+1/2, x, -y+1/2' 62 'z+1/2, y, x+1/2' 63 '-z+1/2, -x, y+1/2' 64 'z+1/2, -y, -x+1/2' 65 'y+1/2, z, x+1/2' 66 '-x+1/2, -z, y+1/2' 67 '-y+1/2, z, -x+1/2' 68 'x+1/2, -z, -y+1/2' 69 '-y+1/2, -z, x+1/2' 70 'x+1/2, z, y+1/2' 71 'y+1/2, -z, -x+1/2' 72 '-x+1/2, z, -y+1/2' 73 'x, y+1/2, z+1/2' 74 'y, -x+1/2, -z+1/2' 75 '-x, -y+1/2, z+1/2' 76 '-y, x+1/2, -z+1/2' 77 'x, -y+1/2, -z+1/2' 78 'y, x+1/2, z+1/2' 79 '-x, y+1/2, -z+1/2' 80 '-y, -x+1/2, z+1/2' 81 'z, x+1/2, y+1/2' 82 '-z, y+1/2, -x+1/2' 83 'z, -x+1/2, -y+1/2' 84 '-z, -y+1/2, x+1/2' 85 '-z, x+1/2, -y+1/2' 86 'z, y+1/2, x+1/2' 87 '-z, -x+1/2, y+1/2' 88 'z, -y+1/2, -x+1/2' 89 'y, z+1/2, x+1/2' 90 '-x, -z+1/2, y+1/2' 91 '-y, z+1/2, -x+1/2' 92 'x, -z+1/2, -y+1/2' 93 '-y, -z+1/2, x+1/2' 94 'x, z+1/2, y+1/2' 95 'y, -z+1/2, -x+1/2' 96 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 4 0.0 0.0 0.0 1.0 Sn Sn1 4 0.25 0.25 0.25 1.0
data_SiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29 _cell_length_b 4.29 _cell_length_c 4.29 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSn _chemical_formula_sum 'Si1 Sn1' _cell_volume 55.89 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.0 0.0 0.0 1.0 Sn Sn1 1 0.75 0.75 0.75 1.0
Si Sn 1 7.9
Si Sn 4.29 4.29 4.29 60 60 60
Si Sn 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o -
4.3 4.3 4.3 59 59 59 Si 0.00 0.00 0.00 Sn 0.75 0.75 0.75
mb-mp-gap-000004
F-43m Si (1a) [Sn][Si]([Sn])([Sn])[Sn] Sn (1c) [Si][Sn]([Si])([Si])[Si]
CdCoMg6
Mg Mg Mg Mg Mg Mg Cd Co
data_Mg6CdCo _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.9 _cell_length_b 6.16 _cell_length_c 10.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural Mg6CdCo _chemical_formula_sum 'Mg12 Cd2 Co2' _cell_volume 318.19 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 4 0.0 0.25 0.42 1.0 Mg Mg1 4 0.5 0.24 0.09 1.0 Mg Mg2 2 0.0 0.0 0.67 1.0 Mg Mg3 2 0.5 0.0 0.83 1.0 Cd Cd4 2 0.5 0.0 0.33 1.0 Co Co5 2 0.0 0.0 0.15 1.0
data_Mg6CdCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11 _cell_length_b 6.11 _cell_length_c 4.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.48 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CdCo _chemical_formula_sum 'Mg6 Cd1 Co1' _cell_volume 159.09 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.83 0.25 1.0 Mg Mg1 1 0.67 0.33 0.25 1.0 Mg Mg2 1 0.67 0.83 0.25 1.0 Mg Mg3 1 0.33 0.64 0.75 1.0 Mg Mg4 1 0.86 0.17 0.75 1.0 Mg Mg5 1 0.83 0.67 0.75 1.0 Cd Cd6 1 0.33 0.17 0.75 1.0 Co Co7 1 0.15 0.35 0.25 1.0
Mg Mg 1 5.3 Mg 1 3.1 2 30 Mg 3 3.0 1 60 2 -68 Mg 2 3.1 4 92 3 132 Mg 3 3.0 2 60 4 56 Cd 4 2.9 2 46 6 -92 Co 4 2.9 1 59 7 -2
Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119
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 +
6.1 6.1 4.9 90 90 119 Mg 0.17 0.83 0.25 Mg 0.67 0.33 0.25 Mg 0.67 0.83 0.25 Mg 0.33 0.64 0.75 Mg 0.86 0.17 0.75 Mg 0.83 0.67 0.75 Cd 0.33 0.17 0.75 Co 0.15 0.35 0.25
mb-mp-gap-000011
Amm2 Co (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg] Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg] Cd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co] Mg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg] Mg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1 Mg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd]
Mg6NiY
Y Mg Mg Mg Mg Mg Mg Ni
data_YMg6Ni _symmetry_space_group_name_H-M Amm2 _cell_length_a 4.92 _cell_length_b 5.91 _cell_length_c 12.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 38 _chemical_formula_structural YMg6Ni _chemical_formula_sum 'Y2 Mg12 Ni2' _cell_volume 353.84 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 '-x, y, z' 4 'x, -y, z' 5 'x, y+1/2, z+1/2' 6 '-x, -y+1/2, z+1/2' 7 '-x, y+1/2, z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 2 0.5 0.0 0.19 1.0 Mg Mg1 4 0.0 0.24 0.58 1.0 Mg Mg2 4 0.5 0.25 0.44 1.0 Mg Mg3 2 0.0 0.0 0.35 1.0 Mg Mg4 2 0.0 0.0 0.8 1.0 Ni Ni5 2 0.5 0.0 0.63 1.0
data_YMg6Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77 _cell_length_b 5.91 _cell_length_c 4.92 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 115.91 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg6Ni _chemical_formula_sum 'Y1 Mg6 Ni1' _cell_volume 176.92 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.12 0.31 0.25 1.0 Mg Mg1 1 0.62 0.31 0.25 1.0 Mg Mg2 1 0.62 0.81 0.25 1.0 Mg Mg3 1 0.34 0.16 0.75 1.0 Mg Mg4 1 0.34 0.68 0.75 1.0 Mg Mg5 1 0.81 0.15 0.75 1.0 Mg Mg6 1 0.91 0.7 0.75 1.0 Ni Ni7 1 0.24 0.87 0.25 1.0
Y Mg 1 3.4 Mg 2 3.0 1 64 Mg 2 3.0 1 59 3 108 Mg 3 3.0 4 45 1 86 Mg 2 3.1 4 63 3 122 Mg 6 3.0 3 38 2 162 Ni 3 2.8 5 60 1 68
Y Mg Mg Mg Mg Mg Mg Ni 6.77 5.91 4.92 90 90 115
Y Mg Mg Mg Mg Mg Mg Ni 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 3 o o - 0 3 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 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 4 o o o 3 4 o - o 3 7 o - o 3 7 o - + 3 5 o o o 3 5 - o o 4 7 o o o 4 7 o o + 4 6 - o o 4 5 o + o 4 5 - o o 5 6 o o o 5 6 o - o 6 7 + o o 6 7 + o +
6.8 5.9 4.9 90 90 115 Y 0.12 0.31 0.25 Mg 0.62 0.31 0.25 Mg 0.62 0.81 0.25 Mg 0.34 0.16 0.75 Mg 0.34 0.68 0.75 Mg 0.81 0.15 0.75 Mg 0.91 0.70 0.75 Ni 0.24 0.87 0.25
mb-mp-gap-000018
Amm2 Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Y].[Y] Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ni][Mg][Mg][Ni].[Mg].[Mg].[Mg] Ni (1b) [Mg]1[Mg][Ni]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg].[Y].[Y] Y (1b) [Mg]1[Mg][Ni]23[Y][Ni]1([Mg][Mg]3)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg] Mg (2d) [Mg][Mg][Y]1[Ni][Mg][Mg][Mg][Ni]2([Y][Mg]1)[Mg][Mg]2 Mg (2e) [Mg][Y]1[Mg][Ni]21([Mg])[Mg][Mg]2.[Mg][Mg][Y].[Mg][Mg]
Mg14TiV
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V
data_Mg14TiV _symmetry_space_group_name_H-M P-6m2 _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural Mg14TiV _chemical_formula_sum 'Mg14 Ti1 V1' _cell_volume 349.56 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 6 0.16 0.32 0.25 1.0 Mg Mg1 3 0.0 0.5 0.0 1.0 Mg Mg2 3 0.0 0.5 0.5 1.0 Mg Mg3 2 0.67 0.33 0.25 1.0 Ti Ti4 1 0.0 0.0 0.5 1.0 V V5 1 0.0 0.0 0.0 1.0
data_Mg14TiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31 _cell_length_b 6.31 _cell_length_c 10.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14TiV _chemical_formula_sum 'Mg14 Ti1 V1' _cell_volume 349.56 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.17 0.83 0.12 1.0 Mg Mg1 1 0.17 0.84 0.62 1.0 Mg Mg2 1 0.67 0.33 0.12 1.0 Mg Mg3 1 0.66 0.33 0.62 1.0 Mg Mg4 1 0.67 0.83 0.12 1.0 Mg Mg5 1 0.66 0.84 0.62 1.0 Mg Mg6 1 0.33 0.17 0.37 1.0 Mg Mg7 1 0.33 0.17 0.88 1.0 Mg Mg8 1 0.33 0.66 0.37 1.0 Mg Mg9 1 0.33 0.66 0.88 1.0 Mg Mg10 1 0.84 0.17 0.37 1.0 Mg Mg11 1 0.84 0.17 0.88 1.0 Mg Mg12 1 0.83 0.67 0.38 1.0 Mg Mg13 1 0.83 0.67 0.87 1.0 Ti Ti14 1 0.17 0.33 0.62 1.0 V V15 1 0.17 0.33 0.12 1.0
Mg Mg 1 5.1 Mg 1 5.5 2 90 Mg 3 5.1 2 47 1 -180 Mg 1 3.1 3 30 2 90 Mg 2 3.1 4 30 5 -73 Mg 3 3.1 4 36 5 -88 Mg 4 3.1 6 89 7 -108 Mg 7 3.1 1 30 5 90 Mg 8 3.1 2 30 6 90 Mg 3 3.1 4 36 7 -124 Mg 4 3.1 8 62 11 -80 Mg 6 3.1 4 59 5 -20 Mg 6 3.1 4 59 12 -1 Ti 7 3.1 8 35 9 -30 V 7 3.1 9 60 1 0
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 6.31 6.31 10.14 90 90 120
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 15 o + o 0 15 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 14 o + o 1 14 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 15 o o o 2 15 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 14 o o o 3 14 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 14 o o o 5 14 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 14 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 14 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 15 o o o 8 14 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o o 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 10 14 + o o 11 13 o o o 11 13 o - o 11 14 + o o 11 15 + o +
6.3 6.3 10.1 90 90 120 Mg 0.17 0.83 0.12 Mg 0.17 0.84 0.62 Mg 0.67 0.33 0.12 Mg 0.66 0.33 0.62 Mg 0.67 0.83 0.12 Mg 0.66 0.84 0.62 Mg 0.33 0.17 0.37 Mg 0.33 0.17 0.88 Mg 0.33 0.66 0.37 Mg 0.33 0.66 0.88 Mg 0.84 0.17 0.37 Mg 0.84 0.17 0.88 Mg 0.83 0.67 0.38 Mg 0.83 0.67 0.87 Ti 0.17 0.33 0.62 V 0.17 0.33 0.12
mb-mp-gap-000030
P-6m2 V (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[V] Ti (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Ti] Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg] Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][V]1.[Mg]1[Mg][Mg][V]1.[Mg] Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Ti][Mg].[Mg][Ti][Mg] Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Ti].[V]
C4Ba2
Ba Ba C C C C
data_BaC2 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.66 _cell_length_b 4.78 _cell_length_c 8.34 _cell_angle_alpha 90.0 _cell_angle_beta 110.21 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba4 C8' _cell_volume 286.47 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 4 0.0 0.19 0.25 1.0 C C1 8 0.24 0.65 0.45 1.0
data_BaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51 _cell_length_b 4.51 _cell_length_c 8.34 _cell_angle_alpha 72.96 _cell_angle_beta 72.96 _cell_angle_gamma 63.89 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba2 C4' _cell_volume 143.23 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba4 1 0.81 0.19 0.25 1.0 Ba Ba5 1 0.19 0.81 0.75 1.0 C C0 1 0.11 0.41 0.45 1.0 C C1 1 0.59 0.89 0.05 1.0 C C2 1 0.41 0.11 0.95 1.0 C C3 1 0.89 0.59 0.55 1.0
Ba Ba 1 5.1 C 1 3.0 2 45 C 1 3.0 3 84 2 -83 C 2 3.0 3 82 1 -85 C 2 3.0 1 45 5 90
Ba Ba C C C C 4.51 4.51 8.34 72 72 63
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 + -
4.5 4.5 8.3 72 72 63 Ba 0.81 0.19 0.25 Ba 0.19 0.81 0.75 C 0.11 0.41 0.45 C 0.59 0.89 0.05 C 0.41 0.11 0.95 C 0.89 0.59 0.55
mb-mp-gap-000033
C2/c Ba (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C] C (4f) [C]#[C]
AlKMg14O16
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O
data_KMg14AlO16 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.58 _cell_length_b 8.58 _cell_length_c 4.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural KMg14AlO16 _chemical_formula_sum 'K1 Mg14 Al1 O16' _cell_volume 322.12 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.5 0.5 0.0 1.0 Mg Mg1 4 0.0 0.25 0.5 1.0 Mg Mg2 4 0.25 0.5 0.5 1.0 Mg Mg3 4 0.25 0.25 0.0 1.0 Mg Mg4 2 0.0 0.5 0.0 1.0 Al Al5 1 0.0 0.0 0.0 1.0 O O6 4 0.0 0.23 0.0 1.0 O O7 4 0.22 0.5 0.0 1.0 O O8 4 0.25 0.25 0.5 1.0 O O9 2 0.0 0.5 0.5 1.0 O O10 1 0.0 0.0 0.5 1.0 O O11 1 0.5 0.5 0.5 1.0
data_KMg14AlO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58 _cell_length_b 8.58 _cell_length_c 4.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg14AlO16 _chemical_formula_sum 'K1 Mg14 Al1 O16' _cell_volume 322.12 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.5 0.5 0.0 1.0 Mg Mg1 1 0.0 0.5 0.0 1.0 Mg Mg2 1 0.5 0.0 0.0 1.0 Mg Mg3 1 0.0 0.25 0.5 1.0 Mg Mg4 1 0.0 0.75 0.5 1.0 Mg Mg5 1 0.5 0.25 0.5 1.0 Mg Mg6 1 0.5 0.75 0.5 1.0 Mg Mg7 1 0.25 0.0 0.5 1.0 Mg Mg8 1 0.25 0.5 0.5 1.0 Mg Mg9 1 0.75 0.0 0.5 1.0 Mg Mg10 1 0.75 0.5 0.5 1.0 Mg Mg11 1 0.25 0.25 0.0 1.0 Mg Mg12 1 0.25 0.75 0.0 1.0 Mg Mg13 1 0.75 0.25 0.0 1.0 Mg Mg14 1 0.75 0.75 0.0 1.0 Al Al15 1 0.0 0.0 0.0 1.0 O O16 1 0.23 0.0 0.0 1.0 O O17 1 0.22 0.5 0.0 1.0 O O18 1 0.77 0.0 0.0 1.0 O O19 1 0.78 0.5 0.0 1.0 O O20 1 0.25 0.25 0.5 1.0 O O21 1 0.25 0.75 0.5 1.0 O O22 1 0.75 0.25 0.5 1.0 O O23 1 0.75 0.75 0.5 1.0 O O24 1 0.0 0.0 0.5 1.0 O O25 1 0.0 0.5 0.5 1.0 O O26 1 0.5 0.0 0.5 1.0 O O27 1 0.5 0.5 0.5 1.0 O O28 1 0.0 0.23 0.0 1.0 O O29 1 0.0 0.77 0.0 1.0 O O30 1 0.5 0.22 0.0 1.0 O O31 1 0.5 0.78 0.0 1.0
K Mg 1 4.3 Mg 1 4.3 2 90 Mg 2 3.1 1 90 3 46 Mg 2 3.1 4 88 1 -90 Mg 1 3.1 3 46 4 63 Mg 1 3.1 6 89 5 55 Mg 6 3.0 4 45 3 -46 Mg 6 3.0 7 45 4 0 Mg 6 3.0 3 60 8 109 Mg 6 3.0 7 45 1 90 Mg 1 3.0 3 45 2 0 Mg 1 3.0 2 45 9 -90 Mg 1 3.0 3 45 6 90 Mg 1 3.0 7 60 11 -71 Al 12 3.1 4 60 8 71 O 16 1.9 12 45 8 -55 O 2 1.9 12 45 13 0 O 14 2.2 10 46 3 -62 O 14 2.1 15 7 11 -90 O 4 2.1 8 44 6 0 O 5 2.1 9 45 7 0 O 10 2.1 11 0 6 180 O 11 2.2 7 45 15 56 O 4 2.2 8 45 16 55 O 4 2.1 5 0 9 90 O 8 2.1 10 0 6 -90 O 6 2.1 9 45 7 0 O 16 1.9 12 45 4 55 O 13 2.2 5 46 2 62 O 3 1.9 12 45 14 0 O 15 2.1 13 7 7 -90
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 8.58 8.58 4.38 90 90 90
K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 0 17 o o o 0 30 o o o 0 27 o o - 0 27 o o o 0 31 o o o 0 19 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 17 o o o 1 29 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 17 o o o 8 17 o o + 8 25 o o o 8 21 o o o 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 27 o o o 10 22 o o o 10 19 o o o 10 19 o o + 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 16 o o o 11 17 o o o 11 30 o o o 12 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 29 o o o 12 31 o o o 13 30 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 18 o o o 13 19 o o o 14 31 o o o 14 19 o o o 14 23 o o - 14 23 o o o 14 29 + o o 14 18 o + o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o
8.6 8.6 4.4 90 90 90 K 0.50 0.50 0.00 Mg 0.00 0.50 0.00 Mg 0.50 0.00 0.00 Mg 0.00 0.25 0.50 Mg 0.00 0.75 0.50 Mg 0.50 0.25 0.50 Mg 0.50 0.75 0.50 Mg 0.25 0.00 0.50 Mg 0.25 0.50 0.50 Mg 0.75 0.00 0.50 Mg 0.75 0.50 0.50 Mg 0.25 0.25 0.00 Mg 0.25 0.75 0.00 Mg 0.75 0.25 0.00 Mg 0.75 0.75 0.00 Al 0.00 0.00 0.00 O 0.23 0.00 0.00 O 0.22 0.50 0.00 O 0.77 0.00 0.00 O 0.78 0.50 0.00 O 0.25 0.25 0.50 O 0.25 0.75 0.50 O 0.75 0.25 0.50 O 0.75 0.75 0.50 O 0.00 0.00 0.50 O 0.00 0.50 0.50 O 0.50 0.00 0.50 O 0.50 0.50 0.50 O 0.00 0.23 0.00 O 0.00 0.77 0.00 O 0.50 0.22 0.00 O 0.50 0.78 0.00
mb-mp-gap-000038
P4/mmm Al (1a) [O][Al]([O])([O])([O])([O])[O] O (1b) O1[Mg][Mg][Mg][Mg]1.[Al].[Al] K (1c) [O][K].[O].[O].[O].[O].[O] O (1d) [Mg]1[Mg]O1.[Mg][Mg].[K].[K] O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] Mg (2f) [O][Mg][O].[O].[O].[O].[O] Mg (4j) [O][Mg][O].[O].[O].[O].[O] O (4k) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg] O (4l) O1[Mg][Mg][Mg][Al]1.[Mg].[Mg] Mg (4m) [O][Mg][O].[O].[O].[O].[O] O (4n) [Mg]O[Mg].[Mg][Mg][K].[Mg] Mg (4o) [O][Mg][O].[O].[O].[O].[O]
Mg30O32SiSn
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Mg30SiSnO32 _symmetry_space_group_name_H-M P4/mmm _cell_length_a 8.64 _cell_length_b 8.64 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural Mg30SiSnO32 _chemical_formula_sum 'Mg30 Si1 Sn1 O32' _cell_volume 642.48 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.0 0.26 0.25 1.0 Mg Mg1 8 0.25 0.5 0.25 1.0 Mg Mg2 4 0.25 0.25 0.5 1.0 Mg Mg3 4 0.25 0.25 0.0 1.0 Mg Mg4 2 0.0 0.5 0.0 1.0 Mg Mg5 2 0.0 0.5 0.5 1.0 Mg Mg6 1 0.5 0.5 0.0 1.0 Mg Mg7 1 0.5 0.5 0.5 1.0 Si Si8 1 0.0 0.0 0.5 1.0 Sn Sn9 1 0.0 0.0 0.0 1.0 O O10 8 0.25 0.25 0.25 1.0 O O11 4 0.0 0.26 0.5 1.0 O O12 4 0.0 0.27 0.0 1.0 O O13 4 0.0 0.5 0.25 1.0 O O14 4 0.25 0.5 0.5 1.0 O O15 4 0.25 0.5 0.0 1.0 O O16 2 0.0 0.0 0.27 1.0 O O17 2 0.5 0.5 0.25 1.0
data_Mg30SiSnO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64 _cell_length_b 8.64 _cell_length_c 8.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg30SiSnO32 _chemical_formula_sum 'Mg30 Si1 Sn1 O32' _cell_volume 642.48 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.5 0.0 1.0 Mg Mg1 1 0.0 0.5 0.5 1.0 Mg Mg2 1 0.5 0.0 0.0 1.0 Mg Mg3 1 0.5 0.0 0.5 1.0 Mg Mg4 1 0.5 0.5 0.0 1.0 Mg Mg5 1 0.5 0.5 0.5 1.0 Mg Mg6 1 0.0 0.26 0.25 1.0 Mg Mg7 1 0.0 0.26 0.75 1.0 Mg Mg8 1 0.0 0.74 0.25 1.0 Mg Mg9 1 0.0 0.74 0.75 1.0 Mg Mg10 1 0.5 0.25 0.25 1.0 Mg Mg11 1 0.5 0.25 0.75 1.0 Mg Mg12 1 0.5 0.75 0.25 1.0 Mg Mg13 1 0.5 0.75 0.75 1.0 Mg Mg14 1 0.26 0.0 0.25 1.0 Mg Mg15 1 0.26 0.0 0.75 1.0 Mg Mg16 1 0.25 0.5 0.25 1.0 Mg Mg17 1 0.25 0.5 0.75 1.0 Mg Mg18 1 0.74 0.0 0.25 1.0 Mg Mg19 1 0.74 0.0 0.75 1.0 Mg Mg20 1 0.75 0.5 0.25 1.0 Mg Mg21 1 0.75 0.5 0.75 1.0 Mg Mg22 1 0.25 0.25 0.0 1.0 Mg Mg23 1 0.25 0.25 0.5 1.0 Mg Mg24 1 0.25 0.75 0.0 1.0 Mg Mg25 1 0.25 0.75 0.5 1.0 Mg Mg26 1 0.75 0.25 0.0 1.0 Mg Mg27 1 0.75 0.25 0.5 1.0 Mg Mg28 1 0.75 0.75 0.0 1.0 Mg Mg29 1 0.75 0.75 0.5 1.0 Si Si30 1 0.0 0.0 0.5 1.0 Sn Sn31 1 0.0 0.0 0.0 1.0 O O32 1 0.27 0.0 0.0 1.0 O O33 1 0.26 0.0 0.5 1.0 O O34 1 0.25 0.5 0.0 1.0 O O35 1 0.25 0.5 0.5 1.0 O O36 1 0.73 0.0 0.0 1.0 O O37 1 0.74 0.0 0.5 1.0 O O38 1 0.75 0.5 0.0 1.0 O O39 1 0.75 0.5 0.5 1.0 O O40 1 0.25 0.25 0.25 1.0 O O41 1 0.25 0.25 0.75 1.0 O O42 1 0.25 0.75 0.25 1.0 O O43 1 0.25 0.75 0.75 1.0 O O44 1 0.75 0.25 0.25 1.0 O O45 1 0.75 0.25 0.75 1.0 O O46 1 0.75 0.75 0.25 1.0 O O47 1 0.75 0.75 0.75 1.0 O O48 1 0.0 0.0 0.27 1.0 O O49 1 0.0 0.0 0.73 1.0 O O50 1 0.0 0.5 0.25 1.0 O O51 1 0.0 0.5 0.75 1.0 O O52 1 0.5 0.0 0.25 1.0 O O53 1 0.5 0.0 0.75 1.0 O O54 1 0.5 0.5 0.25 1.0 O O55 1 0.5 0.5 0.75 1.0 O O56 1 0.0 0.27 0.0 1.0 O O57 1 0.0 0.26 0.5 1.0 O O58 1 0.0 0.73 0.0 1.0 O O59 1 0.0 0.74 0.5 1.0 O O60 1 0.5 0.25 0.0 1.0 O O61 1 0.5 0.25 0.5 1.0 O O62 1 0.5 0.75 0.0 1.0 O O63 1 0.5 0.75 0.5 1.0
Mg Mg 1 4.3 Mg 1 6.1 2 90 Mg 3 4.3 2 55 1 180 Mg 1 4.3 3 45 2 90 Mg 5 4.3 2 45 4 -55 Mg 2 3.0 1 45 6 -90 Mg 2 3.0 7 91 6 -90 Mg 2 3.0 1 45 7 180 Mg 2 3.0 8 89 9 0 Mg 6 3.0 5 45 4 0 Mg 6 3.0 4 45 11 180 Mg 6 3.0 5 45 11 180 Mg 6 3.0 13 90 12 180 Mg 4 3.0 11 60 3 -54 Mg 4 3.0 12 60 8 -36 Mg 7 3.0 9 46 6 -27 Mg 8 3.0 10 46 6 27 Mg 4 3.0 11 60 3 54 Mg 4 3.0 12 60 16 -109 Mg 6 3.0 13 60 11 55 Mg 6 3.0 14 60 12 -55 Mg 5 3.0 11 60 17 -71 Mg 11 3.0 12 45 17 -45 Mg 5 3.0 17 60 13 -71 Mg 18 3.0 13 30 14 90 Mg 5 3.0 11 60 21 71 Mg 12 3.0 22 60 21 35 Mg 5 3.0 13 60 21 -71 Mg 14 3.0 22 60 13 -35 Si 7 3.1 15 59 8 -36 Sn 23 3.1 7 60 15 70 O 3 2.0 15 46 23 -55 O 4 2.0 15 45 16 0 O 23 2.1 25 0 5 180 O 6 2.1 17 45 18 0 O 3 2.0 19 46 27 55 O 4 2.0 19 45 20 0 O 27 2.1 29 0 5 180 O 6 2.1 22 45 21 0 O 23 2.2 24 1 7 -46 O 24 2.2 8 45 16 -53 O 25 2.2 26 1 9 46 O 26 2.2 10 45 18 -56 O 27 2.2 28 1 19 -46 O 28 2.2 20 45 12 56 O 29 2.2 30 1 13 135 O 30 2.2 14 46 22 -55 O 31 2.0 7 46 15 -55 O 31 2.0 8 46 16 55 O 7 2.1 9 0 2 180 O 8 2.1 10 0 2 -180 O 15 2.1 19 0 4 180 O 16 2.1 20 0 4 180 O 6 2.1 13 45 21 -55 O 6 2.1 14 45 22 55 O 1 2.0 7 46 23 55 O 2 2.0 7 45 8 0 O 1 2.0 9 46 25 -55 O 2 2.0 9 45 10 0 O 23 2.1 27 0 5 -180 O 6 2.1 11 45 12 0 O 29 2.1 25 0 5 180 O 6 2.1 14 45 13 0
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.64 8.64 8.6 90 90 90
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 38 - o o 0 56 o o o 0 51 o o - 0 34 o o o 0 58 o o o 0 50 o o o 1 39 - o o 1 57 o o o 1 50 o o o 1 35 o o o 1 59 o o o 1 51 o o o 2 32 o o o 2 62 o - o 2 53 o o - 2 60 o o o 2 52 o o o 2 36 o o o 3 33 o o o 3 63 o - o 3 52 o o o 3 61 o o o 3 53 o o o 3 37 o o o 4 34 o o o 4 60 o o o 4 55 o o - 4 62 o o o 4 54 o o o 4 38 o o o 5 35 o o o 5 61 o o o 5 54 o o o 5 63 o o o 5 55 o o o 5 39 o o o 6 44 - o o 6 40 o o o 6 48 o o o 6 56 o o o 6 50 o o o 6 57 o o o 7 45 - o o 7 49 o o o 7 41 o o o 7 57 o o o 7 56 o o + 7 51 o o o 8 46 - o o 8 58 o o o 8 50 o o o 8 59 o o o 8 42 o o o 8 48 o + o 9 47 - o o 9 59 o o o 9 58 o o + 9 51 o o o 9 49 o + o 9 43 o o o 10 40 o o o 10 44 o o o 10 52 o o o 10 60 o o o 10 54 o o o 10 61 o o o 11 41 o o o 11 53 o o o 11 45 o o o 11 61 o o o 11 60 o o + 11 55 o o o 12 42 o o o 12 62 o o o 12 54 o o o 12 63 o o o 12 46 o o o 12 52 o + o 13 43 o o o 13 63 o o o 13 62 o o + 13 55 o o o 13 53 o + o 13 47 o o o 14 42 o - o 14 40 o o o 14 48 o o o 14 52 o o o 14 32 o o o 14 33 o o o 15 43 o - o 15 49 o o o 15 41 o o o 15 33 o o o 15 32 o o + 15 53 o o o 16 40 o o o 16 42 o o o 16 50 o o o 16 54 o o o 16 34 o o o 16 35 o o o 17 41 o o o 17 51 o o o 17 43 o o o 17 35 o o o 17 34 o o + 17 55 o o o 18 52 o o o 18 36 o o o 18 37 o o o 18 46 o - o 18 44 o o o 18 48 + o o 19 37 o o o 19 36 o o + 19 53 o o o 19 47 o - o 19 49 + o o 19 45 o o o 20 54 o o o 20 38 o o o 20 39 o o o 20 44 o o o 20 46 o o o 20 50 + o o 21 39 o o o 21 38 o o + 21 55 o o o 21 45 o o o 21 51 + o o 21 47 o o o 22 41 o o - 22 40 o o o 22 34 o o o 22 56 o o o 22 60 o o o 22 32 o o o 23 40 o o o 23 41 o o o 23 57 o o o 23 33 o o o 23 61 o o o 23 35 o o o 24 34 o o o 24 58 o o o 24 43 o o - 24 42 o o o 24 32 o + o 24 62 o o o 25 59 o o o 25 42 o o o 25 43 o o o 25 63 o o o 25 35 o o o 25 33 o + o 26 60 o o o 26 36 o o o 26 45 o o - 26 44 o o o 26 56 + o o 26 38 o o o 27 37 o o o 27 61 o o o 27 39 o o o 27 44 o o o 27 45 o o o 27 57 + o o 28 36 o + o 28 62 o o o 28 58 + o o 28 38 o o o 28 47 o o - 28 46 o o o 29 63 o o o 29 39 o o o 29 37 o + o 29 59 + o o 29 46 o o o 29 47 o o o 30 37 - o o 30 59 o - o 30 48 o o o 30 49 o o o 30 33 o o o 30 57 o o o 31 36 - o o 31 58 o - o 31 49 o o - 31 48 o o o 31 32 o o o 31 56 o o o
8.6 8.6 8.6 90 90 90 Mg 0.00 0.50 0.00 Mg 0.00 0.50 0.50 Mg 0.50 0.00 0.00 Mg 0.50 0.00 0.50 Mg 0.50 0.50 0.00 Mg 0.50 0.50 0.50 Mg 0.00 0.26 0.25 Mg 0.00 0.26 0.75 Mg 0.00 0.74 0.25 Mg 0.00 0.74 0.75 Mg 0.50 0.25 0.25 Mg 0.50 0.25 0.75 Mg 0.50 0.75 0.25 Mg 0.50 0.75 0.75 Mg 0.26 0.00 0.25 Mg 0.26 0.00 0.75 Mg 0.25 0.50 0.25 Mg 0.25 0.50 0.75 Mg 0.74 0.00 0.25 Mg 0.74 0.00 0.75 Mg 0.75 0.50 0.25 Mg 0.75 0.50 0.75 Mg 0.25 0.25 0.00 Mg 0.25 0.25 0.50 Mg 0.25 0.75 0.00 Mg 0.25 0.75 0.50 Mg 0.75 0.25 0.00 Mg 0.75 0.25 0.50 Mg 0.75 0.75 0.00 Mg 0.75 0.75 0.50 Si 0.00 0.00 0.50 Sn 0.00 0.00 0.00 O 0.27 0.00 0.00 O 0.26 0.00 0.50 O 0.25 0.50 0.00 O 0.25 0.50 0.50 O 0.73 0.00 0.00 O 0.74 0.00 0.50 O 0.75 0.50 0.00 O 0.75 0.50 0.50 O 0.25 0.25 0.25 O 0.25 0.25 0.75 O 0.25 0.75 0.25 O 0.25 0.75 0.75 O 0.75 0.25 0.25 O 0.75 0.25 0.75 O 0.75 0.75 0.25 O 0.75 0.75 0.75 O 0.00 0.00 0.27 O 0.00 0.00 0.73 O 0.00 0.50 0.25 O 0.00 0.50 0.75 O 0.50 0.00 0.25 O 0.50 0.00 0.75 O 0.50 0.50 0.25 O 0.50 0.50 0.75 O 0.00 0.27 0.00 O 0.00 0.26 0.50 O 0.00 0.73 0.00 O 0.00 0.74 0.50 O 0.50 0.25 0.00 O 0.50 0.25 0.50 O 0.50 0.75 0.00 O 0.50 0.75 0.50
mb-mp-gap-000040
P4/mmm Sn (1a) [O][Sn]([O])([O])[O].[O].[O] Si (1b) [O][Si][O].[O].[O].[O].[O] Mg (1c) [O][Mg][O].[O].[O].[O].[O] Mg (1d) [O][Mg][O].[O].[O].[O].[O] Mg (2e) [O][Mg][O].[O].[O].[O].[O] Mg (2f) [O][Mg][O].[O].[O].[O].[O] O (2g) [Si]O[Mg][Sn]([Mg])([Mg])[Mg] O (2h) [Mg]O[Mg].[Mg][Mg][Mg].[Mg] O (4i) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] Mg (4j) [O][Mg][O].[O].[O].[O].[O] Mg (4k) [O][Mg][O].[O].[O].[O].[O] O (4l) [Mg]O[Mg][Mg][Mg][Sn].[Mg] O (4m) [Mg]O[Mg].[Mg][Mg][Mg].[Si] O (4n) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg] O (4o) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg] O (8r) [Mg][Mg][Mg]O[Mg][Mg][Mg] Mg (8s) [O][Mg][O].[O].[O].[O].[O] Mg (8t) [O][Mg][O].[O].[O].[O].[O]
Bi6Mg12
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi
data_Mg2Bi _symmetry_space_group_name_H-M R32 _cell_length_a 5.8 _cell_length_b 5.8 _cell_length_c 16.08 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 155 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg12 Bi6' _cell_volume 467.76 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x-y, z' 3 '-x+y, -x, z' 4 'y, x, -z' 5 'x-y, -y, -z' 6 '-x, -x+y, -z' 7 'x+2/3, y+1/3, z+1/3' 8 '-y+2/3, x-y+1/3, z+1/3' 9 '-x+y+2/3, -x+1/3, z+1/3' 10 'y+2/3, x+1/3, -z+1/3' 11 'x-y+2/3, -y+1/3, -z+1/3' 12 '-x+2/3, -x+y+1/3, -z+1/3' 13 'x+1/3, y+2/3, z+2/3' 14 '-y+1/3, x-y+2/3, z+2/3' 15 '-x+y+1/3, -x+2/3, z+2/3' 16 'y+1/3, x+2/3, -z+2/3' 17 'x-y+1/3, -y+2/3, -z+2/3' 18 '-x+1/3, -x+y+2/3, -z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 9 0.0 0.34 0.0 1.0 Mg Mg1 3 0.0 0.0 0.5 1.0 Bi Bi2 6 0.0 0.0 0.16 1.0
data_Mg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.8 _cell_length_b 5.8 _cell_length_c 16.08 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Bi _chemical_formula_sum 'Mg12 Bi6' _cell_volume 467.76 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.0 0.34 0.0 1.0 Mg Mg1 1 0.66 0.66 0.0 1.0 Mg Mg2 1 0.33 0.67 0.17 1.0 Mg Mg3 1 0.34 0.0 0.0 1.0 Mg Mg4 1 0.67 0.67 0.33 1.0 Mg Mg5 1 0.33 1.0 0.33 1.0 Mg Mg6 1 0.0 0.0 0.5 1.0 Mg Mg7 1 0.0 0.33 0.33 1.0 Mg Mg8 1 0.33 0.0 0.67 1.0 Mg Mg9 1 1.0 0.33 0.67 1.0 Mg Mg10 1 0.67 0.33 0.83 1.0 Mg Mg11 1 0.67 0.67 0.67 1.0 Bi Bi12 1 0.67 0.33 0.17 1.0 Bi Bi13 1 0.0 0.0 0.16 1.0 Bi Bi14 1 0.33 0.67 0.5 1.0 Bi Bi15 1 0.67 0.33 0.5 1.0 Bi Bi16 1 0.0 0.0 0.84 1.0 Bi Bi17 1 0.33 0.67 0.83 1.0
Mg Mg 1 3.3 Mg 2 3.3 1 60 Mg 2 3.3 1 61 3 110 Mg 3 3.3 2 109 1 145 Mg 3 3.3 5 61 1 150 Mg 5 4.7 6 90 3 -105 Mg 3 3.3 7 17 5 -143 Mg 7 3.3 8 146 5 25 Mg 9 3.3 7 121 5 -12 Mg 9 3.3 10 60 7 -141 Mg 11 3.3 10 61 9 -71 Bi 5 3.3 2 36 4 30 Bi 4 3.3 1 59 8 20 Bi 12 3.3 5 36 8 -30 Bi 5 3.3 12 36 9 -30 Bi 9 3.3 11 61 12 -110 Bi 12 3.3 11 61 17 54
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi 5.8 5.8 16.08 90 90 120
Bi Bi Mg Mg Mg Mg 0 1 + + o 0 1 + o o 0 1 o + o 0 5 o o + 0 5 o o o 0 3 + + - 0 3 o + o 0 4 o + o 0 4 + o o 0 4 o o o 0 2 o + - 0 2 o 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 2 o o - 1 2 - o o 1 5 - o o 1 5 - - + 2 4 o o + 2 4 o o o 2 5 o o + 2 5 o - + 2 5 - o + 2 3 o + o 2 3 + o o 2 3 o o o 3 4 o o o 3 4 o - + 3 5 - o + 3 5 o - + 3 5 - - + 4 5 o o o 4 5 - o +
5.8 5.8 16.1 90 90 119 Mg 0.00 0.34 0.00 Mg 0.66 0.66 0.00 Mg 0.33 0.67 0.17 Mg 0.34 0.00 0.00 Mg 0.67 0.67 0.33 Mg 0.33 1.00 0.33 Mg 0.00 0.00 0.50 Mg 0.00 0.33 0.33 Mg 0.33 0.00 0.67 Mg 1.00 0.33 0.67 Mg 0.67 0.33 0.83 Mg 0.67 0.67 0.67 Bi 0.67 0.33 0.17 Bi 0.00 0.00 0.16 Bi 0.33 0.67 0.50 Bi 0.67 0.33 0.50 Bi 0.00 0.00 0.84 Bi 0.33 0.67 0.83
mb-mp-gap-000042
R32 Mg (3b) [Mg]1[Bi]2[Bi]1[Mg]2.[Bi]1[Mg][Bi]([Mg]1)[Bi]1[Mg][Bi][Mg]1.[Mg] Bi (6c) [Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg].[Mg].[Mg].[Mg] Mg (9d) [Mg]1[Bi]2[Mg][Bi]1[Mg]2.[Mg][Bi][Mg].[Mg][Bi][Mg].[Mg].[Mg]
Be12O48Sb8Si12
Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Be3Si3(SbO6)2 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 8.28 _cell_length_b 8.26 _cell_length_c 16.47 _cell_angle_alpha 90.0 _cell_angle_beta 119.3 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural Be3Si3(SbO6)2 _chemical_formula_sum 'Be12 Si12 Sb8 O48' _cell_volume 983.2 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 4 0.01 0.66 0.6 1.0 Be Be1 4 0.31 0.66 0.92 1.0 Be Be2 4 0.33 0.15 0.76 1.0 Si Si3 4 0.02 0.21 0.09 1.0 Si Si4 4 0.31 0.22 0.42 1.0 Si Si5 4 0.33 0.73 0.26 1.0 Sb Sb6 4 0.33 0.55 0.58 1.0 Sb Sb7 4 0.35 0.5 0.09 1.0 O O8 4 0.09 0.74 0.52 1.0 O O9 4 0.11 0.02 0.11 1.0 O O10 4 0.11 0.74 0.19 1.0 O O11 4 0.13 0.73 0.38 1.0 O O12 4 0.21 0.16 0.96 1.0 O O13 4 0.21 0.17 0.64 1.0 O O14 4 0.26 0.24 0.31 1.0 O O15 4 0.28 0.03 0.45 1.0 O O16 4 0.39 0.54 0.29 1.0 O O17 4 0.41 0.66 0.86 1.0 O O18 4 0.44 0.71 0.71 1.0 O O19 4 0.46 0.73 0.03 1.0
data_Be3Si3(SbO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26 _cell_length_b 8.28 _cell_length_c 14.37 _cell_angle_alpha 90.87 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Si3(SbO6)2 _chemical_formula_sum 'Be12 Si12 Sb8 O48' _cell_volume 983.2 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.85 0.93 0.76 1.0 Be Be1 1 0.66 0.92 0.4 1.0 Be Be2 1 0.16 0.58 0.1 1.0 Be Be3 1 0.34 0.08 0.6 1.0 Be Be4 1 0.84 0.42 0.9 1.0 Be Be5 1 0.16 0.61 0.42 1.0 Be Be6 1 0.66 0.89 0.08 1.0 Be Be7 1 0.84 0.39 0.58 1.0 Be Be8 1 0.34 0.11 0.92 1.0 Be Be9 1 0.65 0.43 0.26 1.0 Be Be10 1 0.15 0.07 0.24 1.0 Be Be11 1 0.35 0.57 0.74 1.0 Si Si12 1 0.23 0.93 0.76 1.0 Si Si13 1 0.73 0.57 0.74 1.0 Si Si14 1 0.77 0.07 0.24 1.0 Si Si15 1 0.27 0.43 0.26 1.0 Si Si16 1 0.72 0.11 0.92 1.0 Si Si17 1 0.22 0.39 0.58 1.0 Si Si18 1 0.28 0.89 0.08 1.0 Si Si19 1 0.78 0.61 0.42 1.0 Si Si20 1 0.21 0.43 0.91 1.0 Si Si21 1 0.71 0.07 0.59 1.0 Si Si22 1 0.79 0.57 0.09 1.0 Si Si23 1 0.29 0.93 0.41 1.0 Sb Sb24 1 0.5 0.24 0.09 1.0 Sb Sb25 1 0.0 0.74 0.59 1.0 Sb Sb26 1 0.5 0.76 0.91 1.0 Sb Sb27 1 1.0 0.26 0.41 1.0 Sb Sb28 1 0.55 0.25 0.42 1.0 Sb Sb29 1 0.05 0.25 0.08 1.0 Sb Sb30 1 0.45 0.75 0.58 1.0 Sb Sb31 1 0.95 0.75 0.92 1.0 O O32 1 0.16 0.75 0.04 1.0 O O33 1 0.04 0.9 0.79 1.0 O O34 1 0.54 0.6 0.71 1.0 O O35 1 0.96 0.1 0.21 1.0 O O36 1 0.46 0.4 0.29 1.0 O O37 1 0.53 0.17 0.95 1.0 O O38 1 0.03 0.33 0.55 1.0 O O39 1 0.47 0.83 0.05 1.0 O O40 1 0.97 0.67 0.45 1.0 O O41 1 0.02 0.5 0.89 1.0 O O42 1 0.52 1.0 0.61 1.0 O O43 1 0.98 0.5 0.11 1.0 O O44 1 0.17 0.07 0.36 1.0 O O45 1 0.67 0.43 0.14 1.0 O O46 1 0.83 0.93 0.64 1.0 O O47 1 0.33 0.57 0.86 1.0 O O48 1 0.66 0.75 0.46 1.0 O O49 1 0.48 0.0 0.39 1.0 O O50 1 0.34 0.25 0.54 1.0 O O51 1 0.84 0.25 0.96 1.0 O O52 1 0.74 0.07 0.48 1.0 O O53 1 0.66 0.06 0.14 1.0 O O54 1 0.84 0.56 0.64 1.0 O O55 1 0.34 0.94 0.86 1.0 O O56 1 0.74 0.42 0.81 1.0 O O57 1 0.24 0.08 0.69 1.0 O O58 1 0.26 0.58 0.19 1.0 O O59 1 0.76 0.92 0.31 1.0 O O60 1 0.74 0.05 0.81 1.0 O O61 1 0.24 0.45 0.69 1.0 O O62 1 0.26 0.95 0.19 1.0 O O63 1 0.76 0.55 0.31 1.0 O O64 1 0.23 0.25 0.88 1.0 O O65 1 0.73 0.25 0.62 1.0 O O66 1 0.77 0.75 0.12 1.0 O O67 1 0.27 0.75 0.38 1.0 O O68 1 0.79 0.74 0.79 1.0 O O69 1 0.29 0.76 0.71 1.0 O O70 1 0.21 0.26 0.21 1.0 O O71 1 0.71 0.24 0.29 1.0 O O72 1 0.73 0.93 0.97 1.0 O O73 1 0.23 0.57 0.53 1.0 O O74 1 0.27 0.07 0.03 1.0 O O75 1 0.77 0.43 0.47 1.0 O O76 1 0.76 0.57 0.98 1.0 O O77 1 0.26 0.93 0.52 1.0 O O78 1 0.24 0.43 0.02 1.0 O O79 1 0.16 0.44 0.36 1.0
Be Be 1 5.3 Be 2 6.6 1 145 Be 2 8.0 3 70 1 20 Be 1 4.8 4 51 2 -160 Be 3 4.7 2 47 4 38 Be 2 4.7 3 47 6 180 Be 5 4.7 4 47 1 -50 Be 4 4.7 5 47 8 -180 Be 2 4.5 7 60 3 57 Be 3 4.8 10 64 6 -75 Be 4 4.5 9 60 5 -57 Si 12 3.2 1 73 6 -79 Si 5 2.8 8 35 12 -38 Si 10 3.2 11 73 8 79 Si 3 2.8 6 35 10 38 Si 5 2.8 9 38 14 -125 Si 4 2.8 12 38 6 -19 Si 3 2.8 7 38 16 125 Si 2 2.8 10 38 8 19 Si 9 2.8 12 37 18 -118 Si 8 2.8 4 37 14 123 Si 7 2.8 10 37 20 118 Si 6 2.8 2 37 16 -123 Sb 10 3.1 16 66 15 53 Sb 6 3.0 18 68 13 -35 Sb 12 3.1 14 66 13 -53 Sb 8 3.0 20 68 15 35 Sb 10 2.9 22 21 4 -6 Sb 3 2.9 11 35 16 -179 Sb 12 2.9 24 21 2 6 Sb 5 2.9 1 35 14 179 O 3 1.6 19 32 16 173 O 13 1.6 26 67 12 -109 O 14 1.6 12 20 31 -7 O 15 1.6 28 67 10 109 O 16 1.6 10 20 29 7 O 17 1.7 9 24 5 46 O 18 1.7 6 80 4 -85 O 19 1.7 7 24 33 -15 O 20 1.7 8 80 2 85 O 21 1.7 12 95 34 32 O 31 2.2 2 67 13 -23 O 23 1.7 10 95 36 -32 O 11 1.7 16 86 29 44 O 23 1.7 10 31 25 -1 O 1 1.7 43 48 14 91 O 21 1.7 12 31 27 1 O 2 1.6 20 32 31 4 O 29 2.2 45 47 4 83 O 4 1.6 18 32 29 -4 O 5 1.6 17 32 38 109 O 22 1.7 29 43 50 66 O 15 1.7 25 30 36 -87 O 8 1.7 14 32 35 110 O 13 1.7 27 30 34 87 O 5 1.5 14 26 52 -6 O 4 1.5 51 117 18 -8 O 3 1.5 16 26 33 6 O 2 1.5 49 117 20 8 O 17 1.6 52 119 38 132 O 12 1.6 18 23 48 -9 O 19 1.6 33 119 40 -132 O 10 1.6 20 23 46 9 O 9 1.5 21 26 42 49 O 8 1.5 22 26 53 153 O 7 1.5 23 26 44 -49 O 6 1.5 24 26 59 19 O 14 1.7 1 23 32 21 O 13 1.7 12 23 31 21 O 16 1.7 11 23 30 -21 O 15 1.7 10 23 29 -21 O 32 2.5 27 44 69 124 O 6 1.7 18 25 31 -14 O 30 2.5 25 44 71 -124 O 8 1.7 20 25 29 14 O 5 1.7 32 53 57 -105 O 24 1.7 31 43 43 -66 O 3 1.7 30 53 59 105 O 6 1.7 16 32 71 13
Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.26 8.28 14.37 90 90 90
Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 68 o o o 0 46 o o o 0 60 o + o 0 33 + o o 1 48 o o o 1 49 o + o 1 59 o o o 1 52 o + o 2 43 - o o 2 32 o o o 2 78 o o o 2 58 o o o 3 77 o - o 3 57 o o o 3 42 o - o 3 50 o o o 4 56 o o o 4 76 o o o 4 51 o o o 4 41 + o o 5 79 o o o 5 40 - o o 5 73 o o o 5 67 o o o 6 39 o o o 6 53 o + o 6 66 o o o 6 72 o o - 7 65 o o o 7 75 o o o 7 38 + o o 7 54 o o o 8 74 o o + 8 64 o o o 8 55 o - o 8 37 o o o 9 36 o o o 9 71 o o o 9 45 o o o 9 63 o o o 10 35 - o o 10 62 o - o 10 44 o o o 10 70 o o o 11 61 o o o 11 47 o o o 11 69 o o o 11 34 o o o 12 33 o o o 12 69 o o o 12 57 o + o 12 55 o o o 13 34 o o o 13 54 o o o 13 56 o o o 13 68 o o o 14 53 o o o 14 59 o - o 14 71 o o o 14 35 o o o 15 70 o o o 15 58 o o o 15 79 o o o 15 36 o o o 16 37 o o o 16 60 o o o 16 72 o - o 16 51 o o o 17 38 o o o 17 50 o o o 17 73 o o o 17 61 o o o 18 32 o o o 18 74 o + o 18 62 o o o 18 39 o o o 19 63 o o o 19 75 o o o 19 48 o o o 19 40 o o o 20 41 o o o 20 64 o o o 20 47 o o o 20 78 o o + 21 42 o - o 21 52 o o o 21 46 o - o 21 65 o o o 22 76 o o - 22 45 o o o 22 66 o o o 22 43 o o o 23 67 o o o 23 44 o + o 23 77 o o o 23 49 o + o 24 74 o o o 24 37 o o - 24 53 o o o 24 45 o o o 25 40 - o o 25 54 - o o 25 46 - o o 25 73 o o o 26 47 o o o 26 55 o o o 26 39 o o + 26 72 o o o 27 75 o o o 27 44 + o o 27 79 + o o 27 38 + o o 28 49 o o o 28 36 o o o 28 50 o o o 28 71 o o o 28 52 o o o 28 75 o o o 29 51 - o - 29 35 - o o 29 43 - o o 29 74 o o o 29 78 o o o 29 70 o o o 30 73 o o o 30 77 o o o 30 69 o o o 30 48 o o o 30 34 o o o 30 42 o o o 31 68 o o o 31 76 o o o 31 72 o o o 31 41 + o o 31 33 + o o 31 32 + o +
8.3 8.3 14.4 90 90 90 Be 0.85 0.93 0.76 Be 0.66 0.92 0.40 Be 0.16 0.58 0.10 Be 0.34 0.08 0.60 Be 0.84 0.42 0.90 Be 0.16 0.61 0.42 Be 0.66 0.89 0.08 Be 0.84 0.39 0.58 Be 0.34 0.11 0.92 Be 0.65 0.43 0.26 Be 0.15 0.07 0.24 Be 0.35 0.57 0.74 Si 0.23 0.93 0.76 Si 0.73 0.57 0.74 Si 0.77 0.07 0.24 Si 0.27 0.43 0.26 Si 0.72 0.11 0.92 Si 0.22 0.39 0.58 Si 0.28 0.89 0.08 Si 0.78 0.61 0.42 Si 0.21 0.43 0.91 Si 0.71 0.07 0.59 Si 0.79 0.57 0.09 Si 0.29 0.93 0.41 Sb 0.50 0.24 0.09 Sb 0.00 0.74 0.59 Sb 0.50 0.76 0.91 Sb 1.00 0.26 0.41 Sb 0.55 0.25 0.42 Sb 0.05 0.25 0.08 Sb 0.45 0.75 0.58 Sb 0.95 0.75 0.92 O 0.16 0.75 0.04 O 0.04 0.90 0.79 O 0.54 0.60 0.71 O 0.96 0.10 0.21 O 0.46 0.40 0.29 O 0.53 0.17 0.95 O 0.03 0.33 0.55 O 0.47 0.83 0.05 O 0.97 0.67 0.45 O 0.02 0.50 0.89 O 0.52 1.00 0.61 O 0.98 0.50 0.11 O 0.17 0.07 0.36 O 0.67 0.43 0.14 O 0.83 0.93 0.64 O 0.33 0.57 0.86 O 0.66 0.75 0.46 O 0.48 0.00 0.39 O 0.34 0.25 0.54 O 0.84 0.25 0.96 O 0.74 0.07 0.48 O 0.66 0.06 0.14 O 0.84 0.56 0.64 O 0.34 0.94 0.86 O 0.74 0.42 0.81 O 0.24 0.08 0.69 O 0.26 0.58 0.19 O 0.76 0.92 0.31 O 0.74 0.05 0.81 O 0.24 0.45 0.69 O 0.26 0.95 0.19 O 0.76 0.55 0.31 O 0.23 0.25 0.88 O 0.73 0.25 0.62 O 0.77 0.75 0.12 O 0.27 0.75 0.38 O 0.79 0.74 0.79 O 0.29 0.76 0.71 O 0.21 0.26 0.21 O 0.71 0.24 0.29 O 0.73 0.93 0.97 O 0.23 0.57 0.53 O 0.27 0.07 0.03 O 0.77 0.43 0.47 O 0.76 0.57 0.98 O 0.26 0.93 0.52 O 0.24 0.43 0.02 O 0.16 0.44 0.36
mb-mp-gap-000045
P2_1/c O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] O (4e) [Be]O[Si].[Sb] Be (4e) [O][Be][O].[O].[O] Be (4e) [O][Be][O].[O].[O] Be (4e) [O][Be][O].[O].[O] Sb (4e) [O][Sb]([O])[O].[O].[O].[O] Sb (4e) [O][Sb]([O])[O].[O].[O].[O] Si (4e) [O][Si]([O])([O])[O] Si (4e) [O][Si]([O])([O])[O] Si (4e) [O][Si]([O])([O])[O]
Mg12Si8
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si
data_Mg3Si2 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.82 _cell_length_b 7.3 _cell_length_c 6.87 _cell_angle_alpha 90.0 _cell_angle_beta 104.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural Mg3Si2 _chemical_formula_sum 'Mg12 Si8' _cell_volume 380.08 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 8 0.19 0.05 0.98 1.0 Mg Mg1 4 0.0 0.34 0.25 1.0 Si Si2 8 0.12 0.28 0.66 1.0
data_Mg3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.74 _cell_length_b 5.35 _cell_length_c 5.35 _cell_angle_alpha 93.88 _cell_angle_beta 79.58 _cell_angle_gamma 100.32 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Si2 _chemical_formula_sum 'Mg12 Si8' _cell_volume 380.08 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.01 0.36 0.24 1.0 Mg Mg1 1 0.99 0.64 0.76 1.0 Mg Mg2 1 0.13 0.16 0.66 1.0 Mg Mg3 1 0.87 0.84 0.34 1.0 Mg Mg4 1 0.74 0.74 0.86 1.0 Mg Mg5 1 0.26 0.26 0.14 1.0 Mg Mg6 1 0.51 0.36 0.24 1.0 Mg Mg7 1 0.49 0.64 0.76 1.0 Mg Mg8 1 0.63 0.16 0.66 1.0 Mg Mg9 1 0.37 0.84 0.34 1.0 Mg Mg10 1 0.24 0.74 0.86 1.0 Mg Mg11 1 0.76 0.26 0.14 1.0 Si Si12 1 0.17 0.66 0.4 1.0 Si Si13 1 0.83 0.34 0.6 1.0 Si Si14 1 0.08 0.9 0.16 1.0 Si Si15 1 0.92 0.1 0.84 1.0 Si Si16 1 0.67 0.66 0.4 1.0 Si Si17 1 0.33 0.34 0.6 1.0 Si Si18 1 0.58 0.9 0.16 1.0 Si Si19 1 0.42 0.1 0.84 1.0
Mg Mg 1 14.1 Mg 1 3.3 2 42 Mg 2 3.3 3 53 1 0 Mg 4 3.1 2 66 3 29 Mg 3 3.1 1 66 5 -40 Mg 6 3.5 5 22 3 -146 Mg 7 3.1 5 43 6 0 Mg 7 3.3 8 64 5 46 Mg 8 3.3 7 64 6 -46 Mg 10 3.1 3 46 8 -66 Mg 9 3.1 4 46 7 66 Si 1 2.7 11 23 10 -22 Si 2 2.7 12 23 9 22 Si 13 2.4 1 68 10 99 Si 14 2.4 2 68 9 -99 Si 7 2.7 5 23 4 -22 Si 8 2.7 6 23 3 22 Si 17 2.4 10 36 7 108 Si 18 2.4 9 36 8 -108
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si 13.74 5.35 5.35 93 79 100
Mg Mg Mg Mg Mg Mg Si Si Si Si 0 9 o + + 0 7 o o + 0 3 - o + 0 3 o o + 0 1 o + + 0 1 o o + 0 2 o + o 0 2 o o o 0 8 - o o 0 8 o o o 0 6 o o o 1 7 o o o 1 9 o o o 1 9 + o o 1 3 o o o 1 3 o - o 1 2 o o - 1 2 + o - 1 6 o o - 1 8 o - - 2 8 - o o 2 8 - - o 2 9 o o + 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o o o 2 5 o o o 2 5 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 3 7 o o o 3 7 + o o 3 9 + + o 3 9 + o o 3 8 o o - 4 6 o o o 4 6 o - o 4 5 + - o 4 5 o - o 4 8 o - o 4 7 o o o 4 9 + o o 5 8 - o o 5 6 o o o 5 9 o + o 5 7 o + o 5 7 o o o 6 8 o o o 7 9 o o o
13.7 5.3 5.3 93 79 100 Mg 0.01 0.36 0.24 Mg 0.99 0.64 0.76 Mg 0.13 0.16 0.66 Mg 0.87 0.84 0.34 Mg 0.74 0.74 0.86 Mg 0.26 0.26 0.14 Mg 0.51 0.36 0.24 Mg 0.49 0.64 0.76 Mg 0.63 0.16 0.66 Mg 0.37 0.84 0.34 Mg 0.24 0.74 0.86 Mg 0.76 0.26 0.14 Si 0.17 0.66 0.40 Si 0.83 0.34 0.60 Si 0.08 0.90 0.16 Si 0.92 0.10 0.84 Si 0.67 0.66 0.40 Si 0.33 0.34 0.60 Si 0.58 0.90 0.16 Si 0.42 0.10 0.84
mb-mp-gap-000065
C2/c Mg (4e) [Mg]1[Si]2[Mg][Si@]34[Mg][Si]5[Si]1[Mg][Si@@]([Mg]2)([Mg]4)[Mg][Si]([Mg]5)[Mg]3 Si (8f) [Mg][Mg][Si]12([Mg][Mg])([Mg][Mg]1)[Mg][Si]2[Mg] Mg (8f) [Mg][Si][Mg][Si]([Si]([Mg][Si][Mg])[Mg])[Mg][Si].[Mg]
Ce8Se16
Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
data_CeSe2 _symmetry_space_group_name_H-M I4_1 _cell_length_a 13.28 _cell_length_b 13.28 _cell_length_c 8.84 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 80 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce16 Se32' _cell_volume 1558.68 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x+1/2, z+1/4' 3 '-x+1/2, -y+1/2, z+1/2' 4 'y+1/2, -x, z+3/4' 5 'x+1/2, y+1/2, z+1/2' 6 '-y+1/2, x, z+3/4' 7 '-x, -y, z' 8 'y, -x+1/2, z+1/4' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 8 0.0 0.25 0.75 1.0 Ce Ce1 8 0.0 0.75 0.25 1.0 Se Se2 8 0.1 0.15 0.01 1.0 Se Se3 8 0.1 0.65 1.0 1.0 Se Se4 8 0.1 0.16 0.5 1.0 Se Se5 8 0.1 0.65 0.51 1.0
data_CeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84 _cell_length_b 10.38 _cell_length_c 10.38 _cell_angle_alpha 79.55 _cell_angle_beta 64.79 _cell_angle_gamma 64.79 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce8 Se16' _cell_volume 779.34 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.24 0.25 0.75 1.0 Ce Ce1 1 0.25 0.75 0.25 1.0 Ce Ce2 1 0.25 0.25 0.25 1.0 Ce Ce3 1 0.75 0.75 0.75 1.0 Ce Ce4 1 0.75 0.25 0.74 1.0 Ce Ce5 1 0.75 0.75 0.26 1.0 Ce Ce6 1 0.75 0.24 0.25 1.0 Ce Ce7 1 0.25 0.76 0.75 1.0 Se Se8 1 0.59 0.06 0.25 1.0 Se Se9 1 0.9 0.94 0.75 1.0 Se Se10 1 0.4 0.75 0.44 1.0 Se Se11 1 0.59 0.25 0.56 1.0 Se Se12 1 0.4 0.95 0.75 1.0 Se Se13 1 0.1 0.05 0.25 1.0 Se Se14 1 0.1 0.25 0.55 1.0 Se Se15 1 0.9 0.75 0.45 1.0 Se Se16 1 0.9 0.44 0.25 1.0 Se Se17 1 0.59 0.56 0.75 1.0 Se Se18 1 0.09 0.75 0.06 1.0 Se Se19 1 0.9 0.25 0.94 1.0 Se Se20 1 0.4 0.25 0.94 1.0 Se Se21 1 0.6 0.75 0.06 1.0 Se Se22 1 0.41 0.44 0.25 1.0 Se Se23 1 0.09 0.56 0.75 1.0
Ce Ce 1 6.6 Ce 2 5.1 1 51 Ce 1 8.1 2 66 3 150 Ce 1 4.4 4 35 2 127 Ce 2 4.4 4 35 5 -105 Ce 3 4.4 5 35 1 -179 Ce 4 4.4 6 64 2 -2 Se 7 2.8 3 39 1 90 Se 4 2.9 6 108 8 -136 Se 6 2.8 2 39 8 0 Se 5 2.8 1 39 7 0 Se 8 2.9 4 40 11 -91 Se 3 2.9 9 100 1 -106 Se 1 2.9 3 25 9 -137 Se 6 2.9 4 26 10 43 Se 7 2.9 6 25 12 -92 Se 4 2.9 8 40 5 0 Se 2 2.9 3 71 11 -178 Se 5 2.9 18 90 4 40 Se 1 2.9 5 39 12 180 Se 2 2.9 6 39 11 180 Se 3 2.9 7 39 2 1 Se 8 2.9 1 25 21 -138
Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 8.84 10.38 10.38 79 64 64
Ce Ce Se Se Se Se 0 5 + o - 0 5 o o - 0 4 + o o 0 4 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 2 - o o 1 5 o o o 1 3 o - o 1 3 - - o 1 4 o - o
8.8 10.4 10.4 79 64 64 Ce 0.24 0.25 0.75 Ce 0.25 0.75 0.25 Ce 0.25 0.25 0.25 Ce 0.75 0.75 0.75 Ce 0.75 0.25 0.74 Ce 0.75 0.75 0.26 Ce 0.75 0.24 0.25 Ce 0.25 0.76 0.75 Se 0.59 0.06 0.25 Se 0.90 0.94 0.75 Se 0.40 0.75 0.44 Se 0.59 0.25 0.56 Se 0.40 0.95 0.75 Se 0.10 0.05 0.25 Se 0.10 0.25 0.55 Se 0.90 0.75 0.45 Se 0.90 0.44 0.25 Se 0.59 0.56 0.75 Se 0.09 0.75 0.06 Se 0.90 0.25 0.94 Se 0.40 0.25 0.94 Se 0.60 0.75 0.06 Se 0.41 0.44 0.25 Se 0.09 0.56 0.75
mb-mp-gap-000070
I4_1 Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce]1[Se][Ce][Se]1.[Ce] Se (4b) [Ce][Se][Ce].[Ce] Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se] Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Sn4Zr4
Zr Zr Zr Zr Sn Sn Sn Sn
data_ZrSn _symmetry_space_group_name_H-M Pnma _cell_length_a 5.8 _cell_length_b 5.26 _cell_length_c 5.97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.42 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 4 0.1 0.25 0.88 1.0 Sn Sn1 4 0.11 0.25 0.38 1.0
data_ZrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.8 _cell_length_b 5.26 _cell_length_c 5.97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSn _chemical_formula_sum 'Zr4 Sn4' _cell_volume 182.42 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.1 0.25 0.88 1.0 Zr Zr1 1 0.6 0.25 0.62 1.0 Zr Zr2 1 0.4 0.75 0.38 1.0 Zr Zr3 1 0.9 0.75 0.12 1.0 Sn Sn4 1 0.11 0.25 0.38 1.0 Sn Sn5 1 0.61 0.25 0.12 1.0 Sn Sn6 1 0.39 0.75 0.88 1.0 Sn Sn7 1 0.89 0.75 0.62 1.0
Zr Zr 1 3.3 Zr 2 3.3 1 83 Zr 3 3.3 2 83 1 180 Sn 1 3.0 3 46 2 -90 Sn 2 3.0 4 46 5 49 Sn 3 3.0 1 46 2 -90 Sn 4 3.0 2 46 3 90
Zr Zr Zr Zr Sn Sn Sn Sn 5.8 5.26 5.97 90 90 90
Zr Zr Zr Zr Sn Sn Sn Sn 0 7 - - o 0 7 - o o 0 3 - - + 0 3 - o + 0 1 - o o 0 1 o o o 0 5 - o + 0 5 o o + 0 6 o - o 0 6 o o o 0 4 o o o 0 4 o o + 1 2 o - o 1 2 o o o 1 6 o - o 1 6 o o o 1 4 o o o 1 4 + o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o + o 2 6 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 7 - 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 7 o o - 3 7 o o o 3 6 o o - 3 6 + o - 3 4 + o o 3 4 + + o 4 7 - - o 4 7 - o o 4 5 - o o 4 5 o o o 5 6 o - - 5 6 o o - 6 7 - o o 6 7 o o o
5.8 5.3 6.0 90 90 90 Zr 0.10 0.25 0.88 Zr 0.60 0.25 0.62 Zr 0.40 0.75 0.38 Zr 0.90 0.75 0.12 Sn 0.11 0.25 0.38 Sn 0.61 0.25 0.12 Sn 0.39 0.75 0.88 Sn 0.89 0.75 0.62
mb-mp-gap-000072
Pnma Zr (4c) [Sn][Zr@@]12[Sn]3[Zr@]45[Sn][Zr@@]67[Sn]1[Zr]1893[Sn]2[Zr]1([Sn]4)([Sn@]568)[Sn]79 Sn (4c) [Zr]1234[Zr@]56[Sn@@]71[Zr@]18[Sn@@]96[Zr@]6%10[Sn@@]25[Zr]256[Sn@@]63[Zr]371[Zr@@]42[Sn@@]53[Zr]89%106
Mg6Sb6
Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb
data_MgSb _symmetry_space_group_name_H-M Cm _cell_length_a 11.46 _cell_length_b 3.27 _cell_length_c 8.31 _cell_angle_alpha 90.0 _cell_angle_beta 104.58 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 8 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg6 Sb6' _cell_volume 301.6 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'x, -y, z' 3 'x+1/2, y+1/2, z' 4 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 2 0.22 0.0 0.04 1.0 Mg Mg1 2 0.34 0.0 0.68 1.0 Mg Mg2 2 0.5 0.5 0.38 1.0 Sb Sb3 2 0.1 0.5 0.71 1.0 Sb Sb4 2 0.23 0.5 0.36 1.0 Sb Sb5 2 0.44 0.5 0.0 1.0
data_MgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46 _cell_length_b 3.27 _cell_length_c 8.31 _cell_angle_alpha 90.0 _cell_angle_beta 104.58 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb _chemical_formula_sum 'Mg6 Sb6' _cell_volume 301.6 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.34 0.0 0.68 1.0 Mg Mg1 1 0.5 0.5 0.38 1.0 Mg Mg2 1 0.22 0.0 0.04 1.0 Mg Mg3 1 0.84 0.5 0.68 1.0 Mg Mg4 1 1.0 0.0 0.38 1.0 Mg Mg5 1 0.72 0.5 0.04 1.0 Sb Sb6 1 0.94 0.0 0.0 1.0 Sb Sb7 1 0.1 0.5 0.71 1.0 Sb Sb8 1 0.23 0.5 0.36 1.0 Sb Sb9 1 0.44 0.5 0.0 1.0 Sb Sb10 1 0.6 0.0 0.71 1.0 Sb Sb11 1 0.73 0.0 0.36 1.0
Mg Mg 1 3.8 Mg 2 4.1 1 82 Mg 2 4.0 1 99 3 -153 Mg 4 3.8 2 99 1 128 Mg 5 4.1 2 46 4 -142 Sb 5 3.0 6 49 4 -178 Sb 1 3.2 2 112 3 -76 Sb 2 3.0 1 53 3 44 Sb 2 3.0 3 49 6 23 Sb 1 3.0 2 53 4 -17 Sb 5 3.0 4 53 6 -44
Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb 11.46 3.27 8.31 90 104 90
Mg Mg Mg Sb Sb Sb 0 5 + o o 0 5 o o o 0 4 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 0 + o o 0 3 + o - 0 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 - - o 1 1 + o o 1 4 o - o 1 4 - - o 2 4 + o + 2 4 o o + 2 3 + + o 2 3 + o o 2 3 o o o 2 5 + o o 2 5 o o o 2 2 + o o 3 3 + o o 4 4 + o o 4 5 o o o 5 5 + o o
11.5 3.3 8.3 90 104 90 Mg 0.34 0.00 0.68 Mg 0.50 0.50 0.38 Mg 0.22 0.00 0.04 Mg 0.84 0.50 0.68 Mg 1.00 0.00 0.38 Mg 0.72 0.50 0.04 Sb 0.94 0.00 0.00 Sb 0.10 0.50 0.71 Sb 0.23 0.50 0.36 Sb 0.44 0.50 0.00 Sb 0.60 0.00 0.71 Sb 0.73 0.00 0.36
mb-mp-gap-000075
Cm Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg] Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg] Sb (2a) [Mg][Sb][Mg][Sb]([Mg][Sb][Mg])[Mg].[Mg] Mg (2a) [Sb][Mg][Sb].[Sb][Mg][Sb].[Sb][Mg][Sb] Mg (2a) [Sb][Mg][Sb]1[Mg][Sb]([Mg]1)[Mg][Sb].[Sb].[Sb].[Sb] Mg (2a) [Sb][Mg][Sb][Mg][Sb][Mg][Sb][Mg][Sb].[Sb].[Sb]
Ca4S44Sn20
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
data_CaSn5S11 _symmetry_space_group_name_H-M P2_1/c _cell_length_a 9.79 _cell_length_b 17.3 _cell_length_c 12.98 _cell_angle_alpha 90.0 _cell_angle_beta 130.79 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 14 _chemical_formula_structural CaSn5S11 _chemical_formula_sum 'Ca4 Sn20 S44' _cell_volume 1665.03 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y+1/2, -z+1/2' 4 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 4 0.12 0.57 0.78 1.0 Sn Sn1 4 0.03 0.17 0.17 1.0 Sn Sn2 4 0.23 0.67 0.2 1.0 Sn Sn3 4 0.28 0.17 0.56 1.0 Sn Sn4 4 0.48 0.67 0.58 1.0 Sn Sn5 4 0.49 0.01 0.26 1.0 S S6 4 0.01 0.24 0.99 1.0 S S7 4 0.03 0.09 0.35 1.0 S S8 4 0.18 0.05 0.16 1.0 S S9 4 0.23 0.75 0.86 1.0 S S10 4 0.24 0.58 0.51 1.0 S S11 4 0.24 0.24 0.87 1.0 S S12 4 0.25 0.59 0.04 1.0 S S13 4 0.28 0.08 0.72 1.0 S S14 4 0.48 0.58 0.91 1.0 S S15 4 0.48 0.59 0.4 1.0 S S16 4 0.49 0.24 0.26 1.0
data_CaSn5S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79 _cell_length_b 9.91 _cell_length_c 17.3 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 97.64 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn5S11 _chemical_formula_sum 'Ca4 Sn20 S44' _cell_volume 1665.03 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.66 0.78 0.43 1.0 Ca Ca1 1 0.16 0.28 0.07 1.0 Ca Ca2 1 0.34 0.22 0.57 1.0 Ca Ca3 1 0.84 0.72 0.93 1.0 Sn Sn4 1 0.47 0.7 0.17 1.0 Sn Sn5 1 0.97 0.2 0.33 1.0 Sn Sn6 1 0.53 0.3 0.83 1.0 Sn Sn7 1 0.03 0.8 0.67 1.0 Sn Sn8 1 0.86 0.83 0.17 1.0 Sn Sn9 1 0.36 0.33 0.33 1.0 Sn Sn10 1 0.14 0.17 0.83 1.0 Sn Sn11 1 0.64 0.67 0.67 1.0 Sn Sn12 1 0.6 0.08 0.17 1.0 Sn Sn13 1 0.1 0.58 0.33 1.0 Sn Sn14 1 0.4 0.92 0.83 1.0 Sn Sn15 1 0.9 0.42 0.67 1.0 Sn Sn16 1 0.73 0.44 0.17 1.0 Sn Sn17 1 0.23 0.94 0.33 1.0 Sn Sn18 1 0.27 0.56 0.83 1.0 Sn Sn19 1 0.77 0.06 0.67 1.0 Sn Sn20 1 0.27 0.76 0.51 1.0 Sn Sn21 1 0.77 0.26 0.99 1.0 Sn Sn22 1 0.73 0.24 0.49 1.0 Sn Sn23 1 0.23 0.74 0.01 1.0 S S24 1 0.53 0.51 0.26 1.0 S S25 1 0.03 0.01 0.24 1.0 S S26 1 0.47 0.49 0.74 1.0 S S27 1 0.97 0.99 0.76 1.0 S S28 1 0.87 0.63 0.26 1.0 S S29 1 0.37 0.13 0.24 1.0 S S30 1 0.13 0.37 0.74 1.0 S S31 1 0.63 0.87 0.76 1.0 S S32 1 0.23 0.74 0.24 1.0 S S33 1 0.73 0.24 0.26 1.0 S S34 1 0.77 0.26 0.76 1.0 S S35 1 0.27 0.76 0.74 1.0 S S36 1 0.64 0.86 0.25 1.0 S S37 1 0.14 0.36 0.25 1.0 S S38 1 0.36 0.14 0.75 1.0 S S39 1 0.86 0.64 0.75 1.0 S S40 1 0.56 0.28 0.08 1.0 S S41 1 0.06 0.78 0.42 1.0 S S42 1 0.44 0.72 0.92 1.0 S S43 1 0.94 0.22 0.58 1.0 S S44 1 0.3 0.54 0.09 1.0 S S45 1 0.8 0.04 0.41 1.0 S S46 1 0.7 0.46 0.91 1.0 S S47 1 0.2 0.96 0.59 1.0 S S48 1 0.92 0.41 0.08 1.0 S S49 1 0.42 0.91 0.42 1.0 S S50 1 0.08 0.59 0.92 1.0 S S51 1 0.58 0.09 0.58 1.0 S S52 1 0.77 0.01 0.08 1.0 S S53 1 0.27 0.51 0.42 1.0 S S54 1 0.23 0.99 0.92 1.0 S S55 1 0.73 0.49 0.58 1.0 S S56 1 0.41 0.9 0.09 1.0 S S57 1 0.91 0.4 0.41 1.0 S S58 1 0.59 0.1 0.91 1.0 S S59 1 0.09 0.6 0.59 1.0 S S60 1 0.68 0.65 0.09 1.0 S S61 1 0.18 0.15 0.41 1.0 S S62 1 0.32 0.35 0.91 1.0 S S63 1 0.82 0.85 0.59 1.0 S S64 1 0.02 0.84 0.05 1.0 S S65 1 0.52 0.34 0.45 1.0 S S66 1 0.98 0.16 0.95 1.0 S S67 1 0.48 0.66 0.55 1.0
Ca Ca 1 8.9 Ca 1 6.5 2 68 Ca 1 8.9 3 69 2 180 Sn 1 4.9 2 27 3 -173 Sn 1 7.0 3 67 5 -79 Sn 3 4.9 4 27 1 173 Sn 3 7.0 1 67 7 79 Sn 5 3.9 1 67 6 -71 Sn 3 4.3 5 20 2 18 Sn 7 3.9 3 67 8 71 Sn 1 4.3 7 20 4 -18 Sn 6 4.6 10 47 2 -23 Sn 10 3.8 5 65 2 -86 Sn 8 4.6 12 47 4 23 Sn 12 3.8 7 65 4 86 Sn 13 3.7 5 32 9 1 Sn 14 3.7 5 66 1 68 Sn 15 3.7 7 32 11 -1 Sn 16 3.7 7 66 3 -68 Sn 8 3.6 18 31 14 66 Sn 7 3.6 4 62 16 102 Sn 6 3.6 20 31 16 -66 Sn 5 3.6 2 62 14 -102 S 5 2.6 10 27 17 -34 S 2 3.9 10 60 13 92 S 7 2.6 12 27 19 34 S 4 3.9 12 60 15 -92 S 9 2.6 17 43 25 80 S 10 2.6 13 28 26 3 S 11 2.6 19 43 27 -80 S 12 2.6 15 28 28 -3 S 14 2.5 18 44 5 -24 S 13 2.5 17 44 6 24 S 16 2.5 20 44 7 24 S 15 2.5 19 44 8 -24 S 5 2.6 9 44 1 34 S 14 2.6 10 45 2 19 S 7 2.6 11 44 3 -34 S 16 2.6 12 45 4 -19 S 13 2.6 17 45 30 81 S 14 2.6 18 45 21 53 S 15 2.6 19 45 32 -81 S 16 2.6 20 45 23 -53 S 24 2.5 5 44 2 -4 S 23 2.5 6 44 34 93 S 22 2.5 7 44 4 4 S 21 2.5 8 44 36 -93 S 17 2.5 41 89 29 -140 S 21 2.5 18 43 1 23 S 19 2.5 43 89 31 140 S 23 2.5 20 43 3 -23 S 13 2.5 41 90 34 -105 S 14 2.5 10 44 21 -13 S 15 2.5 43 90 36 105 S 16 2.5 12 44 23 13 S 5 2.5 24 46 33 -90 S 6 2.5 23 46 34 90 S 7 2.5 22 46 35 90 S 8 2.5 21 46 36 -90 S 17 2.6 5 43 9 -51 S 10 2.6 3 49 30 57 S 19 2.6 7 43 11 51 S 12 2.6 1 49 32 -57 S 24 2.5 57 98 33 64 S 23 2.5 10 21 3 -48 S 22 2.5 59 98 35 -64 S 21 2.5 12 21 1 48
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 9.79 9.91 17.3 90 90 97
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 67 o o o 0 49 o o o 0 36 o o o 0 45 o + o 0 63 o o o 1 66 - o - 1 37 o o o 1 48 - o o 1 62 o o - 1 44 o o o 2 61 o o o 2 47 o - o 2 51 o o o 2 38 o o o 2 65 o o o 3 46 o o o 3 60 o o + 3 50 + o o 3 39 o o o 3 64 + o + 4 44 o o o 4 56 o o o 4 32 o o o 4 60 o o o 4 24 o o o 4 36 o o o 5 45 o o o 5 33 o o o 5 57 o o o 5 25 + o o 5 61 + o o 5 37 + o o 6 38 o o o 6 26 o o o 6 62 o o o 6 34 o o o 6 58 o o o 6 46 o o o 7 39 - o o 7 63 - o o 7 27 - o o 7 59 o o o 7 35 o o o 7 47 o o o 8 60 o o o 8 52 o + o 8 36 o o o 8 28 o o o 8 64 + o o 8 25 + + o 9 61 o o o 9 37 o o o 9 53 o o o 9 29 o o o 9 24 o o o 9 65 o o o 10 27 - - o 10 66 - o o 10 30 o o o 10 38 o o o 10 54 o - o 10 62 o o o 11 67 o o o 11 26 o o o 11 31 o o o 11 55 o o o 11 39 o o o 11 63 o o o 12 56 o - o 12 40 o o o 12 29 o o o 12 52 o o o 12 36 o - o 12 33 o o o 13 57 - o o 13 28 - o o 13 41 o o o 13 37 o o o 13 53 o o o 13 32 o o o 14 35 o o o 14 38 o + o 14 54 o o o 14 31 o o o 14 42 o o o 14 58 o + o 15 34 o o o 15 55 o o o 15 39 o o o 15 43 o o o 15 30 + o o 15 59 + o o 16 40 o o o 16 60 o o o 16 24 o o o 16 48 o o o 16 33 o o o 16 28 o o o 17 41 o o o 17 25 o + o 17 61 o + o 17 32 o o o 17 49 o o o 17 29 o + o 18 30 o o o 18 35 o o o 18 50 o o o 18 26 o o o 18 62 o o o 18 42 o o o 19 31 o - o 19 51 o o o 19 34 o o o 19 63 o - o 19 27 o - o 19 43 o o o 20 59 o o o 20 41 o o o 20 47 o o o 20 53 o o o 20 67 o o o 20 49 o o o 21 58 o o o 21 46 o o o 21 40 o o + 21 66 o o o 21 52 o o + 21 48 o o + 22 51 o o o 22 65 o o o 22 55 o o o 22 45 o o o 22 43 o o o 22 57 o o o 23 50 o o - 23 54 o o - 23 64 o o o 23 42 o o - 23 44 o o o 23 56 o o o
9.8 9.9 17.3 90 90 97 Ca 0.66 0.78 0.43 Ca 0.16 0.28 0.07 Ca 0.34 0.22 0.57 Ca 0.84 0.72 0.93 Sn 0.47 0.70 0.17 Sn 0.97 0.20 0.33 Sn 0.53 0.30 0.83 Sn 0.03 0.80 0.67 Sn 0.86 0.83 0.17 Sn 0.36 0.33 0.33 Sn 0.14 0.17 0.83 Sn 0.64 0.67 0.67 Sn 0.60 0.08 0.17 Sn 0.10 0.58 0.33 Sn 0.40 0.92 0.83 Sn 0.90 0.42 0.67 Sn 0.73 0.44 0.17 Sn 0.23 0.94 0.33 Sn 0.27 0.56 0.83 Sn 0.77 0.06 0.67 Sn 0.27 0.76 0.51 Sn 0.77 0.26 0.99 Sn 0.73 0.24 0.49 Sn 0.23 0.74 0.01 S 0.53 0.51 0.26 S 0.03 0.01 0.24 S 0.47 0.49 0.74 S 0.97 0.99 0.76 S 0.87 0.63 0.26 S 0.37 0.13 0.24 S 0.13 0.37 0.74 S 0.63 0.87 0.76 S 0.23 0.74 0.24 S 0.73 0.24 0.26 S 0.77 0.26 0.76 S 0.27 0.76 0.74 S 0.64 0.86 0.25 S 0.14 0.36 0.25 S 0.36 0.14 0.75 S 0.86 0.64 0.75 S 0.56 0.28 0.08 S 0.06 0.78 0.42 S 0.44 0.72 0.92 S 0.94 0.22 0.58 S 0.30 0.54 0.09 S 0.80 0.04 0.41 S 0.70 0.46 0.91 S 0.20 0.96 0.59 S 0.92 0.41 0.08 S 0.42 0.91 0.42 S 0.08 0.59 0.92 S 0.58 0.09 0.58 S 0.77 0.01 0.08 S 0.27 0.51 0.42 S 0.23 0.99 0.92 S 0.73 0.49 0.58 S 0.41 0.90 0.09 S 0.91 0.40 0.41 S 0.59 0.10 0.91 S 0.09 0.60 0.59 S 0.68 0.65 0.09 S 0.18 0.15 0.41 S 0.32 0.35 0.91 S 0.82 0.85 0.59 S 0.02 0.84 0.05 S 0.52 0.34 0.45 S 0.98 0.16 0.95 S 0.48 0.66 0.55
mb-mp-gap-000084
P2_1/c S (4e) [Ca][S]([Sn])[Sn] S (4e) [S][Ca]S([Sn][S])([Sn])[Sn] Ca (4e) [S][Ca][S].[S].[S].[S].[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] Sn (4e) [S][Sn]([S])([S])[S].[S].[S] S (4e) [S][Sn]S[Sn].[S][Sn] S (4e) [S][Sn][S@@]([Sn])[Ca].[S] S (4e) [S][Sn][S@]([Sn])[Ca] S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S] S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S] S (4e) [S][Sn][S]([Sn][S])[Sn] S (4e) [S][Sn][S]([Sn][S])[Sn] S (4e) [S][Sn][S]([Sn][S])[Sn].[S][Ca][S] S (4e) [Sn][S]([Sn]([S])[S])[Sn]
B6Co3Sm4
Sm Sm Sm Sm Co Co Co B B B B B B
data_Sm4(CoB2)3 _symmetry_space_group_name_H-M R-3m _cell_length_a 5.35 _cell_length_b 5.35 _cell_length_c 22.64 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 166 _chemical_formula_structural Sm4(CoB2)3 _chemical_formula_sum 'Sm12 Co9 B18' _cell_volume 560.6 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z' 8 '-y, -x, z' 9 'x-y, -y, -z' 10 '-x+y, y, z' 11 '-x, -x+y, -z' 12 'x, x-y, z' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+1/3' 20 '-y+2/3, -x+1/3, z+1/3' 21 'x-y+2/3, -y+1/3, -z+1/3' 22 '-x+y+2/3, y+1/3, z+1/3' 23 '-x+2/3, -x+y+1/3, -z+1/3' 24 'x+2/3, x-y+1/3, z+1/3' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+2/3' 32 '-y+1/3, -x+2/3, z+2/3' 33 'x-y+1/3, -y+2/3, -z+2/3' 34 '-x+y+1/3, y+2/3, z+2/3' 35 '-x+1/3, -x+y+2/3, -z+2/3' 36 'x+1/3, x-y+2/3, z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 6 0.0 0.0 0.26 1.0 Sm Sm1 6 0.0 0.0 0.41 1.0 Co Co2 6 0.0 0.0 0.11 1.0 Co Co3 3 0.0 0.0 0.0 1.0 B B4 18 0.0 0.33 0.5 1.0
data_Sm4(CoB2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35 _cell_length_b 5.35 _cell_length_c 8.15 _cell_angle_alpha 70.86 _cell_angle_beta 70.86 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm4(CoB2)3 _chemical_formula_sum 'Sm4 Co3 B6' _cell_volume 186.87 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.26 0.26 0.23 1.0 Sm Sm1 1 0.74 0.74 0.77 1.0 Sm Sm2 1 0.41 0.41 0.77 1.0 Sm Sm3 1 0.59 0.59 0.23 1.0 Co Co4 1 0.0 0.0 0.0 1.0 Co Co5 1 0.11 0.11 0.66 1.0 Co Co6 1 0.89 0.89 0.34 1.0 B B7 1 0.17 0.83 0.5 1.0 B B8 1 0.83 0.5 0.5 1.0 B B9 1 0.5 0.17 0.5 1.0 B B10 1 0.17 0.5 0.5 1.0 B B11 1 0.5 0.83 0.5 1.0 B B12 1 0.83 0.17 0.5 1.0
Sm Sm 1 7.4 Sm 2 3.1 1 33 Sm 1 3.1 3 52 2 0 Co 1 3.5 4 151 3 180 Co 1 3.2 3 37 4 180 Co 2 3.2 4 37 3 -180 B 4 2.7 3 41 6 90 B 7 2.1 4 56 3 30 B 6 2.1 3 56 4 30 B 10 1.8 8 30 6 33 B 9 1.8 8 30 7 33 B 10 1.8 9 30 3 -114
Sm Sm Sm Sm Co Co Co B B B B B B 5.35 5.35 8.15 70 70 60
Sm Sm Sm Sm Co Co Co B B B B B B 0 6 - - o 0 6 - o o 0 6 o - o 0 5 o o o 0 7 o - o 0 12 - o o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 9 o o o 0 11 o - o 0 10 o o o 1 8 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 9 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 11 o o o 1 10 + o o 1 7 + o o 1 12 o + o 1 6 o o o 2 9 o o o 2 5 o o o 2 5 + o o 2 5 o + o 2 10 o o o 2 7 o o o 2 12 o o o 2 11 o o o 2 8 o o o 3 10 o o o 3 9 o o o 3 6 o - o 3 6 - o o 3 6 o o o 3 7 o o o 3 12 o o o 3 8 o o o 3 11 o o o 4 6 - - o 4 5 o o - 5 7 o - o 5 12 - o o 5 8 - o o 5 11 o - o 5 10 o o o 5 9 o o o 6 11 o o o 6 8 o o o 6 9 o + o 6 10 + o o 6 7 + o o 6 12 o + o 7 10 o o o 7 12 - + o 7 11 o o o 8 12 o o o 8 11 o o o 8 10 + o o 9 11 o - o 9 10 o o o 9 12 o o o
5.3 5.3 8.2 70 70 59 Sm 0.26 0.26 0.23 Sm 0.74 0.74 0.77 Sm 0.41 0.41 0.77 Sm 0.59 0.59 0.23 Co 0.00 0.00 0.00 Co 0.11 0.11 0.66 Co 0.89 0.89 0.34 B 0.17 0.83 0.50 B 0.83 0.50 0.50 B 0.50 0.17 0.50 B 0.17 0.50 0.50 B 0.50 0.83 0.50 B 0.83 0.17 0.50
mb-mp-gap-000086
R-3m Co (1a) [Co]1[Co]2345[Sm@]67[Sm@@]84[Sm@@]49[Co]%10%11%121[Sm@@]1%13[Sm@@]3([Sm@]32[Sm@]56[Sm]([Sm@]%1013)[Sm@]74%11)[Sm]8[Sm@]9%12%13 Co (2c) B12B3[Co]4562B1B5B6B34.[Co] Sm (2c) [Sm][B@]12B3[Co]4B3[B@]3([B@]5([B@@]2([Co]1[Co][Sm]([Co]4)[Co][Co]35)[Sm])[Sm])[Sm] Sm (2c) [Sm][B@]12B3[Co]4[B@]53[Sm][B@]32[Co]1[Co][Sm]([Co]4)[Co][Co]1[B@]3([B@]51[Sm])[Sm] B (6g) [B]1[Co]B2[B@@]31[B][Co]23
Fe2O10S2
Fe Fe S S O O O O O O O O O O
data_FeSO5 _symmetry_space_group_name_H-M C2/c _cell_length_a 7.38 _cell_length_b 7.36 _cell_length_c 7.11 _cell_angle_alpha 90.0 _cell_angle_beta 118.26 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural FeSO5 _chemical_formula_sum 'Fe4 S4 O20' _cell_volume 339.95 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 4 0.0 0.0 0.0 1.0 S S1 4 0.0 0.38 0.75 1.0 O O2 8 0.0 0.26 0.58 1.0 O O3 8 0.18 0.5 0.84 1.0 O O4 4 0.0 0.07 0.25 1.0
data_FeSO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21 _cell_length_b 5.21 _cell_length_c 7.27 _cell_angle_alpha 109.06 _cell_angle_beta 112.92 _cell_angle_gamma 90.09 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSO5 _chemical_formula_sum 'Fe2 S2 O10' _cell_volume 169.98 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.5 0.0 0.5 1.0 Fe Fe1 1 0.0 0.0 0.0 1.0 S S2 1 0.87 0.62 0.25 1.0 S S3 1 0.13 0.38 0.75 1.0 O O4 1 0.66 0.68 0.34 1.0 O O5 1 0.84 0.32 0.16 1.0 O O6 1 0.34 0.32 0.66 1.0 O O7 1 0.16 0.68 0.84 1.0 O O8 1 0.84 0.26 0.58 1.0 O O9 1 0.18 0.26 0.92 1.0 O O10 1 0.16 0.74 0.42 1.0 O O11 1 0.82 0.74 0.08 1.0 O O12 1 0.32 0.07 0.25 1.0 O O13 1 0.68 0.93 0.75 1.0
Fe Fe 1 3.6 S 2 4.9 1 69 S 1 3.4 2 91 3 105 O 3 1.5 1 55 2 75 O 3 1.5 5 106 2 -26 O 4 1.5 1 22 2 -90 O 4 1.5 7 106 1 180 O 1 2.0 7 90 5 42 O 4 1.5 8 110 7 119 O 5 2.9 7 48 8 -38 O 3 1.5 6 110 5 -119 O 2 1.9 1 17 9 0 O 11 2.7 5 60 7 67
Fe Fe S S O O O O O O O O O O 5.21 5.21 7.27 109 112 90
Fe Fe S S O O O O O O O O O O 0 10 o - o 0 12 o o o 0 6 o o o 0 4 o - o 0 13 o - o 0 8 o o o 1 13 - - - 1 11 - - o 1 5 - o o 1 7 o - - 1 9 o o - 1 12 o o o 2 11 o o o 2 4 o o o 2 5 o o o 2 10 + o o 3 8 - o o 3 7 o o o 3 6 o o o 3 9 o o o
5.2 5.2 7.3 109 112 90 Fe 0.50 0.00 0.50 Fe 0.00 0.00 0.00 S 0.87 0.62 0.25 S 0.13 0.38 0.75 O 0.66 0.68 0.34 O 0.84 0.32 0.16 O 0.34 0.32 0.66 O 0.16 0.68 0.84 O 0.84 0.26 0.58 O 0.18 0.26 0.92 O 0.16 0.74 0.42 O 0.82 0.74 0.08 O 0.32 0.07 0.25 O 0.68 0.93 0.75
mb-mp-gap-000088
C2/c Fe (2a) [O][Fe]([O])([O])([O])([O])[O] O (2e) [Fe]O[Fe] S (2e) [O]S(=O)(=O)[O] O (4f) O=S O (4f) [S]O[Fe]
CoLi5Mn2O8
Li Li Li Li Li Mn Mn Co O O O O O O O O
data_Li5Mn2CoO8 _symmetry_space_group_name_H-M P2/m _cell_length_a 5.23 _cell_length_b 2.89 _cell_length_c 9.69 _cell_angle_alpha 90.0 _cell_angle_beta 99.18 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 10 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_volume 144.66 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 2 0.24 0.0 0.74 1.0 Li Li1 2 0.26 0.5 0.26 1.0 Li Li2 1 0.5 0.0 0.5 1.0 Mn Mn3 1 0.0 0.0 0.0 1.0 Mn Mn4 1 0.5 0.5 0.0 1.0 Co Co5 1 0.0 0.5 0.5 1.0 O O6 2 0.1 0.5 0.88 1.0 O O7 2 0.11 0.0 0.39 1.0 O O8 2 0.32 0.5 0.61 1.0 O O9 2 0.4 0.0 0.12 1.0
data_Li5Mn2CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89 _cell_length_b 5.23 _cell_length_c 9.69 _cell_angle_alpha 99.18 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn2CoO8 _chemical_formula_sum 'Li5 Mn2 Co1 O8' _cell_volume 144.66 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.5 0.26 0.26 1.0 Li Li1 1 0.5 0.74 0.74 1.0 Li Li2 1 0.0 0.76 0.26 1.0 Li Li3 1 0.0 0.24 0.74 1.0 Li Li4 1 0.0 0.5 0.5 1.0 Mn Mn5 1 0.0 0.0 0.0 1.0 Mn Mn6 1 0.5 0.5 0.0 1.0 Co Co7 1 0.5 0.0 0.5 1.0 O O8 1 0.5 0.9 0.12 1.0 O O9 1 0.5 0.32 0.61 1.0 O O10 1 0.0 0.4 0.12 1.0 O O11 1 0.0 0.89 0.61 1.0 O O12 1 0.5 0.68 0.39 1.0 O O13 1 0.5 0.1 0.88 1.0 O O14 1 0.0 0.11 0.39 1.0 O O15 1 0.0 0.6 0.88 1.0
Li Li 1 4.9 Li 1 3.0 2 71 Li 2 3.0 1 71 3 118 Li 2 2.8 1 31 3 59 Mn 1 3.0 3 93 5 125 Mn 6 3.0 1 60 3 54 Co 4 2.8 1 32 5 -180 O 7 2.2 3 47 1 -131 O 8 1.8 4 45 5 54 O 7 2.0 3 44 1 58 O 2 2.1 5 48 10 177 O 3 2.0 5 47 1 -66 O 4 2.2 10 93 8 89 O 8 1.9 1 48 5 57 O 4 2.1 2 47 14 82
Li Li Li Li Li Mn Mn Co O O O O O O O O 2.89 5.23 9.69 99 90 90
Li Li Li Li Li Mn Mn Co O O O O O O O O 0 14 o o o 0 14 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 12 o o o 1 15 o o o 1 15 + o o 1 11 o o o 1 11 + o o 1 9 o o o 1 13 o + o 2 12 - o o 2 12 o o o 2 8 - o o 2 8 o o o 2 10 o o o 2 14 o + o 3 13 - o o 3 13 o o o 3 9 - o o 3 9 o o o 3 11 o - o 3 15 o o o 4 9 - o o 4 9 o o o 4 12 - o o 4 12 o o o 4 14 o o o 4 11 o o o 5 8 - - o 5 8 o - o 5 13 - o - 5 13 o o - 5 15 o - - 5 10 o o o 6 10 o o o 6 10 + o o 6 15 o o - 6 15 + o - 6 13 o o - 6 8 o o o 7 11 o - o 7 11 + - o 7 14 o o o 7 14 + o o 7 12 o - o 7 9 o o o
2.9 5.2 9.7 99 90 90 Li 0.50 0.26 0.26 Li 0.50 0.74 0.74 Li 0.00 0.76 0.26 Li 0.00 0.24 0.74 Li 0.00 0.50 0.50 Mn 0.00 0.00 0.00 Mn 0.50 0.50 0.00 Co 0.50 0.00 0.50 O 0.50 0.90 0.12 O 0.50 0.32 0.61 O 0.00 0.40 0.12 O 0.00 0.89 0.61 O 0.50 0.68 0.39 O 0.50 0.10 0.88 O 0.00 0.11 0.39 O 0.00 0.60 0.88
mb-mp-gap-000103
P2/m Mn (1a) [O][Mn]([O])([O])([O])([O])[O] Mn (1e) [O][Mn]([O])([O])([O])([O])[O] Co (1f) [O][Co]([O])([O])([O])([O])[O] Li (1g) [Li][O].[O].[O].[O].[O].[O] O (2m) [Li][Co]O[Co].[Li][Li].[Li] Li (2m) [Li][O].[O].[O].[O].[O].[O] O (2m) [Mn][Mn]O[Mn].[Li][Li].[Li] O (2n) [Li][Co]O[Li].[Li][Li].[Li] Li (2n) [Li][O].[O].[O].[O].[O].[O] O (2n) [Mn][Mn]O[Mn].[Li][Li].[Li]
Cu3PbScSe4
Sc Cu Cu Cu Pb Se Se Se Se
data_ScCu3PbSe4 _symmetry_space_group_name_H-M P-43m _cell_length_a 6.14 _cell_length_b 6.14 _cell_length_c 6.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 215 _chemical_formula_structural ScCu3PbSe4 _chemical_formula_sum 'Sc1 Cu3 Pb1 Se4' _cell_volume 231.53 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'y, -x, -z' 3 '-x, -y, z' 4 '-y, x, -z' 5 'x, -y, -z' 6 'y, x, z' 7 '-x, y, -z' 8 '-y, -x, z' 9 'z, x, y' 10 '-z, y, -x' 11 'z, -x, -y' 12 '-z, -y, x' 13 '-z, x, -y' 14 'z, y, x' 15 '-z, -x, y' 16 'z, -y, -x' 17 'y, z, x' 18 '-x, -z, y' 19 '-y, z, -x' 20 'x, -z, -y' 21 '-y, -z, x' 22 'x, z, y' 23 'y, -z, -x' 24 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.0 0.0 0.0 1.0 Cu Cu1 3 0.0 0.0 0.5 1.0 Pb Pb2 1 0.5 0.5 0.5 1.0 Se Se3 4 0.23 0.23 0.23 1.0
data_ScCu3PbSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14 _cell_length_b 6.14 _cell_length_c 6.14 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu3PbSe4 _chemical_formula_sum 'Sc1 Cu3 Pb1 Se4' _cell_volume 231.53 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.0 0.0 0.0 1.0 Cu Cu1 1 0.0 0.5 0.0 1.0 Cu Cu2 1 0.0 0.0 0.5 1.0 Cu Cu3 1 0.5 0.0 0.0 1.0 Pb Pb4 1 0.5 0.5 0.5 1.0 Se Se5 1 0.23 0.23 0.23 1.0 Se Se6 1 0.77 0.77 0.23 1.0 Se Se7 1 0.23 0.77 0.77 1.0 Se Se8 1 0.77 0.23 0.77 1.0
Sc Cu 1 3.1 Cu 1 3.1 2 90 Cu 1 3.1 2 90 3 -90 Pb 2 4.3 3 60 4 -71 Se 1 2.5 2 55 3 -45 Se 5 2.8 6 109 2 -60 Se 5 2.8 6 109 7 120 Se 5 2.8 6 109 7 -120
Sc Cu Cu Cu Pb Se Se Se Se 6.14 6.14 6.14 90 90 90
Sc Cu Cu Cu Pb Se Se Se Se 0 6 - - o 0 8 - o - 0 7 o - - 0 5 o o o 0 1 o o o 0 1 o - o 0 2 o o o 0 2 o o - 0 3 o o o 0 3 - o o 1 8 - o - 1 6 - o o 1 5 o o o 1 7 o o - 2 6 - - o 2 8 - o o 2 7 o - o 2 5 o o o 3 7 o - - 3 5 o o o 3 6 o - o 3 8 o o - 4 5 o o o 4 7 o o o 4 8 o o o 4 6 o o o
6.1 6.1 6.1 90 90 90 Sc 0.00 0.00 0.00 Cu 0.00 0.50 0.00 Cu 0.00 0.00 0.50 Cu 0.50 0.00 0.00 Pb 0.50 0.50 0.50 Se 0.23 0.23 0.23 Se 0.77 0.77 0.23 Se 0.23 0.77 0.77 Se 0.77 0.23 0.77
mb-mp-gap-000105
P-43m Sc (1a) [Cu][Se][Sc]12([Cu])([Se][Cu][Se]1)[Cu][Se]2.[Cu].[Cu] Pb (1b) [Se][Pb]([Se])([Se])[Se] Cu (3d) [Se]1[Sc]2[Cu]341([Se]2)[Se][Sc]4[Se]3 Se (4e) [Cu][Sc]1([Cu])[Se][Cu]1.[Pb]
Mo4Na4O20Zn4
Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O
data_NaZnMoO5 _symmetry_space_group_name_H-M Pna2_1 _cell_length_a 7.98 _cell_length_b 9.37 _cell_length_c 6.2 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 33 _chemical_formula_structural NaZnMoO5 _chemical_formula_sum 'Na4 Zn4 Mo4 O20' _cell_volume 463.56 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 '-x+1/2, y+1/2, z+1/2' 4 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 4 0.14 0.82 0.16 1.0 Zn Zn1 4 0.01 0.5 0.4 1.0 Mo Mo2 4 0.12 0.17 0.15 1.0 O O3 4 0.05 0.95 0.66 1.0 O O4 4 0.11 0.28 0.91 1.0 O O5 4 0.11 0.29 0.39 1.0 O O6 4 0.12 0.57 0.15 1.0 O O7 4 0.19 0.56 0.65 1.0
data_NaZnMoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.2 _cell_length_b 7.98 _cell_length_c 9.37 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnMoO5 _chemical_formula_sum 'Na4 Zn4 Mo4 O20' _cell_volume 463.56 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66 0.86 0.18 1.0 Na Na1 1 0.16 0.14 0.82 1.0 Na Na2 1 0.16 0.64 0.68 1.0 Na Na3 1 0.66 0.36 0.32 1.0 Zn Zn4 1 0.4 0.01 0.5 1.0 Zn Zn5 1 0.9 0.99 0.5 1.0 Zn Zn6 1 0.9 0.49 1.0 1.0 Zn Zn7 1 0.4 0.51 0.0 1.0 Mo Mo8 1 0.15 0.62 0.33 1.0 Mo Mo9 1 0.65 0.38 0.67 1.0 Mo Mo10 1 0.65 0.88 0.83 1.0 Mo Mo11 1 0.15 0.12 0.17 1.0 O O12 1 0.91 0.61 0.22 1.0 O O13 1 0.41 0.39 0.78 1.0 O O14 1 0.41 0.89 0.72 1.0 O O15 1 0.91 0.11 0.28 1.0 O O16 1 0.39 0.61 0.21 1.0 O O17 1 0.89 0.39 0.79 1.0 O O18 1 0.89 0.89 0.71 1.0 O O19 1 0.39 0.11 0.29 1.0 O O20 1 0.16 0.95 0.05 1.0 O O21 1 0.66 0.05 0.95 1.0 O O22 1 0.66 0.55 0.55 1.0 O O23 1 0.16 0.45 0.45 1.0 O O24 1 0.65 0.38 0.07 1.0 O O25 1 0.15 0.62 0.93 1.0 O O26 1 0.15 0.12 0.57 1.0 O O27 1 0.65 0.88 0.43 1.0 O O28 1 0.15 0.81 0.44 1.0 O O29 1 0.65 0.19 0.56 1.0 O O30 1 0.65 0.69 0.94 1.0 O O31 1 0.15 0.31 0.06 1.0
Na Na 1 8.8 Na 2 4.2 1 35 Na 1 4.2 3 59 2 0 Zn 2 3.5 4 35 3 159 Zn 1 3.5 4 92 3 64 Zn 3 5.6 2 69 6 -38 Zn 4 3.5 1 55 5 85 Mo 3 3.4 8 15 4 -168 Mo 4 3.4 7 15 5 33 Mo 6 3.5 7 35 3 52 Mo 5 3.5 8 35 4 -173 O 1 2.6 4 38 8 -113 O 10 1.8 2 35 3 37 O 11 1.8 3 35 6 61 O 4 2.6 5 74 13 62 O 9 1.8 8 30 1 -27 O 10 1.8 7 30 14 -160 O 11 1.8 6 30 15 160 O 12 1.8 5 30 4 27 O 1 3.4 17 68 9 -65 O 2 3.4 18 44 14 -154 O 10 1.8 4 53 14 -88 O 9 1.8 3 53 17 88 O 8 1.9 4 37 17 153 O 3 2.3 14 68 15 -83 O 5 1.9 2 38 24 -44 O 6 1.9 1 38 23 -44 O 9 1.8 3 53 24 -180 O 10 1.8 5 25 4 -64 O 11 1.8 7 25 15 52 O 12 1.8 8 25 20 166
Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 6.2 7.98 9.37 90 90 90
Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 0 30 o o - 0 16 o o o 0 19 o + o 0 27 o o o 0 12 o o o 0 21 o + - 0 15 o + o 1 26 o o o 1 18 - - o 1 17 - o o 1 31 o o + 1 14 o - o 1 20 o - + 1 13 o o o 2 25 o o o 2 17 - o o 2 28 o o o 2 18 - o o 2 23 o o o 2 13 o o o 2 14 o o o 3 19 o o o 3 29 o o o 3 24 o o o 3 16 o o o 3 15 o o o 3 12 o o o 3 22 o o o 4 28 o - o 4 19 o o o 4 26 o o o 4 27 o - o 4 14 o - o 4 29 o o o 5 27 o o o 5 18 o o o 5 29 o + o 5 28 + o o 5 15 o + o 5 26 + + o 6 17 o o o 6 24 o o + 6 30 o o o 6 31 + o + 6 25 + o o 6 12 o o + 7 31 o o o 7 25 o o - 7 16 o o o 7 13 o o - 7 24 o o o 7 30 o o - 8 12 - o o 8 28 o o o 8 16 o o o 8 23 o o o 9 29 o o o 9 13 o o o 9 22 o o o 9 17 o o o 10 30 o o o 10 14 o o o 10 18 o o o 10 21 o + o 11 15 - o o 11 31 o o o 11 20 o - o 11 19 o o o
6.2 8.0 9.4 90 90 90 Na 0.66 0.86 0.18 Na 0.16 0.14 0.82 Na 0.16 0.64 0.68 Na 0.66 0.36 0.32 Zn 0.40 0.01 0.50 Zn 0.90 0.99 0.50 Zn 0.90 0.49 1.00 Zn 0.40 0.51 0.00 Mo 0.15 0.62 0.33 Mo 0.65 0.38 0.67 Mo 0.65 0.88 0.83 Mo 0.15 0.12 0.17 O 0.91 0.61 0.22 O 0.41 0.39 0.78 O 0.41 0.89 0.72 O 0.91 0.11 0.28 O 0.39 0.61 0.21 O 0.89 0.39 0.79 O 0.89 0.89 0.71 O 0.39 0.11 0.29 O 0.16 0.95 0.05 O 0.66 0.05 0.95 O 0.66 0.55 0.55 O 0.16 0.45 0.45 O 0.65 0.38 0.07 O 0.15 0.62 0.93 O 0.15 0.12 0.57 O 0.65 0.88 0.43 O 0.15 0.81 0.44 O 0.65 0.19 0.56 O 0.65 0.69 0.94 O 0.15 0.31 0.06
mb-mp-gap-000107
Pna2_1 O (4a) O=[Mo] Mo (4a) [O][Mo]([O])([O])[O] Na (4a) [O][Na].[O].[O].[O].[O].[O].[O] Zn (4a) [O][Zn]([O])([O])([O])([O])[O] O (4a) [Zn]O[Mo] O (4a) [Zn]O[Mo] O (4a) [Zn]O[Mo].[Zn] O (4a) [Zn]O[Zn].[Na]
Mn6Si6V4
Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si
data_Mn3V2Si3 _symmetry_space_group_name_H-M P6_3/mcm _cell_length_a 7.07 _cell_length_b 7.07 _cell_length_c 4.8 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 193 _chemical_formula_structural Mn3V2Si3 _chemical_formula_sum 'Mn6 V4 Si6' _cell_volume 207.46 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z' 14 'y, x, z' 15 '-x, -x+y, -z+1/2' 16 'x, x-y, z+1/2' 17 '-x+y, y, -z' 18 'x-y, -y, z' 19 'y, x, -z+1/2' 20 '-y, -x, z+1/2' 21 'x, x-y, -z' 22 '-x, -x+y, z' 23 'x-y, -y, -z+1/2' 24 '-x+y, y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 6 0.0 0.26 0.25 1.0 V V1 4 0.33 0.67 0.0 1.0 Si Si2 6 0.0 0.38 0.75 1.0
data_Mn3V2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07 _cell_length_b 7.07 _cell_length_c 4.8 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.11 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3V2Si3 _chemical_formula_sum 'Mn6 V4 Si6' _cell_volume 207.22 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.74 0.74 0.25 1.0 Mn Mn1 1 0.26 1.0 0.25 1.0 Mn Mn2 1 1.0 0.26 0.25 1.0 Mn Mn3 1 0.26 0.26 0.75 1.0 Mn Mn4 1 0.74 0.0 0.75 1.0 Mn Mn5 1 0.0 0.74 0.75 1.0 V V6 1 0.67 0.33 0.5 1.0 V V7 1 0.33 0.67 0.5 1.0 V V8 1 0.33 0.67 1.0 1.0 V V9 1 0.67 0.33 1.0 1.0 Si Si10 1 0.38 0.38 0.25 1.0 Si Si11 1 0.62 0.0 0.25 1.0 Si Si12 1 0.0 0.62 0.25 1.0 Si Si13 1 0.62 0.62 0.75 1.0 Si Si14 1 0.38 1.0 0.75 1.0 Si Si15 1 1.0 0.38 0.75 1.0
Mn Mn 1 4.6 Mn 1 4.6 2 161 Mn 1 4.1 3 82 2 36 Mn 3 3.0 4 53 1 158 Mn 2 3.0 4 53 1 -158 V 5 2.9 3 59 1 8 V 6 2.9 2 59 1 -8 V 8 2.4 6 66 4 -55 V 7 2.4 5 66 4 55 Si 7 2.5 8 36 1 -90 Si 3 2.4 7 56 5 66 Si 2 2.4 8 56 6 -66 Si 9 2.5 10 36 8 -35 Si 6 2.4 8 56 9 72 Si 5 2.4 7 56 10 -72
Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 7.07 7.07 4.8 90 90 120
Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 0 10 o o o 0 13 o o - 0 13 o o o 0 8 o o - 0 7 o o o 0 11 o + o 0 4 o + - 0 4 o + o 0 12 + o o 0 5 + o - 0 5 + o o 0 9 o o - 0 6 o o o 1 5 o o - 1 5 o o o 1 12 o o o 1 3 o + - 1 3 o + o 1 10 o + o 1 8 o o - 1 7 o o o 1 9 o + - 1 14 o o - 1 14 o o o 1 11 o + o 1 6 o + o 2 4 o o - 2 4 o o o 2 11 o o o 2 15 o o - 2 15 o o o 2 9 o o - 2 12 + o o 2 6 o o o 2 3 + o - 2 3 + o o 2 8 + o - 2 10 + o o 2 7 + o o 3 7 o o o 3 15 - o o 3 8 o o o 3 14 o - o 3 13 o o o 3 10 o o o 3 10 o o + 3 6 o o o 3 9 o o o 4 11 o o o 4 11 o o + 4 7 o - o 4 14 o - o 4 8 o - o 4 6 o o o 4 9 o o o 4 13 o - o 4 15 o o o 5 6 - o o 5 13 - o o 5 9 - o o 5 12 o o o 5 12 o o + 5 7 o o o 5 8 o o o 5 15 - o o 5 14 o o o 6 9 o o - 6 9 o o o 6 14 o - o 6 10 o o o 6 13 o o o 6 11 o o o 6 12 + o o 6 15 o o o 7 12 o o o 7 8 o o - 7 8 o o o 7 15 - o o 7 14 o o o 7 10 o o o 7 13 o o o 7 11 o + o 8 15 - o o 8 12 o o + 8 14 o o o 8 13 o o o 8 10 o o + 8 11 o + + 9 14 o - o 9 13 o o o 9 10 o o + 9 11 o o + 9 15 o o o 9 12 + o + 10 13 o o - 10 13 o o o 11 14 o - - 11 14 o - o 12 15 - o - 12 15 - o o
7.1 7.1 4.8 90 90 120 Mn 0.74 0.74 0.25 Mn 0.26 1.00 0.25 Mn 1.00 0.26 0.25 Mn 0.26 0.26 0.75 Mn 0.74 0.00 0.75 Mn 0.00 0.74 0.75 V 0.67 0.33 0.50 V 0.33 0.67 0.50 V 0.33 0.67 1.00 V 0.67 0.33 1.00 Si 0.38 0.38 0.25 Si 0.62 0.00 0.25 Si 0.00 0.62 0.25 Si 0.62 0.62 0.75 Si 0.38 1.00 0.75 Si 1.00 0.38 0.75
mb-mp-gap-000108
Cmcm Si (2c) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163 Mn (2c) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@@]87[Mn@@]%15([Mn]356%13)[Mn]%16921 V (4e) [Mn@]123[Si@@]45[Mn]673[Si]382[V]29%10%11[Si@]%121[Mn@]14[Mn]42%12[Si]2%121[V]1%1356[V]5392[Si]271[Mn]18%10[Mn]%12%132[Si]%11451 Si (4g) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163 Mn (4g) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@]87[Mn@]%15([Mn]356%13)[Mn]%16921
Cl4Hg4N4
Hg Hg Hg Hg N N N N Cl Cl Cl Cl
data_HgNCl _symmetry_space_group_name_H-M Pmmn _cell_length_a 7.95 _cell_length_b 13.03 _cell_length_c 4.01 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 59 _chemical_formula_structural HgNCl _chemical_formula_sum 'Hg4 N4 Cl4' _cell_volume 415.75 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 'x+1/2, -y+1/2, -z' 4 '-x+1/2, y+1/2, -z' 5 '-x+1/2, -y+1/2, -z' 6 'x+1/2, y+1/2, -z' 7 '-x, y, z' 8 'x, -y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 4 0.25 0.25 0.0 1.0 N N1 4 0.0 0.04 0.98 1.0 Cl Cl2 4 0.0 0.29 0.49 1.0
data_HgNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.03 _cell_length_b 7.95 _cell_length_c 4.01 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgNCl _chemical_formula_sum 'Hg4 N4 Cl4' _cell_volume 415.75 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.5 0.5 0.0 1.0 Hg Hg1 1 0.0 0.5 0.0 1.0 Hg Hg2 1 0.5 0.0 0.0 1.0 Hg Hg3 1 0.0 0.0 0.0 1.0 N N4 1 0.71 0.75 0.98 1.0 N N5 1 0.79 0.75 0.98 1.0 N N6 1 0.29 0.25 0.02 1.0 N N7 1 0.21 0.25 0.02 1.0 Cl Cl8 1 0.04 0.75 0.49 1.0 Cl Cl9 1 0.46 0.75 0.49 1.0 Cl Cl10 1 0.96 0.25 0.51 1.0 Cl Cl11 1 0.54 0.25 0.51 1.0
Hg Hg 1 6.5 Hg 1 4.0 2 90 Hg 2 4.0 3 59 1 180 N 1 5.2 3 113 2 125 N 5 1.1 1 122 3 75 N 1 3.4 3 54 2 2 N 7 1.1 4 28 2 3 Cl 2 2.8 8 104 7 -48 Cl 1 2.8 5 46 6 -154 Cl 6 4.9 5 116 1 -38 Cl 1 2.9 3 47 7 103
Hg Hg Hg Hg N N N N Cl Cl Cl Cl 13.03 7.95 4.01 90 90 90
Cl Cl Hg Hg N N 0 3 - o o 0 3 o o o 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 3 - o o 1 3 o o o 2 5 o - - 2 4 o o o 3 5 + o o 3 4 + o o 4 5 o o -
13.0 8.0 4.0 90 90 90 Hg 0.50 0.50 0.00 Hg 0.00 0.50 0.00 Hg 0.50 0.00 0.00 Hg 0.00 0.00 0.00 N 0.71 0.75 0.98 N 0.79 0.75 0.98 N 0.29 0.25 0.02 N 0.21 0.25 0.02 Cl 0.04 0.75 0.49 Cl 0.46 0.75 0.49 Cl 0.96 0.25 0.51 Cl 0.54 0.25 0.51
mb-mp-gap-000111
Pmmn Hg (4c) [N].[N].[Cl].[Cl].[Cl].[Cl].[Hg] N (4e) N#N Cl (4e) [N].[Cl].[Hg].[Hg].[Hg].[Hg]
Ce6Tm2
Ce Ce Ce Ce Ce Ce Tm Tm
data_Ce3Tm _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 6.97 _cell_length_b 6.97 _cell_length_c 5.71 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Ce3Tm _chemical_formula_sum 'Ce6 Tm2' _cell_volume 239.98 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 6 0.17 0.33 0.25 1.0 Tm Tm1 2 0.33 0.67 0.75 1.0
data_Ce3Tm _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97 _cell_length_b 6.97 _cell_length_c 5.71 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Tm _chemical_formula_sum 'Ce6 Tm2' _cell_volume 239.98 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.17 0.33 0.25 1.0 Ce Ce1 1 0.67 0.83 0.25 1.0 Ce Ce2 1 0.17 0.83 0.25 1.0 Ce Ce3 1 0.83 0.67 0.75 1.0 Ce Ce4 1 0.33 0.17 0.75 1.0 Ce Ce5 1 0.83 0.17 0.75 1.0 Tm Tm6 1 0.33 0.67 0.75 1.0 Tm Tm7 1 0.67 0.33 0.25 1.0
Ce Ce 1 3.5 Ce 1 3.5 2 60 Ce 2 3.5 1 90 3 125 Ce 4 3.5 1 45 2 -180 Ce 4 3.5 5 60 2 -125 Tm 5 3.5 4 60 1 -55 Tm 2 3.5 1 60 5 55
Ce Ce Ce Ce Ce Ce Tm Tm 6.97 6.97 5.71 90 90 120
Ce Ce Ce Ce Ce Ce Tm Tm 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 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 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 +
7.0 7.0 5.7 90 90 119 Ce 0.17 0.33 0.25 Ce 0.67 0.83 0.25 Ce 0.17 0.83 0.25 Ce 0.83 0.67 0.75 Ce 0.33 0.17 0.75 Ce 0.83 0.17 0.75 Tm 0.33 0.67 0.75 Tm 0.67 0.33 0.25
mb-mp-gap-000116
P6_3/mmc Tm (2d) [Ce]1234[Ce]567[Ce]82[Ce]29[Ce]%10%111[Tm]1%1246[Ce]467[Ce]89[Ce]7%126[Ce]2%101[Ce]1%11[Ce]35[Ce]471 Ce (6h) [Ce]12345[Tm]678[Ce]9%103[Ce]3%112[Tm]2%121[Ce@@]1%13[Ce@@]6([Ce@@]67[Tm]5%10%11[Ce@@]216)[Ce@]18[Tm]493[Ce@]%12%131
Co6Sn2
Co Co Co Co Co Co Sn Sn
data_Co3Sn _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 5.32 _cell_length_b 5.32 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Co3Sn _chemical_formula_sum 'Co6 Sn2' _cell_volume 103.69 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 6 0.16 0.32 0.25 1.0 Sn Sn1 2 0.33 0.67 0.75 1.0
data_Co3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32 _cell_length_b 5.32 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 119.98 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Sn _chemical_formula_sum 'Co6 Sn2' _cell_volume 103.7 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.16 0.32 0.25 1.0 Co Co1 1 0.68 0.84 0.25 1.0 Co Co2 1 0.16 0.84 0.25 1.0 Co Co3 1 0.84 0.68 0.75 1.0 Co Co4 1 0.32 0.16 0.75 1.0 Co Co5 1 0.84 0.16 0.75 1.0 Sn Sn6 1 0.33 0.67 0.75 1.0 Sn Sn7 1 0.67 0.33 0.25 1.0
Co Co 1 2.8 Co 2 2.8 1 60 Co 2 2.6 1 90 3 125 Co 1 2.6 4 47 2 -180 Co 4 2.8 5 60 2 -125 Sn 5 2.7 4 58 1 -55 Sn 2 2.7 1 58 6 29
Co Co Co Co Co Co Sn Sn 5.32 5.32 4.23 90 90 119
Co Co Co Co Co Co Sn Sn 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 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 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 +
5.3 5.3 4.2 90 90 119 Co 0.16 0.32 0.25 Co 0.68 0.84 0.25 Co 0.16 0.84 0.25 Co 0.84 0.68 0.75 Co 0.32 0.16 0.75 Co 0.84 0.16 0.75 Sn 0.33 0.67 0.75 Sn 0.67 0.33 0.25
mb-mp-gap-000117
P6_3/mmc Sn (2d) [Co]1234[Co]567[Co@]82[Co@]29[Co@]%101[Co@]1%11[Co@]35[Co@@]3%11[Co]5%117[Sn@]46[Co]3%11([Co@@]2%101)[Co@@]895 Co (6h) [Co@@]123[Co@]45[Sn@@]61[Co]178[Sn@]95[Co]5%10%11[Sn@@]24[Co]245[Sn@]53[Co]361[Co]125[Co]79%10[Co]8%11431
CsEuO3
Cs Eu O O O
data_CsEuO3 _symmetry_space_group_name_H-M Pm-3m _cell_length_a 4.6 _cell_length_b 4.6 _cell_length_c 4.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 221 _chemical_formula_structural CsEuO3 _chemical_formula_sum 'Cs1 Eu1 O3' _cell_volume 97.5 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.0 0.0 0.0 1.0 Eu Eu1 1 0.5 0.5 0.5 1.0 O O2 3 0.0 0.5 0.5 1.0
data_CsEuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.6 _cell_length_b 4.6 _cell_length_c 4.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEuO3 _chemical_formula_sum 'Cs1 Eu1 O3' _cell_volume 97.5 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.0 0.0 0.0 1.0 Eu Eu1 1 0.5 0.5 0.5 1.0 O O2 1 0.5 0.5 0.0 1.0 O O3 1 0.5 0.0 0.5 1.0 O O4 1 0.0 0.5 0.5 1.0
Cs Eu 1 4.0 O 2 2.3 1 55 O 2 2.3 1 55 3 -120 O 2 2.3 1 55 3 120
Cs Eu O O O 4.6 4.6 4.6 90 90 90
Cs Eu 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 +
4.6 4.6 4.6 90 90 90 Cs 0.00 0.00 0.00 Eu 0.50 0.50 0.50 O 0.50 0.50 0.00 O 0.50 0.00 0.50 O 0.00 0.50 0.50
mb-mp-gap-000119
Pm-3m Cs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] Eu (1b) [O][Eu]([O])([O])([O])([O])[O] O (3c) [Eu]O[Eu]
LaSr3
Sr Sr Sr La
data_Sr3La _symmetry_space_group_name_H-M Fm-3m _cell_length_a 9.17 _cell_length_b 9.17 _cell_length_c 9.17 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 225 _chemical_formula_structural Sr3La _chemical_formula_sum 'Sr12 La4' _cell_volume 771.71 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' 49 'x+1/2, y+1/2, z' 50 '-x+1/2, -y+1/2, -z' 51 '-y+1/2, x+1/2, z' 52 'y+1/2, -x+1/2, -z' 53 '-x+1/2, -y+1/2, z' 54 'x+1/2, y+1/2, -z' 55 'y+1/2, -x+1/2, z' 56 '-y+1/2, x+1/2, -z' 57 'x+1/2, -y+1/2, -z' 58 '-x+1/2, y+1/2, z' 59 '-y+1/2, -x+1/2, -z' 60 'y+1/2, x+1/2, z' 61 '-x+1/2, y+1/2, -z' 62 'x+1/2, -y+1/2, z' 63 'y+1/2, x+1/2, -z' 64 '-y+1/2, -x+1/2, z' 65 'z+1/2, x+1/2, y' 66 '-z+1/2, -x+1/2, -y' 67 'z+1/2, -y+1/2, x' 68 '-z+1/2, y+1/2, -x' 69 'z+1/2, -x+1/2, -y' 70 '-z+1/2, x+1/2, y' 71 'z+1/2, y+1/2, -x' 72 '-z+1/2, -y+1/2, x' 73 '-z+1/2, x+1/2, -y' 74 'z+1/2, -x+1/2, y' 75 '-z+1/2, -y+1/2, -x' 76 'z+1/2, y+1/2, x' 77 '-z+1/2, -x+1/2, y' 78 'z+1/2, x+1/2, -y' 79 '-z+1/2, y+1/2, x' 80 'z+1/2, -y+1/2, -x' 81 'y+1/2, z+1/2, x' 82 '-y+1/2, -z+1/2, -x' 83 'x+1/2, z+1/2, -y' 84 '-x+1/2, -z+1/2, y' 85 '-y+1/2, z+1/2, -x' 86 'y+1/2, -z+1/2, x' 87 '-x+1/2, z+1/2, y' 88 'x+1/2, -z+1/2, -y' 89 '-y+1/2, -z+1/2, x' 90 'y+1/2, z+1/2, -x' 91 '-x+1/2, -z+1/2, -y' 92 'x+1/2, z+1/2, y' 93 'y+1/2, -z+1/2, -x' 94 '-y+1/2, z+1/2, x' 95 'x+1/2, -z+1/2, y' 96 '-x+1/2, z+1/2, -y' 97 'x+1/2, y, z+1/2' 98 '-x+1/2, -y, -z+1/2' 99 '-y+1/2, x, z+1/2' 100 'y+1/2, -x, -z+1/2' 101 '-x+1/2, -y, z+1/2' 102 'x+1/2, y, -z+1/2' 103 'y+1/2, -x, z+1/2' 104 '-y+1/2, x, -z+1/2' 105 'x+1/2, -y, -z+1/2' 106 '-x+1/2, y, z+1/2' 107 '-y+1/2, -x, -z+1/2' 108 'y+1/2, x, z+1/2' 109 '-x+1/2, y, -z+1/2' 110 'x+1/2, -y, z+1/2' 111 'y+1/2, x, -z+1/2' 112 '-y+1/2, -x, z+1/2' 113 'z+1/2, x, y+1/2' 114 '-z+1/2, -x, -y+1/2' 115 'z+1/2, -y, x+1/2' 116 '-z+1/2, y, -x+1/2' 117 'z+1/2, -x, -y+1/2' 118 '-z+1/2, x, y+1/2' 119 'z+1/2, y, -x+1/2' 120 '-z+1/2, -y, x+1/2' 121 '-z+1/2, x, -y+1/2' 122 'z+1/2, -x, y+1/2' 123 '-z+1/2, -y, -x+1/2' 124 'z+1/2, y, x+1/2' 125 '-z+1/2, -x, y+1/2' 126 'z+1/2, x, -y+1/2' 127 '-z+1/2, y, x+1/2' 128 'z+1/2, -y, -x+1/2' 129 'y+1/2, z, x+1/2' 130 '-y+1/2, -z, -x+1/2' 131 'x+1/2, z, -y+1/2' 132 '-x+1/2, -z, y+1/2' 133 '-y+1/2, z, -x+1/2' 134 'y+1/2, -z, x+1/2' 135 '-x+1/2, z, y+1/2' 136 'x+1/2, -z, -y+1/2' 137 '-y+1/2, -z, x+1/2' 138 'y+1/2, z, -x+1/2' 139 '-x+1/2, -z, -y+1/2' 140 'x+1/2, z, y+1/2' 141 'y+1/2, -z, -x+1/2' 142 '-y+1/2, z, x+1/2' 143 'x+1/2, -z, y+1/2' 144 '-x+1/2, z, -y+1/2' 145 'x, y+1/2, z+1/2' 146 '-x, -y+1/2, -z+1/2' 147 '-y, x+1/2, z+1/2' 148 'y, -x+1/2, -z+1/2' 149 '-x, -y+1/2, z+1/2' 150 'x, y+1/2, -z+1/2' 151 'y, -x+1/2, z+1/2' 152 '-y, x+1/2, -z+1/2' 153 'x, -y+1/2, -z+1/2' 154 '-x, y+1/2, z+1/2' 155 '-y, -x+1/2, -z+1/2' 156 'y, x+1/2, z+1/2' 157 '-x, y+1/2, -z+1/2' 158 'x, -y+1/2, z+1/2' 159 'y, x+1/2, -z+1/2' 160 '-y, -x+1/2, z+1/2' 161 'z, x+1/2, y+1/2' 162 '-z, -x+1/2, -y+1/2' 163 'z, -y+1/2, x+1/2' 164 '-z, y+1/2, -x+1/2' 165 'z, -x+1/2, -y+1/2' 166 '-z, x+1/2, y+1/2' 167 'z, y+1/2, -x+1/2' 168 '-z, -y+1/2, x+1/2' 169 '-z, x+1/2, -y+1/2' 170 'z, -x+1/2, y+1/2' 171 '-z, -y+1/2, -x+1/2' 172 'z, y+1/2, x+1/2' 173 '-z, -x+1/2, y+1/2' 174 'z, x+1/2, -y+1/2' 175 '-z, y+1/2, x+1/2' 176 'z, -y+1/2, -x+1/2' 177 'y, z+1/2, x+1/2' 178 '-y, -z+1/2, -x+1/2' 179 'x, z+1/2, -y+1/2' 180 '-x, -z+1/2, y+1/2' 181 '-y, z+1/2, -x+1/2' 182 'y, -z+1/2, x+1/2' 183 '-x, z+1/2, y+1/2' 184 'x, -z+1/2, -y+1/2' 185 '-y, -z+1/2, x+1/2' 186 'y, z+1/2, -x+1/2' 187 '-x, -z+1/2, -y+1/2' 188 'x, z+1/2, y+1/2' 189 'y, -z+1/2, -x+1/2' 190 '-y, z+1/2, x+1/2' 191 'x, -z+1/2, y+1/2' 192 '-x, z+1/2, -y+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 8 0.25 0.25 0.25 1.0 Sr Sr1 4 0.0 0.0 0.5 1.0 La La2 4 0.0 0.0 0.0 1.0
data_Sr3La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49 _cell_length_b 6.49 _cell_length_c 6.49 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3La _chemical_formula_sum 'Sr3 La1' _cell_volume 192.93 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.0 0.0 0.0 1.0 Sr Sr1 1 0.5 0.5 0.5 1.0 Sr Sr2 1 0.25 0.25 0.25 1.0 La La3 1 0.75 0.75 0.75 1.0
Sr Sr 1 7.9 Sr 1 4.0 2 0 La 2 4.0 3 180 1 90
Sr Sr Sr La 6.49 6.49 6.49 60 60 60
Sr Sr Sr La 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o 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 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o -
6.5 6.5 6.5 59 59 59 Sr 0.00 0.00 0.00 Sr 0.50 0.50 0.50 Sr 0.25 0.25 0.25 La 0.75 0.75 0.75
mb-mp-gap-000122
Fm-3m La (1a) [Sr]1[Sr][Sr][Sr][Sr][Sr]1.[Sr][Sr][Sr][Sr][La]([Sr][Sr])([Sr])[Sr] Sr (1b) [La][Sr][La@]12[Sr][La]3[Sr][Sr][Sr][La@@]([Sr]1)([Sr]2)[Sr]3.[La][Sr][La] Sr (2c) [Sr][Sr][La][Sr][La]([Sr][Sr][Sr][La]([Sr][Sr])[Sr])[Sr][Sr].[La]
F10Fe4O4
Fe Fe Fe Fe O O O O F F F F F F F F F F
data_Fe2O2F5 _symmetry_space_group_name_H-M Imma _cell_length_a 7.65 _cell_length_b 11.37 _cell_length_c 5.61 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 74 _chemical_formula_structural Fe2O2F5 _chemical_formula_sum 'Fe8 O8 F20' _cell_volume 488.18 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y+1/2, z' 4 'x, y+1/2, -z' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' 9 'x+1/2, y+1/2, z+1/2' 10 '-x+1/2, -y+1/2, -z+1/2' 11 '-x+1/2, -y, z+1/2' 12 'x+1/2, y, -z+1/2' 13 'x+1/2, -y+1/2, -z+1/2' 14 '-x+1/2, y+1/2, z+1/2' 15 '-x+1/2, y, -z+1/2' 16 'x+1/2, -y, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 4 0.0 0.0 0.0 1.0 Fe Fe1 4 0.25 0.25 0.25 1.0 O O2 8 0.0 0.04 0.59 1.0 F F3 16 0.18 0.13 0.02 1.0 F F4 4 0.0 0.25 0.36 1.0
data_Fe2O2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61 _cell_length_b 7.41 _cell_length_c 7.41 _cell_angle_alpha 62.22 _cell_angle_beta 67.75 _cell_angle_gamma 67.75 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2O2F5 _chemical_formula_sum 'Fe4 O4 F10' _cell_volume 244.09 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.5 0.5 0.5 1.0 Fe Fe1 1 0.0 0.0 0.0 1.0 Fe Fe2 1 0.5 0.0 0.5 1.0 Fe Fe3 1 0.5 0.5 0.0 1.0 O O4 1 0.05 0.54 0.54 1.0 O O5 1 0.95 0.46 0.46 1.0 O O6 1 0.38 0.04 0.04 1.0 O O7 1 0.62 0.96 0.96 1.0 F F8 1 0.4 0.81 0.44 1.0 F F9 1 0.6 0.56 0.19 1.0 F F10 1 0.85 0.31 0.94 1.0 F F11 1 0.15 0.06 0.69 1.0 F F12 1 0.6 0.19 0.56 1.0 F F13 1 0.4 0.44 0.81 1.0 F F14 1 0.15 0.69 0.06 1.0 F F15 1 0.85 0.94 0.31 1.0 F F16 1 0.61 0.75 0.75 1.0 F F17 1 0.39 0.25 0.25 1.0
Fe Fe 1 8.0 Fe 1 3.7 2 36 Fe 1 3.7 3 62 2 -33 O 1 2.4 4 76 3 -81 O 1 2.4 5 180 3 -101 O 2 2.4 3 31 4 52 O 6 5.8 1 90 5 -17 F 1 2.0 5 87 6 -92 F 4 2.0 1 21 9 61 F 6 3.1 1 90 9 96 F 3 2.0 5 52 1 136 F 3 2.0 1 21 12 -111 F 1 2.0 11 42 9 -79 F 4 2.0 10 88 5 42 F 9 2.7 6 62 1 -169 F 9 2.7 14 59 8 14 F 3 2.0 4 18 13 132
Fe Fe Fe Fe O O O O F F F F F F F F F F 5.61 7.41 7.41 62 67 67
Fe Fe Fe Fe O O O O F F F F F F F F F F 0 13 o o o 0 4 o o o 0 8 o o o 0 12 o o o 0 5 o o o 0 9 o o o 1 7 - - - 1 15 - - o 1 10 - o - 1 14 o - o 1 11 o o - 1 6 o o o 2 8 o - o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o - o 2 12 o o o 3 13 o o - 3 17 o o o 3 14 o o o 3 10 o o - 3 16 o o - 3 9 o o o 4 5 - o o 6 7 o - -
5.6 7.4 7.4 62 67 67 Fe 0.50 0.50 0.50 Fe 0.00 0.00 0.00 Fe 0.50 0.00 0.50 Fe 0.50 0.50 0.00 O 0.05 0.54 0.54 O 0.95 0.46 0.46 O 0.38 0.04 0.04 O 0.62 0.96 0.96 F 0.40 0.81 0.44 F 0.60 0.56 0.19 F 0.85 0.31 0.94 F 0.15 0.06 0.69 F 0.60 0.19 0.56 F 0.40 0.44 0.81 F 0.15 0.69 0.06 F 0.85 0.94 0.31 F 0.61 0.75 0.75 F 0.39 0.25 0.25
mb-mp-gap-000127
Imma Fe (2a) [O][Fe](F)(F)(F)(F)[O] Fe (2c) F[Fe](F)(F)(F)(F)F F (2e) F[Fe](F)F.F[Fe]F.[O].[O] O (4h) [O][O] F (8j) F[Fe](F)F.[O].[Fe]
Al12Li12
Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al
data_LiAl _symmetry_space_group_name_H-M Cmce _cell_length_a 12.79 _cell_length_b 12.28 _cell_length_c 5.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural LiAl _chemical_formula_sum 'Li24 Al24' _cell_volume 927.27 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x+1/2, y, -z+1/2' 8 'x+1/2, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x, -y+1/2, z+1/2' 12 'x, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x, y+1/2, -z+1/2' 16 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 8 0.0 0.21 0.89 1.0 Li Li1 8 0.19 0.0 0.0 1.0 Li Li2 8 0.25 0.24 0.25 1.0 Al Al3 16 0.11 0.39 0.04 1.0 Al Al4 8 0.0 0.03 0.21 1.0
data_LiAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.9 _cell_length_b 8.87 _cell_length_c 8.87 _cell_angle_alpha 92.32 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl _chemical_formula_sum 'Li12 Al12' _cell_volume 463.63 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75 0.01 0.51 1.0 Li Li1 1 0.25 0.49 0.99 1.0 Li Li2 1 0.25 0.99 0.49 1.0 Li Li3 1 0.75 0.51 0.01 1.0 Li Li4 1 0.5 0.69 0.31 1.0 Li Li5 1 0.0 0.19 0.81 1.0 Li Li6 1 0.5 0.31 0.69 1.0 Li Li7 1 0.0 0.81 0.19 1.0 Li Li8 1 0.39 0.29 0.29 1.0 Li Li9 1 0.61 0.71 0.71 1.0 Li Li10 1 0.89 0.21 0.21 1.0 Li Li11 1 0.11 0.79 0.79 1.0 Al Al12 1 0.54 1.0 0.23 1.0 Al Al13 1 0.46 0.77 0.0 1.0 Al Al14 1 0.04 0.27 0.5 1.0 Al Al15 1 0.96 0.5 0.73 1.0 Al Al16 1 0.46 0.0 0.77 1.0 Al Al17 1 0.54 0.23 1.0 1.0 Al Al18 1 0.96 0.73 0.5 1.0 Al Al19 1 0.04 0.5 0.27 1.0 Al Al20 1 0.79 0.97 0.97 1.0 Al Al21 1 0.21 0.03 0.03 1.0 Al Al22 1 0.29 0.53 0.53 1.0 Al Al23 1 0.71 0.47 0.47 1.0
Li Li 1 6.5 Li 2 6.4 1 90 Li 1 6.4 3 46 2 180 Li 3 3.3 4 12 2 0 Li 2 3.3 1 55 5 105 Li 6 3.3 2 61 1 -14 Li 5 3.3 3 61 4 -67 Li 5 3.6 7 47 4 41 Li 5 3.6 7 47 2 41 Li 9 3.1 1 57 4 12 Li 10 3.1 2 57 3 12 Al 5 2.8 3 55 8 88 Al 13 2.8 5 61 4 36 Al 6 2.8 9 22 7 148 Al 10 2.8 7 58 1 -43 Al 7 2.8 1 55 6 37 Al 17 2.8 7 61 2 -36 Al 10 2.8 16 62 5 -45 Al 8 2.8 9 22 15 -29 Al 10 3.4 12 90 16 -109 Al 9 3.4 11 90 15 -109 Al 15 2.7 20 57 7 22 Al 23 2.6 16 35 19 60
Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 5.9 8.87 8.87 92 90 90
Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 0 12 o - o 0 2 o - o 0 2 + - o 0 16 o o o 0 9 o - o 0 6 o o o 0 18 o - o 0 14 + o o 0 10 o o o 0 5 + o o 1 5 o o o 1 11 o o o 1 15 - o o 1 19 o o + 1 3 - o + 1 3 o o + 1 6 o o o 1 8 o o + 1 17 o o o 1 13 o o + 2 7 o o o 2 11 o o o 2 18 - o o 2 14 o + o 2 4 o o o 2 8 o + o 2 12 o o o 2 16 o + o 3 17 o o - 3 13 o o o 3 9 o o - 3 4 o o o 3 15 o o - 3 19 + o o 3 10 o o o 3 7 + o o 4 19 o o o 4 22 o o o 4 13 o o o 4 7 o o o 4 7 + o o 4 23 o o o 4 12 o o o 4 18 o o o 5 20 - - o 5 15 - o o 5 6 - o o 5 6 o o o 5 17 - o o 5 16 o o o 5 21 o o + 5 14 o o o 6 14 o o o 6 16 o o o 6 22 o o o 6 17 o o o 6 23 o o o 6 15 o o o 7 18 - o o 7 20 - o - 7 12 - o o 7 13 o o o 7 19 o o o 7 21 o + o 8 21 o o o 8 10 - o o 8 10 o o o 8 14 o o o 8 19 o o o 8 22 o o o 8 17 o o - 8 12 o - o 8 23 o o o 9 22 o o o 9 16 o + o 9 13 o o + 9 11 o o o 9 11 + o o 9 23 o o o 9 15 o o o 9 18 o o o 9 20 o o o 10 20 o - - 10 12 o - o 10 17 o o - 10 23 o o o 10 21 + o o 10 19 + o o 10 14 + o o 11 18 - o o 11 15 - o o 11 20 - o o 11 22 o o o 11 13 o o + 11 16 o + o 11 21 o + + 12 13 o o o 12 21 o + o 12 20 o o - 12 17 o + - 13 21 o + o 13 16 o + - 13 20 o o - 14 23 - o o 14 15 - o o 14 19 o o o 14 22 o o o 15 23 o o o 15 22 + o o 15 18 o o o 16 21 o o + 16 20 o - o 16 17 o o o 17 21 o o + 17 20 o - o 18 23 o o o 18 19 + o o 18 22 + o o 19 23 - o o 19 22 o o o 20 21 + + + 22 23 o o o
5.9 8.9 8.9 92 90 90 Li 0.75 0.01 0.51 Li 0.25 0.49 0.99 Li 0.25 0.99 0.49 Li 0.75 0.51 0.01 Li 0.50 0.69 0.31 Li 0.00 0.19 0.81 Li 0.50 0.31 0.69 Li 0.00 0.81 0.19 Li 0.39 0.29 0.29 Li 0.61 0.71 0.71 Li 0.89 0.21 0.21 Li 0.11 0.79 0.79 Al 0.54 1.00 0.23 Al 0.46 0.77 0.00 Al 0.04 0.27 0.50 Al 0.96 0.50 0.73 Al 0.46 0.00 0.77 Al 0.54 0.23 1.00 Al 0.96 0.73 0.50 Al 0.04 0.50 0.27 Al 0.79 0.97 0.97 Al 0.21 0.03 0.03 Al 0.29 0.53 0.53 Al 0.71 0.47 0.47
mb-mp-gap-000129
Cmce Li (4d) [Li][Al][Al][Li].[Li][Al][Al][Al]([Al][Li])[Li] Li (4e) [Li][Al]([Li])[Li].[Li][Al]([Li])[Li].[Li][Al].[Al] Al (4f) [Li][Al]([Al]12([Al][Al]1)[Al][Al]2[Li])[Li].[Li] Li (4f) [Li][Al][Al]([Al]([Li])[Li])[Al].[Al][Al][Al]([Li])[Li] Al (8g) [Li][Al]1[Al]2[Al@]3([Al@@]1([Al@@]23[Li])[Li])[Li].[Li][Li]
F44Li4O2Th10
Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F
data_Li2Th5OF22 _symmetry_space_group_name_H-M P42_12 _cell_length_a 11.31 _cell_length_b 11.31 _cell_length_c 6.94 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 90 _chemical_formula_structural Li2Th5OF22 _chemical_formula_sum 'Li4 Th10 O2 F44' _cell_volume 887.49 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/2, x+1/2, z' 3 '-x, -y, z' 4 'y+1/2, -x+1/2, z' 5 'x+1/2, -y+1/2, -z' 6 '-y, -x, -z' 7 '-x+1/2, y+1/2, -z' 8 'y, x, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 4 0.0 0.0 0.25 1.0 Th Th1 4 0.15 0.15 0.5 1.0 Th Th2 4 0.16 0.84 0.0 1.0 Th Th3 2 0.0 0.5 0.26 1.0 O O4 2 0.0 0.5 0.69 1.0 F F5 8 0.0 0.17 0.25 1.0 F F6 8 0.0 0.82 0.75 1.0 F F7 8 0.09 0.65 0.06 1.0 F F8 8 0.09 0.35 0.44 1.0 F F9 8 0.23 0.26 0.75 1.0 F F10 2 0.0 0.0 0.0 1.0 F F11 2 0.0 0.0 0.5 1.0
data_Li2Th5OF22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94 _cell_length_b 11.31 _cell_length_c 11.31 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Th5OF22 _chemical_formula_sum 'Li4 Th10 O2 F44' _cell_volume 887.49 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25 0.5 0.5 1.0 Li Li1 1 0.75 0.0 0.0 1.0 Li Li2 1 0.75 0.5 0.5 1.0 Li Li3 1 0.25 0.0 0.0 1.0 Th Th4 1 0.5 0.35 0.65 1.0 Th Th5 1 0.5 0.65 0.35 1.0 Th Th6 1 0.5 0.85 0.85 1.0 Th Th7 1 0.5 0.15 0.15 1.0 Th Th8 1 0.0 0.16 0.84 1.0 Th Th9 1 0.0 0.84 0.16 1.0 Th Th10 1 0.0 0.66 0.66 1.0 Th Th11 1 0.0 0.34 0.34 1.0 Th Th12 1 0.26 0.0 0.5 1.0 Th Th13 1 0.74 0.5 0.0 1.0 O O14 1 0.69 0.0 0.5 1.0 O O15 1 0.31 0.5 0.0 1.0 F F16 1 0.06 0.09 0.65 1.0 F F17 1 0.06 0.91 0.35 1.0 F F18 1 0.94 0.59 0.85 1.0 F F19 1 0.94 0.41 0.15 1.0 F F20 1 0.94 0.65 0.09 1.0 F F21 1 0.94 0.35 0.91 1.0 F F22 1 0.06 0.85 0.59 1.0 F F23 1 0.06 0.15 0.41 1.0 F F24 1 0.25 1.0 0.83 1.0 F F25 1 0.25 0.0 0.17 1.0 F F26 1 0.75 0.5 0.67 1.0 F F27 1 0.75 0.5 0.33 1.0 F F28 1 0.75 0.83 1.0 1.0 F F29 1 0.75 0.17 0.0 1.0 F F30 1 0.25 0.67 0.5 1.0 F F31 1 0.25 0.33 0.5 1.0 F F32 1 0.25 0.5 0.68 1.0 F F33 1 0.25 0.5 0.32 1.0 F F34 1 0.75 0.0 0.82 1.0 F F35 1 0.75 1.0 0.18 1.0 F F36 1 0.75 0.68 0.5 1.0 F F37 1 0.75 0.32 0.5 1.0 F F38 1 0.25 0.82 0.0 1.0 F F39 1 0.25 0.18 1.0 1.0 F F40 1 0.44 0.15 0.59 1.0 F F41 1 0.44 0.85 0.41 1.0 F F42 1 0.56 0.65 0.91 1.0 F F43 1 0.56 0.35 0.09 1.0 F F44 1 0.56 0.59 0.15 1.0 F F45 1 0.56 0.41 0.85 1.0 F F46 1 0.44 0.91 0.65 1.0 F F47 1 0.44 0.09 0.35 1.0 F F48 1 0.25 0.27 0.76 1.0 F F49 1 0.25 0.73 0.24 1.0 F F50 1 0.75 0.77 0.74 1.0 F F51 1 0.75 0.23 0.26 1.0 F F52 1 0.75 0.76 0.27 1.0 F F53 1 0.75 0.24 0.73 1.0 F F54 1 0.25 0.74 0.77 1.0 F F55 1 0.25 0.26 0.23 1.0 F F56 1 0.0 0.5 0.5 1.0 F F57 1 0.0 0.0 0.0 1.0 F F58 1 0.5 0.5 0.5 1.0 F F59 1 0.5 0.0 0.0 1.0
Li Li 1 8.7 Li 1 3.5 2 67 Li 2 3.5 1 67 3 -180 Th 1 3.0 3 55 2 90 Th 1 3.0 3 55 5 -180 Th 1 5.8 3 73 5 90 Th 2 3.0 4 55 1 0 Th 5 4.6 1 96 3 180 Th 6 4.6 1 96 3 180 Th 1 3.0 7 52 5 124 Th 1 3.0 8 52 5 -124 Th 5 4.6 8 49 9 22 Th 8 4.6 6 49 2 -31 O 13 3.0 5 68 8 70 O 14 3.0 8 68 6 -70 F 9 2.4 13 13 5 113 F 10 2.4 6 65 11 47 F 7 4.2 3 47 5 81 F 14 2.4 8 65 3 48 F 14 2.4 20 72 6 68 F 19 2.8 5 63 3 -130 F 11 2.4 18 31 7 37 F 12 2.4 13 13 17 -81 F 7 2.5 23 56 11 -125 F 4 1.9 8 54 24 -29 F 3 1.9 5 54 19 -2 F 3 1.9 6 54 20 -2 F 7 2.5 19 56 25 -135 F 2 1.9 8 54 20 -29 F 1 1.9 6 54 11 1 F 1 1.9 5 54 12 1 F 1 2.0 11 54 5 -1 F 1 2.0 12 54 6 -1 F 15 3.7 22 40 5 -119 F 21 4.2 6 67 18 33 F 3 2.0 6 55 27 -59 F 3 2.0 5 55 28 -59 F 10 2.5 16 49 18 108 F 9 2.5 17 123 35 7 F 5 2.3 13 13 32 -155 F 6 2.3 31 67 18 44 F 7 2.3 29 67 19 44 F 8 2.3 14 13 30 -155 F 6 2.3 14 13 28 -155 F 5 2.3 27 67 22 44 F 7 2.3 25 67 23 44 F 8 2.3 13 13 26 -155 F 9 2.3 5 7 17 -163 F 10 2.3 6 7 18 -163 F 7 2.3 19 37 43 -144 F 8 2.3 20 37 44 -144 F 6 2.3 21 37 45 -144 F 5 2.3 22 37 46 -144 F 11 2.3 7 7 23 -163 F 12 2.3 8 7 24 -163 F 1 1.7 12 55 11 0 F 4 1.7 26 90 8 -135 F 1 1.7 3 0 5 0 F 4 1.7 2 0 8 -45
Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 6.94 11.31 11.31 90 90 90
Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 31 o o o 0 30 o o o 0 56 o o o 0 33 o o o 0 58 o o o 0 32 o o o 1 35 o - o 1 34 o o - 1 59 o o o 1 28 o - - 1 57 + o o 1 29 o o o 2 37 o o o 2 58 o o o 2 36 o o o 2 26 o o o 2 27 o o o 2 56 + o o 3 24 o - - 3 57 o o o 3 25 o o o 3 38 o - o 3 39 o o - 3 59 o o o 4 40 o o o 4 31 o o o 4 48 o o o 4 32 o o o 4 37 o o o 4 53 o o o 4 58 o o o 4 45 o o o 4 26 o o o 5 33 o o o 5 49 o o o 5 41 o o o 5 30 o o o 5 44 o o o 5 27 o o o 5 58 o o o 5 52 o o o 5 36 o o o 6 54 o o o 6 38 o o + 6 46 o o o 6 24 o o o 6 50 o o o 6 42 o o o 6 28 o o o 6 34 o + o 6 59 o + + 7 47 o o o 7 25 o o o 7 39 o o - 7 55 o o o 7 59 o o o 7 35 o - o 7 43 o o o 7 29 o o o 7 51 o o o 8 34 - o o 8 53 - o o 8 29 - o + 8 21 - o o 8 16 o o o 8 24 o - o 8 57 o o + 8 48 o o o 8 39 o o o 9 20 - o o 9 28 - o - 9 52 - o o 9 35 - o o 9 38 o o o 9 49 o o o 9 57 o + o 9 25 o + o 9 17 o o o 10 26 - o o 10 18 - o o 10 36 - o o 10 50 - o o 10 56 o o o 10 32 o o o 10 30 o o o 10 22 o o o 10 54 o o o 11 51 - o o 11 37 - o o 11 27 - o o 11 19 - o o 11 55 o o o 11 31 o o o 11 23 o o o 11 33 o o o 11 56 o o o 12 17 o - o 12 22 o - o 12 23 o o o 12 16 o o o 12 41 o - o 12 46 o - o 12 47 o o o 12 40 o o o 12 14 o o o 13 45 o o - 13 43 o o o 13 42 o o - 13 44 o o o 13 21 o o - 13 19 o o o 13 18 o o - 13 20 o o o 13 15 o o o 14 41 o - o 14 46 o - o 14 47 o o o 14 40 o o o 15 45 o o - 15 43 o o o 15 42 o o - 15 44 o o o 16 53 - o o 16 22 o - o 16 24 o - o 16 40 o o o 16 23 o o o 16 48 o o o 17 52 - o o 17 49 o o o 17 41 o o o 17 22 o o o 17 25 o + o 17 23 o + o 18 26 o o o 18 50 o o o 18 42 o o o 18 21 o o o 18 54 + o o 18 20 o o + 19 43 o o o 19 51 o o o 19 27 o o o 19 21 o o - 19 55 + o o 19 20 o o o 20 44 o o o 20 28 o o - 20 52 o o o 20 49 + o o 21 53 o o o 21 29 o o + 21 45 o o o 21 48 + o o 22 50 - o o 22 30 o o o 22 54 o o o 22 46 o o o 23 51 - o o 23 47 o o o 23 55 o o o 23 31 o o o 24 38 o o + 24 39 o + o 24 46 o o o 25 38 o - o 25 39 o o - 25 47 o o o 26 36 o o o 26 37 o o o 26 45 o o o 27 36 o o o 27 37 o o o 27 44 o o o 28 34 o + o 28 35 o o + 28 42 o o o 29 34 o o - 29 35 o - o 29 43 o o o 30 32 o o o 30 33 o o o 30 41 o o o 31 32 o o o 31 33 o o o 31 40 o o o 32 56 o o o 32 58 o o o 32 45 o o o 32 48 o o o 32 54 o o o 33 56 o o o 33 58 o o o 33 44 o o o 33 49 o o o 33 55 o o o 34 59 o o + 34 57 + o + 34 46 o - o 34 50 o - o 34 53 o o o 35 59 o + o 35 57 + + o 35 47 o + o 35 51 o + o 35 52 o o o 36 58 o o o 36 56 + o o 36 41 o o o 36 50 o o o 36 52 o o o 37 58 o o o 37 56 + o o 37 40 o o o 37 51 o o o 37 53 o o o 38 57 o + o 38 59 o + o 38 42 o o - 38 49 o o o 38 54 o o - 39 57 o o + 39 59 o o + 39 43 o o + 39 48 o o o 39 55 o o + 40 48 o o o 40 47 o o o 40 46 o - o 40 53 o o o 41 49 o o o 41 52 o o o 41 47 o + o 41 46 o o o 42 54 o o o 42 45 o o o 42 44 o o + 42 50 o o o 43 55 o o o 43 51 o o o 43 45 o o - 43 44 o o o 44 49 o o o 44 52 o o o 45 48 o o o 45 53 o o o 46 54 o o o 46 50 o o o 47 55 o o o 47 51 o o o
6.9 11.3 11.3 90 90 90 Li 0.25 0.50 0.50 Li 0.75 0.00 0.00 Li 0.75 0.50 0.50 Li 0.25 0.00 0.00 Th 0.50 0.35 0.65 Th 0.50 0.65 0.35 Th 0.50 0.85 0.85 Th 0.50 0.15 0.15 Th 0.00 0.16 0.84 Th 0.00 0.84 0.16 Th 0.00 0.66 0.66 Th 0.00 0.34 0.34 Th 0.26 0.00 0.50 Th 0.74 0.50 0.00 O 0.69 0.00 0.50 O 0.31 0.50 0.00 F 0.06 0.09 0.65 F 0.06 0.91 0.35 F 0.94 0.59 0.85 F 0.94 0.41 0.15 F 0.94 0.65 0.09 F 0.94 0.35 0.91 F 0.06 0.85 0.59 F 0.06 0.15 0.41 F 0.25 1.00 0.83 F 0.25 0.00 0.17 F 0.75 0.50 0.67 F 0.75 0.50 0.33 F 0.75 0.83 1.00 F 0.75 0.17 0.00 F 0.25 0.67 0.50 F 0.25 0.33 0.50 F 0.25 0.50 0.68 F 0.25 0.50 0.32 F 0.75 0.00 0.82 F 0.75 1.00 0.18 F 0.75 0.68 0.50 F 0.75 0.32 0.50 F 0.25 0.82 0.00 F 0.25 0.18 1.00 F 0.44 0.15 0.59 F 0.44 0.85 0.41 F 0.56 0.65 0.91 F 0.56 0.35 0.09 F 0.56 0.59 0.15 F 0.56 0.41 0.85 F 0.44 0.91 0.65 F 0.44 0.09 0.35 F 0.25 0.27 0.76 F 0.25 0.73 0.24 F 0.75 0.77 0.74 F 0.75 0.23 0.26 F 0.75 0.76 0.27 F 0.75 0.24 0.73 F 0.25 0.74 0.77 F 0.25 0.26 0.23 F 0.00 0.50 0.50 F 0.00 0.00 0.00 F 0.50 0.50 0.50 F 0.50 0.00 0.00
mb-mp-gap-000134
P42_12 F (2a) [Li]F.[Li] F (2b) [Li]F.[Li] Th (2c) F[Th](F)(F)(F)(F)F.[F].[F] O (2c) [O].[F].[F].[F].[F].[F].[F].[F].[F] Li (4d) [Li]F.[F].[F].[F].[F].[F] Th (4e) F[Th](F)(F)(F)(F)F.[F].[F].[F] Th (4f) F[Th](F)(F)(F)(F)F.[F].[F].[F] F (8g) F[Th](F)(F)(F)F.F[Th](F)(F)F F (8g) F[Th](F)(F)(F)F.F[Th](F)F.[O] F (8g) F[Th](F)(F)(F)F.[O][Th](F)(F)F F (8g) F[Th]F.[Li]F.F[Th].[F] F (8g) F[Th]F.[Li]F.[F].[F].[F].[Th]
K8O24Si8
K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O
data_KSiO3 _symmetry_space_group_name_H-M Cmce _cell_length_a 11.8 _cell_length_b 10.09 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 64 _chemical_formula_structural KSiO3 _chemical_formula_sum 'K16 Si16 O48' _cell_volume 1340.44 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x+1/2, y, -z+1/2' 8 'x+1/2, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x, -y+1/2, z+1/2' 12 'x, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x, y+1/2, -z+1/2' 16 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 8 0.0 0.18 0.97 1.0 K K1 8 0.25 0.24 0.25 1.0 Si Si2 8 0.0 0.01 0.68 1.0 Si Si3 8 0.2 0.0 0.5 1.0 O O4 16 0.11 0.05 0.39 1.0 O O5 16 0.22 0.12 0.97 1.0 O O6 8 0.0 0.04 0.18 1.0 O O7 8 0.0 0.17 0.71 1.0
data_KSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76 _cell_length_b 7.76 _cell_length_c 11.26 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 98.93 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSiO3 _chemical_formula_sum 'K8 Si8 O24' _cell_volume 670.22 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.49 0.99 0.25 1.0 K K1 1 0.01 0.51 0.75 1.0 K K2 1 0.51 0.01 0.75 1.0 K K3 1 0.99 0.49 0.25 1.0 K K4 1 0.32 0.32 0.47 1.0 K K5 1 0.68 0.68 0.53 1.0 K K6 1 0.18 0.18 0.97 1.0 K K7 1 0.82 0.82 0.03 1.0 Si Si8 1 0.99 0.99 0.32 1.0 Si Si9 1 0.01 0.01 0.68 1.0 Si Si10 1 0.51 0.51 0.82 1.0 Si Si11 1 0.49 0.49 0.18 1.0 Si Si12 1 0.8 0.2 0.5 1.0 Si Si13 1 0.3 0.7 0.0 1.0 Si Si14 1 0.2 0.8 0.5 1.0 Si Si15 1 0.7 0.3 0.0 1.0 O O16 1 0.04 0.04 0.18 1.0 O O17 1 0.96 0.96 0.82 1.0 O O18 1 0.46 0.46 0.68 1.0 O O19 1 0.54 0.54 0.32 1.0 O O20 1 0.94 0.16 0.39 1.0 O O21 1 0.84 0.06 0.61 1.0 O O22 1 0.34 0.56 0.89 1.0 O O23 1 0.44 0.66 0.11 1.0 O O24 1 0.06 0.84 0.61 1.0 O O25 1 0.16 0.94 0.39 1.0 O O26 1 0.66 0.44 0.11 1.0 O O27 1 0.56 0.34 0.89 1.0 O O28 1 0.83 0.83 0.29 1.0 O O29 1 0.17 0.17 0.71 1.0 O O30 1 0.67 0.67 0.79 1.0 O O31 1 0.33 0.33 0.21 1.0 O O32 1 0.6 0.16 0.47 1.0 O O33 1 0.84 0.4 0.53 1.0 O O34 1 0.34 0.9 0.97 1.0 O O35 1 0.1 0.66 0.03 1.0 O O36 1 0.4 0.84 0.53 1.0 O O37 1 0.16 0.6 0.47 1.0 O O38 1 0.66 0.1 0.03 1.0 O O39 1 0.9 0.34 0.97 1.0
K K 1 7.4 K 2 5.9 1 90 K 1 5.9 3 51 2 -180 K 2 4.4 3 48 1 30 K 5 3.7 4 50 1 -60 K 2 3.9 3 41 5 171 K 4 3.9 1 41 6 -171 Si 8 3.6 6 43 4 -94 Si 7 3.6 5 43 2 94 Si 6 3.6 7 18 2 111 Si 5 3.6 8 18 4 -111 Si 3 3.7 4 10 6 -151 Si 12 3.1 1 63 8 -81 Si 2 3.7 1 10 5 -151 Si 12 3.1 4 63 8 81 O 5 4.3 12 69 14 69 O 6 4.3 11 69 9 0 O 11 1.6 5 6 6 0 O 12 1.6 6 6 5 0 O 13 1.7 4 50 20 144 O 13 1.7 21 106 3 37 O 11 1.7 19 111 2 -3 O 12 1.7 14 21 20 -39 O 15 1.7 2 50 23 -104 O 15 1.7 25 106 1 -37 O 12 1.7 16 21 24 -94 O 11 1.7 23 104 19 -120 O 9 1.6 8 52 20 0 O 10 1.6 7 52 19 0 O 11 1.6 19 99 28 122 O 12 1.6 20 99 24 -122 O 13 1.6 5 25 22 75 O 13 1.6 33 104 6 3 O 23 2.8 11 121 31 0 O 14 1.6 24 114 12 70 O 15 1.6 6 25 26 -75 O 15 1.6 37 104 5 -3 O 16 1.6 27 114 12 -70 O 28 2.8 11 121 31 0
K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 7.76 7.76 11.26 90 90 98
K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o - 0 36 o o o 0 25 o o o 0 31 o + o 0 16 o + o 0 23 o o o 0 28 o o o 0 19 o o o 0 38 o + o 0 32 o + o 1 33 - o o 1 39 - o o 1 24 o o o 1 30 - o o 1 17 - o o 1 29 o o o 1 18 o o o 1 37 o o o 1 35 o o + 1 22 o o o 2 36 o - o 2 34 o - o 2 29 o o o 2 18 o o o 2 27 o o o 2 30 o - o 2 17 o - o 2 32 o o o 2 21 o o o 2 38 o o + 3 26 o o o 3 39 o o - 3 33 o o o 3 28 o o o 3 19 o o o 3 31 + o o 3 16 + o o 3 20 o o o 3 35 + o o 3 37 + o o 4 25 o - o 4 20 - o o 4 29 o o o 4 37 o o o 4 32 o o o 4 31 o o o 4 19 o o o 4 18 o o o 5 19 o o o 5 30 o o o 5 18 o o o 5 36 o o o 5 33 o o o 5 28 o o o 5 24 + o o 5 21 o + o 6 29 o o o 6 17 - - o 6 16 o o + 6 39 - o o 6 34 o - o 6 27 o o o 6 22 o o o 6 31 o o + 7 30 o o - 7 26 o o o 7 23 o o o 7 38 o + o 7 35 + o o 7 17 o o - 7 16 + + o 7 28 o o o 8 28 o o o 8 20 o + o 8 25 + o o 8 16 + + o 9 17 - - o 9 21 - o o 9 24 o - o 9 29 o o o 10 18 o o o 10 22 o o o 10 27 o o o 10 30 o o o 11 31 o o o 11 23 o o o 11 26 o o o 11 19 o o o 12 32 o o o 12 20 o o o 12 21 o o o 12 33 o o o 13 35 o o o 13 22 o o - 13 23 o o o 13 34 o o - 14 37 o o o 14 25 o o o 14 24 o o o 14 36 o o o 15 38 o o o 15 27 o o - 15 26 o o o 15 39 o o -
7.8 7.8 11.3 90 90 98 K 0.49 0.99 0.25 K 0.01 0.51 0.75 K 0.51 0.01 0.75 K 0.99 0.49 0.25 K 0.32 0.32 0.47 K 0.68 0.68 0.53 K 0.18 0.18 0.97 K 0.82 0.82 0.03 Si 0.99 0.99 0.32 Si 0.01 0.01 0.68 Si 0.51 0.51 0.82 Si 0.49 0.49 0.18 Si 0.80 0.20 0.50 Si 0.30 0.70 0.00 Si 0.20 0.80 0.50 Si 0.70 0.30 0.00 O 0.04 0.04 0.18 O 0.96 0.96 0.82 O 0.46 0.46 0.68 O 0.54 0.54 0.32 O 0.94 0.16 0.39 O 0.84 0.06 0.61 O 0.34 0.56 0.89 O 0.44 0.66 0.11 O 0.06 0.84 0.61 O 0.16 0.94 0.39 O 0.66 0.44 0.11 O 0.56 0.34 0.89 O 0.83 0.83 0.29 O 0.17 0.17 0.71 O 0.67 0.67 0.79 O 0.33 0.33 0.21 O 0.60 0.16 0.47 O 0.84 0.40 0.53 O 0.34 0.90 0.97 O 0.10 0.66 0.03 O 0.40 0.84 0.53 O 0.16 0.60 0.47 O 0.66 0.10 0.03 O 0.90 0.34 0.97
mb-mp-gap-000138
Cmce Si (4d) [O][Si]([O])([O])[O] K (4e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O] O (4f) O=[Si] O (4f) O=[Si] K (4f) [O][K].[O].[O].[O].[O].[O].[O].[O] Si (4f) [O][Si]([O])([O])[O] O (8g) O=[Si] O (8g) [Si]O[Si]
C4H24Cl4K2N4O8P2Pt2
K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O
data_KPH12PtC2N2(ClO2)2 _symmetry_space_group_name_H-M P-1 _cell_length_a 8.27 _cell_length_b 8.88 _cell_length_c 8.95 _cell_angle_alpha 86.01 _cell_angle_beta 69.65 _cell_angle_gamma 85.82 _symmetry_Int_Tables_number 2 _chemical_formula_structural KPH12PtC2N2(ClO2)2 _chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8' _cell_volume 614.25 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 2 0.42 0.22 0.58 1.0 P P1 2 0.18 0.78 0.27 1.0 H H2 2 0.02 0.5 0.25 1.0 H H3 2 0.04 0.77 0.02 1.0 H H4 2 0.14 0.03 0.68 1.0 H H5 2 0.14 0.2 0.47 1.0 H H6 2 0.19 0.37 0.23 1.0 H H7 2 0.21 0.54 0.41 1.0 H H8 2 0.21 0.79 0.85 1.0 H H9 2 0.23 0.9 0.56 1.0 H H10 2 0.24 0.95 0.04 1.0 H H11 2 0.26 0.09 0.34 1.0 H H12 2 0.38 0.56 0.22 1.0 H H13 2 0.4 0.8 0.01 1.0 Pt Pt14 2 0.22 0.52 0.96 1.0 C C15 2 0.24 0.58 0.28 1.0 C C16 2 0.26 0.83 0.05 1.0 N N17 2 0.16 0.49 0.2 1.0 N N18 2 0.18 0.75 0.97 1.0 Cl Cl19 2 0.27 0.25 0.95 1.0 Cl Cl20 2 0.29 0.55 0.68 1.0 O O21 2 0.01 0.2 0.67 1.0 O O22 2 0.23 0.94 0.66 1.0 O O23 2 0.24 0.2 0.37 1.0 O O24 2 0.28 0.87 0.35 1.0
data_KPH12PtC2N2(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27 _cell_length_b 8.88 _cell_length_c 8.95 _cell_angle_alpha 86.01 _cell_angle_beta 69.65 _cell_angle_gamma 85.82 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPH12PtC2N2(ClO2)2 _chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8' _cell_volume 614.25 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.42 0.22 0.58 1.0 K K1 1 0.58 0.78 0.42 1.0 P P2 1 0.18 0.78 0.27 1.0 P P3 1 0.82 0.22 0.73 1.0 H H4 1 0.21 0.54 0.41 1.0 H H5 1 0.79 0.46 0.59 1.0 H H6 1 0.38 0.56 0.22 1.0 H H7 1 0.62 0.44 0.78 1.0 H H8 1 0.4 0.8 0.01 1.0 H H9 1 0.6 0.2 0.99 1.0 H H10 1 0.24 0.95 0.04 1.0 H H11 1 0.76 0.05 0.96 1.0 H H12 1 0.02 0.5 0.25 1.0 H H13 1 0.98 0.5 0.75 1.0 H H14 1 0.19 0.37 0.23 1.0 H H15 1 0.81 0.63 0.77 1.0 H H16 1 0.14 0.03 0.68 1.0 H H17 1 0.86 0.97 0.32 1.0 H H18 1 0.04 0.77 0.02 1.0 H H19 1 0.96 0.23 0.98 1.0 H H20 1 0.21 0.79 0.85 1.0 H H21 1 0.79 0.21 0.15 1.0 H H22 1 0.14 0.2 0.47 1.0 H H23 1 0.86 0.8 0.53 1.0 H H24 1 0.26 0.09 0.34 1.0 H H25 1 0.74 0.91 0.66 1.0 H H26 1 0.23 0.9 0.56 1.0 H H27 1 0.77 0.1 0.44 1.0 Pt Pt28 1 0.22 0.52 0.96 1.0 Pt Pt29 1 0.78 0.48 0.04 1.0 C C30 1 0.24 0.58 0.28 1.0 C C31 1 0.76 0.42 0.72 1.0 C C32 1 0.26 0.83 0.05 1.0 C C33 1 0.74 0.17 0.95 1.0 N N34 1 0.16 0.49 0.2 1.0 N N35 1 0.84 0.51 0.8 1.0 N N36 1 0.18 0.75 0.97 1.0 N N37 1 0.82 0.25 0.03 1.0 Cl Cl38 1 0.27 0.25 0.95 1.0 Cl Cl39 1 0.73 0.75 0.05 1.0 Cl Cl40 1 0.29 0.55 0.68 1.0 Cl Cl41 1 0.71 0.45 0.32 1.0 O O42 1 0.28 0.87 0.35 1.0 O O43 1 0.72 0.13 0.65 1.0 O O44 1 0.99 0.8 0.33 1.0 O O45 1 0.01 0.2 0.67 1.0 O O46 1 0.24 0.2 0.37 1.0 O O47 1 0.76 0.8 0.63 1.0 O O48 1 0.23 0.94 0.66 1.0 O O49 1 0.77 0.06 0.34 1.0
K K 1 5.2 P 2 3.9 1 82 P 1 3.9 2 82 3 -180 H 3 2.4 1 14 2 -154 H 4 2.4 2 14 1 154 H 5 1.8 3 69 2 -69 H 6 1.8 4 69 1 69 H 3 2.4 7 69 5 -175 H 4 2.4 8 69 6 175 H 9 1.8 3 68 7 174 H 10 1.8 4 68 8 -174 H 5 2.5 3 74 7 -93 H 6 2.5 4 74 8 93 H 13 1.7 5 67 7 61 H 14 1.7 6 67 8 -61 H 1 2.9 15 81 5 118 H 2 2.9 16 81 6 -118 H 11 2.5 3 72 9 94 H 12 2.5 4 72 10 -94 H 2 4.0 8 63 5 74 H 1 4.0 7 63 6 -74 H 17 2.3 15 4 1 127 H 18 2.3 16 4 2 -127 H 23 1.6 15 79 17 -37 H 24 1.6 16 79 18 37 H 21 2.7 2 46 3 -32 H 22 2.7 1 46 4 32 Pt 21 2.6 8 45 10 -22 Pt 22 2.6 7 45 9 22 C 7 1.1 5 36 3 -44 C 8 1.1 6 36 4 44 C 9 1.1 11 36 3 44 C 10 1.1 12 36 4 -44 N 13 1.0 15 37 31 41 N 14 1.0 16 37 32 -41 N 21 1.0 29 49 27 166 N 22 1.0 30 49 28 -166 Cl 29 2.3 10 43 1 54 Cl 30 2.3 9 43 2 -54 Cl 29 2.3 21 65 5 17 Cl 30 2.3 22 65 6 -17 O 3 1.5 27 28 31 -104 O 4 1.5 28 28 32 104 O 24 1.7 18 50 26 -168 O 23 1.7 17 50 25 168 O 25 1.0 23 38 15 36 O 26 1.0 24 38 16 -36 O 27 1.0 21 43 43 -156 O 28 1.0 22 43 44 156
K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 8.27 8.88 8.95 86 69 85
K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 0 46 o o o 0 45 o o o 0 24 o o o 0 22 o o o 0 16 o o o 0 48 o - o 0 26 o - o 0 40 o o o 0 38 o o o 0 49 o o o 0 27 o o o 0 43 o o o 0 41 o o o 1 40 o o o 1 42 o o o 1 48 o o o 1 26 o o o 1 41 o o o 1 39 o o o 1 49 o + o 1 27 o + o 1 47 o o o 1 44 o o o 1 25 o o o 1 23 o o o 1 17 o o o 2 44 - o o 2 30 o o o 2 32 o o o 2 42 o o o 3 43 o o o 3 33 o o o 3 31 o o o 3 45 + o o 4 30 o o o 4 40 o o o 5 31 o o o 5 41 o o o 6 30 o o o 7 31 o o o 8 32 o o o 8 39 o o o 9 33 o o o 9 38 o o o 10 32 o o o 10 38 o + - 11 33 o o o 11 39 o - + 12 34 o o o 12 28 o o - 12 41 - o o 13 35 o o o 13 29 o o + 13 40 + o o 14 34 o o o 14 28 o o - 14 38 o o - 15 35 o o o 15 29 o o + 15 39 o o + 16 48 o - o 16 45 o o o 17 49 o + o 17 44 o o o 18 36 o o - 18 28 o o - 18 39 - o o 19 37 o o + 19 29 o o + 19 38 + o o 20 36 o o o 20 28 o o o 20 40 o o o 21 37 o o o 21 29 o o o 21 41 o o o 22 46 o o o 22 45 o o o 23 47 o o o 23 44 o o o 24 46 o o o 25 47 o o o 26 48 o o o 26 42 o o o 27 49 o o o 27 43 o o o 28 34 o o + 28 36 o o o 28 38 o o o 28 40 o o o 29 41 o o o 29 39 o o o 29 37 o o o 29 35 o o -
8.3 8.9 9.0 86 69 85 K 0.42 0.22 0.58 K 0.58 0.78 0.42 P 0.18 0.78 0.27 P 0.82 0.22 0.73 H 0.21 0.54 0.41 H 0.79 0.46 0.59 H 0.38 0.56 0.22 H 0.62 0.44 0.78 H 0.40 0.80 0.01 H 0.60 0.20 0.99 H 0.24 0.95 0.04 H 0.76 0.05 0.96 H 0.02 0.50 0.25 H 0.98 0.50 0.75 H 0.19 0.37 0.23 H 0.81 0.63 0.77 H 0.14 0.03 0.68 H 0.86 0.97 0.32 H 0.04 0.77 0.02 H 0.96 0.23 0.98 H 0.21 0.79 0.85 H 0.79 0.21 0.15 H 0.14 0.20 0.47 H 0.86 0.80 0.53 H 0.26 0.09 0.34 H 0.74 0.91 0.66 H 0.23 0.90 0.56 H 0.77 0.10 0.44 Pt 0.22 0.52 0.96 Pt 0.78 0.48 0.04 C 0.24 0.58 0.28 C 0.76 0.42 0.72 C 0.26 0.83 0.05 C 0.74 0.17 0.95 N 0.16 0.49 0.20 N 0.84 0.51 0.80 N 0.18 0.75 0.97 N 0.82 0.25 0.03 Cl 0.27 0.25 0.95 Cl 0.73 0.75 0.05 Cl 0.29 0.55 0.68 Cl 0.71 0.45 0.32 O 0.28 0.87 0.35 O 0.72 0.13 0.65 O 0.99 0.80 0.33 O 0.01 0.20 0.67 O 0.24 0.20 0.37 O 0.76 0.80 0.63 O 0.23 0.94 0.66 O 0.77 0.06 0.34
mb-mp-gap-000142
P-1 O (2i) O O (2i) O C (2i) [CH2][N] C (2i) [CH2][N] H (2i) [CH] H (2i) [CH] H (2i) [CH] H (2i) [CH] P (2i) [C]P(=O)([O])[C] O (2i) [H].[H].O=[P] O (2i) [H].[H].O=[P] Cl (2i) [H].[H].[H].[H].Cl[Pt].[K] Cl (2i) [H].[H].[H].[H].Cl[Pt].[K] K (2i) [H].[O][K].[O].[Cl].[Cl].[Cl].[OH].[OH].[OH] N (2i) [NH2] N (2i) [NH2] H (2i) [NH] H (2i) [NH] H (2i) [NH] H (2i) [NH] Pt (2i) [N][Pt](Cl)(Cl)[N] H (2i) [OH] H (2i) [OH] H (2i) [OH] H (2i) [OH]
Cu20O56Si16
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
data_Cu5(Si2O7)2 _symmetry_space_group_name_H-M Pbca _cell_length_a 5.57 _cell_length_b 20.02 _cell_length_c 9.48 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 61 _chemical_formula_structural Cu5(Si2O7)2 _chemical_formula_sum 'Cu20 Si16 O56' _cell_volume 1057.44 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z' 6 '-x+1/2, y+1/2, z' 7 '-x, y+1/2, -z+1/2' 8 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 8 0.03 0.5 0.68 1.0 Si Si1 8 0.08 0.64 0.44 1.0 Si Si2 8 0.08 0.65 0.91 1.0 Cu Cu3 8 0.18 0.24 0.25 1.0 Cu Cu4 4 0.0 0.0 0.5 1.0 O O5 8 0.07 0.67 0.28 1.0 O O6 8 0.07 0.7 0.77 1.0 O O7 8 0.1 0.57 0.86 1.0 O O8 8 0.1 0.56 0.46 1.0 O O9 8 0.15 0.53 0.16 1.0 O O10 8 0.17 0.17 0.51 1.0 O O11 8 0.17 0.17 0.99 1.0
data_Cu5(Si2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57 _cell_length_b 9.48 _cell_length_c 20.02 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu5(Si2O7)2 _chemical_formula_sum 'Cu20 Si16 O56' _cell_volume 1057.44 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.82 0.75 0.24 1.0 Cu Cu1 1 0.68 0.25 0.76 1.0 Cu Cu2 1 0.32 0.25 0.26 1.0 Cu Cu3 1 0.18 0.75 0.74 1.0 Cu Cu4 1 0.18 0.25 0.76 1.0 Cu Cu5 1 0.32 0.75 0.24 1.0 Cu Cu6 1 0.68 0.75 0.74 1.0 Cu Cu7 1 0.82 0.25 0.26 1.0 Cu Cu8 1 0.47 0.68 1.0 1.0 Cu Cu9 1 0.03 0.18 0.0 1.0 Cu Cu10 1 0.97 0.32 0.5 1.0 Cu Cu11 1 0.53 0.82 0.5 1.0 Cu Cu12 1 0.53 0.32 0.0 1.0 Cu Cu13 1 0.97 0.82 1.0 1.0 Cu Cu14 1 0.03 0.68 0.5 1.0 Cu Cu15 1 0.47 0.18 0.5 1.0 Cu Cu16 1 0.5 0.0 0.0 1.0 Cu Cu17 1 0.0 0.5 0.0 1.0 Cu Cu18 1 0.0 0.0 0.5 1.0 Cu Cu19 1 0.5 0.5 0.5 1.0 Si Si20 1 0.08 0.94 0.14 1.0 Si Si21 1 0.42 0.44 0.86 1.0 Si Si22 1 0.58 0.06 0.36 1.0 Si Si23 1 0.92 0.56 0.64 1.0 Si Si24 1 0.92 0.06 0.86 1.0 Si Si25 1 0.58 0.56 0.14 1.0 Si Si26 1 0.42 0.94 0.64 1.0 Si Si27 1 0.08 0.44 0.36 1.0 Si Si28 1 0.58 0.09 0.15 1.0 Si Si29 1 0.92 0.59 0.85 1.0 Si Si30 1 0.08 0.91 0.35 1.0 Si Si31 1 0.42 0.41 0.65 1.0 Si Si32 1 0.42 0.91 0.85 1.0 Si Si33 1 0.08 0.41 0.15 1.0 Si Si34 1 0.92 0.09 0.65 1.0 Si Si35 1 0.58 0.59 0.35 1.0 O O36 1 0.07 0.78 0.17 1.0 O O37 1 0.43 0.28 0.83 1.0 O O38 1 0.57 0.22 0.33 1.0 O O39 1 0.93 0.72 0.67 1.0 O O40 1 0.93 0.22 0.83 1.0 O O41 1 0.57 0.72 0.17 1.0 O O42 1 0.43 0.78 0.67 1.0 O O43 1 0.07 0.28 0.33 1.0 O O44 1 0.1 0.96 0.06 1.0 O O45 1 0.4 0.46 0.94 1.0 O O46 1 0.6 0.04 0.44 1.0 O O47 1 0.9 0.54 0.56 1.0 O O48 1 0.9 0.04 0.94 1.0 O O49 1 0.6 0.54 0.06 1.0 O O50 1 0.4 0.96 0.56 1.0 O O51 1 0.1 0.46 0.44 1.0 O O52 1 0.33 0.01 0.17 1.0 O O53 1 0.17 0.51 0.83 1.0 O O54 1 0.83 0.99 0.33 1.0 O O55 1 0.67 0.49 0.67 1.0 O O56 1 0.67 0.99 0.83 1.0 O O57 1 0.83 0.49 0.17 1.0 O O58 1 0.17 0.01 0.67 1.0 O O59 1 0.33 0.51 0.33 1.0 O O60 1 0.83 0.01 0.17 1.0 O O61 1 0.67 0.51 0.83 1.0 O O62 1 0.33 0.99 0.33 1.0 O O63 1 0.17 0.49 0.67 1.0 O O64 1 0.17 0.99 0.83 1.0 O O65 1 0.33 0.49 0.17 1.0 O O66 1 0.67 0.01 0.67 1.0 O O67 1 0.83 0.51 0.33 1.0 O O68 1 0.57 0.23 0.2 1.0 O O69 1 0.93 0.73 0.8 1.0 O O70 1 0.07 0.77 0.3 1.0 O O71 1 0.43 0.27 0.7 1.0 O O72 1 0.43 0.77 0.8 1.0 O O73 1 0.07 0.27 0.2 1.0 O O74 1 0.93 0.23 0.7 1.0 O O75 1 0.57 0.73 0.3 1.0 O O76 1 0.6 0.14 0.07 1.0 O O77 1 0.9 0.64 0.93 1.0 O O78 1 0.1 0.86 0.43 1.0 O O79 1 0.4 0.36 0.57 1.0 O O80 1 0.4 0.86 0.93 1.0 O O81 1 0.1 0.36 0.07 1.0 O O82 1 0.9 0.14 0.57 1.0 O O83 1 0.6 0.64 0.43 1.0 O O84 1 0.35 0.16 0.97 1.0 O O85 1 0.15 0.66 0.03 1.0 O O86 1 0.85 0.84 0.53 1.0 O O87 1 0.65 0.34 0.47 1.0 O O88 1 0.65 0.84 0.03 1.0 O O89 1 0.85 0.34 0.97 1.0 O O90 1 0.15 0.16 0.47 1.0 O O91 1 0.35 0.66 0.53 1.0
Cu Cu 1 11.6 Cu 1 5.6 2 61 Cu 2 5.5 3 78 1 60 Cu 2 2.8 4 61 3 -83 Cu 1 2.8 3 59 4 -76 Cu 4 2.8 2 61 5 -180 Cu 3 2.8 1 59 6 -180 Cu 7 5.4 4 77 2 -76 Cu 3 5.5 8 107 6 89 Cu 8 4.9 2 16 3 155 Cu 7 4.9 4 80 11 49 Cu 10 3.1 3 72 8 -25 Cu 9 3.1 7 76 4 -156 Cu 12 3.1 4 67 6 -2 Cu 11 3.1 3 54 8 -151 Cu 13 3.0 10 62 3 90 Cu 10 3.0 13 68 17 -177 Cu 16 3.1 3 84 5 61 Cu 16 3.0 12 0 15 91 Si 6 3.0 1 116 18 -70 Si 5 3.0 2 62 9 2 Si 8 3.0 3 62 16 35 Si 7 3.0 11 12 20 -157 Si 2 3.0 22 99 5 -114 Si 1 3.0 6 62 13 -2 Si 4 3.0 7 62 12 -35 Si 3 3.0 15 12 20 157 Si 8 3.1 3 64 17 -9 Si 7 3.1 22 48 14 41 Si 6 3.1 15 38 12 -84 Si 5 3.1 2 64 20 -9 Si 4 3.1 7 64 9 40 Si 3 3.1 18 12 26 103 Si 2 3.1 11 38 16 84 Si 1 3.1 6 64 20 9 O 21 1.7 6 36 34 23 O 22 1.7 2 36 5 44 O 23 1.7 3 36 8 44 O 24 1.7 7 36 27 75 O 25 1.7 2 36 38 -103 O 26 1.7 6 36 1 -44 O 27 1.7 7 36 4 -44 O 28 1.7 3 36 39 -103 O 21 1.6 37 120 42 82 O 22 1.6 9 35 38 25 O 23 1.6 16 33 39 156 O 24 1.6 11 35 20 -48 O 25 1.6 41 120 38 -82 O 26 1.6 13 35 42 -25 O 27 1.6 12 33 43 -156 O 28 1.6 15 35 20 48 O 29 1.6 3 70 17 -61 O 22 1.7 38 103 46 -116 O 1 3.0 12 46 36 179 O 32 1.6 24 18 40 -54 O 33 1.6 7 70 43 -117 O 26 1.7 42 103 50 116 O 5 3.0 19 27 16 -105 O 36 1.6 28 18 44 54 O 29 1.6 53 114 8 81 O 30 1.6 22 19 38 54 O 31 1.6 55 21 6 -101 O 32 1.6 4 37 56 -178 O 33 1.6 57 114 4 -81 O 34 1.6 26 19 42 -54 O 35 1.6 59 21 2 101 O 36 1.6 8 37 60 178 O 29 1.7 8 32 3 37 O 30 1.7 7 32 40 66 O 31 1.7 6 32 37 66 O 32 1.7 5 32 2 37 O 33 1.7 4 32 7 -37 O 34 1.7 3 32 44 -66 O 35 1.7 2 32 41 -66 O 36 1.7 1 32 6 -37 O 29 1.6 17 33 13 -19 O 30 1.6 14 23 62 -53 O 31 1.6 15 23 63 -53 O 32 1.6 20 33 16 -19 O 33 1.6 9 23 65 53 O 34 1.6 18 33 10 19 O 35 1.6 11 23 67 53 O 36 1.6 20 33 12 19 O 46 2.9 38 64 49 -48 O 18 1.9 50 51 45 -1 O 12 1.9 51 92 48 -49 O 20 1.9 16 38 11 36 O 50 2.9 42 64 86 72 O 46 2.8 49 32 78 -25 O 19 1.9 16 34 47 -103 O 20 1.9 12 38 15 -36
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.57 9.48 20.02 90 90 90
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 41 o o o 0 75 o o o 0 36 + o o 0 70 + o o 1 71 o o o 1 37 o o o 1 74 o o o 1 40 o o o 2 73 o o o 2 43 o o o 2 68 o o o 2 38 o o o 3 39 - o o 3 69 - o o 3 42 o o o 3 72 o o o 4 74 - o o 4 40 - o o 4 71 o o o 4 37 o o o 5 36 o o o 5 70 o o o 5 41 o o o 5 75 o o o 6 42 o o o 6 72 o o o 6 39 o o o 6 69 o o o 7 68 o o o 7 38 o o o 7 73 + o o 7 43 + o o 8 85 o o + 8 80 o o o 8 49 o o + 8 88 o o + 9 48 - o - 9 89 - o - 9 84 o o - 9 81 o o o 10 82 o o o 10 87 o o o 10 90 + o o 10 51 + o o 11 91 o o o 11 50 o o o 11 83 o o o 11 86 o o o 12 84 o o - 12 45 o o - 12 76 o o o 12 89 o o - 13 77 o o o 13 88 o o + 13 85 + o + 13 44 + o + 14 47 - o o 14 86 - o o 14 91 o o o 14 78 o o o 15 90 o o o 15 79 o o o 15 46 o o o 15 87 o o o 16 80 o - - 16 84 o o - 16 88 o - o 16 76 o o o 17 89 - o - 17 77 - o - 17 81 o o o 17 85 o o o 18 86 - - o 18 82 - o o 18 78 o - o 18 90 o o o 19 79 o o o 19 91 o o o 19 87 o o o 19 83 o o o 20 36 o o o 20 60 - + o 20 44 o o o 20 52 o + o 21 53 o o o 21 45 o o o 21 37 o o o 21 61 o o o 22 62 o - o 22 38 o o o 22 54 o - o 22 46 o o o 23 47 o o o 23 55 o o o 23 63 + o o 23 39 o o o 24 56 o - o 24 48 o o o 24 64 + - o 24 40 o o o 25 65 o o o 25 41 o o o 25 49 o o o 25 57 o o o 26 50 o o o 26 58 o + o 26 42 o o o 26 66 o + o 27 43 o o o 27 67 - o o 27 59 o o o 27 51 o o o 28 52 o o o 28 68 o o o 28 60 o o o 28 76 o o o 29 61 o o o 29 77 o o o 29 53 + o o 29 69 o o o 30 70 o o o 30 54 - o o 30 78 o o o 30 62 o o o 31 79 o o o 31 63 o o o 31 71 o o o 31 55 o o o 32 80 o o o 32 64 o o o 32 72 o o o 32 56 o o o 33 73 o o o 33 57 - o o 33 81 o o o 33 65 o o o 34 66 o o o 34 82 o o o 34 58 + o o 34 74 o o o 35 59 o o o 35 75 o o o 35 67 o o o 35 83 o o o
5.6 9.5 20.0 90 90 90 Cu 0.82 0.75 0.24 Cu 0.68 0.25 0.76 Cu 0.32 0.25 0.26 Cu 0.18 0.75 0.74 Cu 0.18 0.25 0.76 Cu 0.32 0.75 0.24 Cu 0.68 0.75 0.74 Cu 0.82 0.25 0.26 Cu 0.47 0.68 1.00 Cu 0.03 0.18 0.00 Cu 0.97 0.32 0.50 Cu 0.53 0.82 0.50 Cu 0.53 0.32 0.00 Cu 0.97 0.82 1.00 Cu 0.03 0.68 0.50 Cu 0.47 0.18 0.50 Cu 0.50 0.00 0.00 Cu 0.00 0.50 0.00 Cu 0.00 0.00 0.50 Cu 0.50 0.50 0.50 Si 0.08 0.94 0.14 Si 0.42 0.44 0.86 Si 0.58 0.06 0.36 Si 0.92 0.56 0.64 Si 0.92 0.06 0.86 Si 0.58 0.56 0.14 Si 0.42 0.94 0.64 Si 0.08 0.44 0.36 Si 0.58 0.09 0.15 Si 0.92 0.59 0.85 Si 0.08 0.91 0.35 Si 0.42 0.41 0.65 Si 0.42 0.91 0.85 Si 0.08 0.41 0.15 Si 0.92 0.09 0.65 Si 0.58 0.59 0.35 O 0.07 0.78 0.17 O 0.43 0.28 0.83 O 0.57 0.22 0.33 O 0.93 0.72 0.67 O 0.93 0.22 0.83 O 0.57 0.72 0.17 O 0.43 0.78 0.67 O 0.07 0.28 0.33 O 0.10 0.96 0.06 O 0.40 0.46 0.94 O 0.60 0.04 0.44 O 0.90 0.54 0.56 O 0.90 0.04 0.94 O 0.60 0.54 0.06 O 0.40 0.96 0.56 O 0.10 0.46 0.44 O 0.33 0.01 0.17 O 0.17 0.51 0.83 O 0.83 0.99 0.33 O 0.67 0.49 0.67 O 0.67 0.99 0.83 O 0.83 0.49 0.17 O 0.17 0.01 0.67 O 0.33 0.51 0.33 O 0.83 0.01 0.17 O 0.67 0.51 0.83 O 0.33 0.99 0.33 O 0.17 0.49 0.67 O 0.17 0.99 0.83 O 0.33 0.49 0.17 O 0.67 0.01 0.67 O 0.83 0.51 0.33 O 0.57 0.23 0.20 O 0.93 0.73 0.80 O 0.07 0.77 0.30 O 0.43 0.27 0.70 O 0.43 0.77 0.80 O 0.07 0.27 0.20 O 0.93 0.23 0.70 O 0.57 0.73 0.30 O 0.60 0.14 0.07 O 0.90 0.64 0.93 O 0.10 0.86 0.43 O 0.40 0.36 0.57 O 0.40 0.86 0.93 O 0.10 0.36 0.07 O 0.90 0.14 0.57 O 0.60 0.64 0.43 O 0.35 0.16 0.97 O 0.15 0.66 0.03 O 0.85 0.84 0.53 O 0.65 0.34 0.47 O 0.65 0.84 0.03 O 0.85 0.34 0.97 O 0.15 0.16 0.47 O 0.35 0.66 0.53
mb-mp-gap-000148
Pbca Cu (4b) [O][Cu]([O])([O])[O].[O].[O] O (8c) [Cu]O[Cu].[Cu] Cu (8c) [O][Cu]([O])([O])([O])[O] Cu (8c) [O][Cu]([O])([O])[O] Si (8c) [O][Si]([O])([O])[O] Si (8c) [O][Si]([O])([O])[O] O (8c) [Si]O[Cu] O (8c) [Si]O[Cu].[Cu] O (8c) [Si]O[Cu].[Cu] O (8c) [Si]O[Cu][Cu] O (8c) [Si]O[Si] O (8c) [Si]O[Si]
S36Sb16Sm12
Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S
data_Sm3Sb4S9 _symmetry_space_group_name_H-M Pnma _cell_length_a 15.86 _cell_length_b 3.85 _cell_length_c 24.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural Sm3Sb4S9 _chemical_formula_sum 'Sm12 Sb16 S36' _cell_volume 1501.79 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 4 0.04 0.25 0.27 1.0 Sm Sm1 4 0.13 0.25 0.44 1.0 Sm Sm2 4 0.17 0.75 0.82 1.0 Sb Sb3 4 0.04 0.75 0.09 1.0 Sb Sb4 4 0.1 0.25 0.6 1.0 Sb Sb5 4 0.15 0.25 1.0 1.0 Sb Sb6 4 0.23 0.75 0.18 1.0 S S7 4 0.05 0.75 0.36 1.0 S S8 4 0.05 0.25 0.79 1.0 S S9 4 0.06 0.75 0.53 1.0 S S10 4 0.07 0.75 0.92 1.0 S S11 4 0.13 0.25 0.16 1.0 S S12 4 0.13 0.75 0.69 1.0 S S13 4 0.2 0.75 0.27 1.0 S S14 4 0.25 0.75 0.4 1.0 S S15 4 0.25 0.25 0.52 1.0
data_Sm3Sb4S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85 _cell_length_b 15.86 _cell_length_c 24.59 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Sb4S9 _chemical_formula_sum 'Sm12 Sb16 S36' _cell_volume 1501.79 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.75 0.37 0.06 1.0 Sm Sm1 1 0.75 0.87 0.44 1.0 Sm Sm2 1 0.25 0.63 0.94 1.0 Sm Sm3 1 0.25 0.13 0.56 1.0 Sm Sm4 1 0.75 0.17 0.18 1.0 Sm Sm5 1 0.75 0.67 0.32 1.0 Sm Sm6 1 0.25 0.83 0.82 1.0 Sm Sm7 1 0.25 0.33 0.68 1.0 Sm Sm8 1 0.75 0.46 0.23 1.0 Sm Sm9 1 0.75 0.96 0.27 1.0 Sm Sm10 1 0.25 0.54 0.77 1.0 Sm Sm11 1 0.25 0.04 0.73 1.0 Sb Sb12 1 0.75 0.35 0.5 1.0 Sb Sb13 1 0.75 0.85 1.0 1.0 Sb Sb14 1 0.25 0.65 0.5 1.0 Sb Sb15 1 0.25 0.15 0.0 1.0 Sb Sb16 1 0.75 0.04 0.91 1.0 Sb Sb17 1 0.75 0.54 0.59 1.0 Sb Sb18 1 0.25 0.96 0.09 1.0 Sb Sb19 1 0.25 0.46 0.41 1.0 Sb Sb20 1 0.75 0.4 0.9 1.0 Sb Sb21 1 0.75 0.9 0.6 1.0 Sb Sb22 1 0.25 0.6 0.1 1.0 Sb Sb23 1 0.25 0.1 0.4 1.0 Sb Sb24 1 0.75 0.23 0.82 1.0 Sb Sb25 1 0.75 0.73 0.68 1.0 Sb Sb26 1 0.25 0.77 0.18 1.0 Sb Sb27 1 0.25 0.27 0.32 1.0 S S28 1 0.75 0.25 0.6 1.0 S S29 1 0.75 0.75 0.9 1.0 S S30 1 0.25 0.75 0.4 1.0 S S31 1 0.25 0.25 0.1 1.0 S S32 1 0.75 0.05 0.64 1.0 S S33 1 0.75 0.55 0.86 1.0 S S34 1 0.25 0.95 0.36 1.0 S S35 1 0.25 0.45 0.14 1.0 S S36 1 0.75 0.45 0.71 1.0 S S37 1 0.75 0.95 0.79 1.0 S S38 1 0.25 0.55 0.29 1.0 S S39 1 0.25 0.05 0.21 1.0 S S40 1 0.75 0.2 0.73 1.0 S S41 1 0.75 0.7 0.77 1.0 S S42 1 0.25 0.8 0.27 1.0 S S43 1 0.25 0.3 0.23 1.0 S S44 1 0.75 0.07 0.08 1.0 S S45 1 0.75 0.57 0.42 1.0 S S46 1 0.25 0.93 0.92 1.0 S S47 1 0.25 0.43 0.58 1.0 S S48 1 0.75 0.06 0.47 1.0 S S49 1 0.75 0.56 0.03 1.0 S S50 1 0.25 0.94 0.53 1.0 S S51 1 0.25 0.44 0.97 1.0 S S52 1 0.75 0.25 0.98 1.0 S S53 1 0.75 0.75 0.52 1.0 S S54 1 0.25 0.75 0.02 1.0 S S55 1 0.25 0.25 0.48 1.0 S S56 1 0.75 0.13 0.31 1.0 S S57 1 0.75 0.63 0.19 1.0 S S58 1 0.25 0.87 0.69 1.0 S S59 1 0.25 0.37 0.81 1.0 S S60 1 0.75 0.37 0.34 1.0 S S61 1 0.75 0.87 0.16 1.0 S S62 1 0.25 0.63 0.66 1.0 S S63 1 0.25 0.13 0.84 1.0
Sm Sm 1 12.1 Sm 2 13.0 1 121 Sm 3 12.1 2 59 1 0 Sm 1 4.2 4 32 2 161 Sm 2 4.2 1 7 5 0 Sm 3 4.2 2 32 6 -162 Sm 4 4.2 3 7 7 0 Sm 6 4.1 1 20 5 0 Sm 2 4.4 6 67 9 -180 Sm 8 4.1 3 20 7 0 Sm 4 4.4 8 67 11 180 Sb 4 4.3 8 68 6 18 Sb 3 4.3 7 68 11 151 Sb 2 4.3 6 68 13 -29 Sb 1 4.3 5 68 9 -151 Sb 12 4.8 8 105 11 -24 Sb 15 3.3 13 47 8 52 Sb 10 4.8 6 105 9 24 Sb 13 3.3 15 47 6 -52 Sb 3 4.3 11 60 17 19 Sb 2 4.1 15 74 18 -56 Sb 1 4.3 9 60 19 -19 Sb 4 4.1 13 74 20 56 Sb 21 3.1 17 39 12 -24 Sb 22 3.1 18 39 11 24 Sb 23 3.1 19 39 10 24 Sb 24 3.1 20 39 9 -24 S 4 2.8 8 45 13 46 S 3 2.8 7 45 14 -46 S 2 2.8 6 45 15 -46 S 1 2.8 5 45 16 46 S 4 3.0 12 43 29 65 S 21 2.5 3 43 11 50 S 2 3.0 10 43 31 -65 S 23 2.5 1 43 9 -50 S 11 2.8 8 45 18 -49 S 7 2.9 30 91 26 -74 S 9 2.8 6 45 20 49 S 5 2.9 32 91 28 74 S 25 2.5 8 42 29 -17 S 26 2.5 7 42 30 17 S 27 2.5 6 42 31 17 S 28 2.5 5 42 32 -17 S 16 3.0 5 36 32 179 S 20 2.6 15 53 6 40 S 14 3.0 7 36 30 -179 S 18 2.6 13 53 8 -40 S 24 2.7 4 53 33 -12 S 23 2.7 1 44 36 173 S 22 2.7 2 53 35 12 S 21 2.7 3 44 34 -173 S 21 3.0 52 79 17 -27 S 15 2.6 2 39 22 -35 S 23 3.0 50 79 19 27 S 13 2.6 4 39 24 35 S 28 2.9 24 58 5 -25 S 9 2.9 27 21 23 93 S 26 2.9 22 58 7 25 S 11 2.9 25 21 21 -93 S 28 2.6 9 41 20 -51 S 27 2.6 10 41 19 51 S 26 2.6 11 41 18 51 S 25 2.6 12 41 17 -51
Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.85 15.86 24.59 90 90 90
Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 31 o o o 0 31 + o o 0 51 o o - 0 51 + o - 0 35 o o o 0 35 + o o 0 52 o o - 0 49 o o o 1 30 o o o 1 30 + o o 1 34 o o o 1 34 + o o 1 50 o o o 1 50 + o o 1 53 o o o 1 48 o + o 2 33 - o o 2 33 o o o 2 49 - o + 2 49 o o + 2 29 - o o 2 29 o o o 2 51 o o o 2 54 o o + 3 48 - o o 3 48 o o o 3 32 - o o 3 32 o o o 3 28 - o o 3 28 o o o 3 50 o - o 3 55 o o o 4 39 o o o 4 39 + o o 4 31 o o o 4 31 + o o 4 43 o o o 4 43 + o o 4 44 o o o 4 56 o o o 5 38 o o o 5 38 + o o 5 42 o o o 5 42 + o o 5 30 o o o 5 30 + o o 5 57 o o o 5 45 o o o 6 41 - o o 6 41 o o o 6 29 - o o 6 29 o o o 6 37 - o o 6 37 o o o 6 58 o o o 6 46 o o o 7 28 - o o 7 28 o o o 7 40 - o o 7 40 o o o 7 36 - o o 7 36 o o o 7 47 o o o 7 59 o o o 8 43 o o o 8 43 + o o 8 35 o o o 8 35 + o o 8 38 o o o 8 38 + o o 8 60 o o o 8 57 o o o 9 42 o o o 9 42 + o o 9 34 o o o 9 34 + o o 9 39 o + o 9 39 + + o 9 61 o o o 9 56 o + o 10 36 - o o 10 36 o o o 10 41 - o o 10 41 o o o 10 33 - o o 10 33 o o o 10 59 o o o 10 62 o o o 11 37 - - o 11 37 o - o 11 40 - o o 11 40 o o o 11 32 - o o 11 32 o o o 11 58 o - o 11 63 o o o 12 55 o o o 12 55 + o o 12 47 o o o 12 47 + o o 12 28 o o o 13 54 o o + 13 54 + o + 13 46 o o o 13 46 + o o 13 29 o o o 14 45 - o o 14 45 o o o 14 53 - o o 14 53 o o o 14 30 o o o 15 44 - o o 15 44 o o o 15 52 - o - 15 52 o o - 15 31 o o o 16 46 o - o 16 46 + - o 16 63 o o o 16 63 + o o 16 37 o - o 17 47 o o o 17 47 + o o 17 62 o o o 17 62 + o o 17 36 o o o 18 61 - o o 18 61 o o o 18 44 - + o 18 44 o + o 18 39 o + o 19 60 - o o 19 60 o o o 19 45 - o o 19 45 o o o 19 38 o o o 20 59 o o o 20 59 + o o 20 51 o o o 20 51 + o o 20 24 o o o 20 52 o o o 20 33 o o o 21 58 o o o 21 58 + o o 21 50 o o o 21 50 + o o 21 53 o o o 21 25 o o o 21 32 o + o 22 49 - o o 22 49 o o o 22 57 - o o 22 57 o o o 22 35 o o o 22 54 o o o 22 26 o o o 23 48 - o o 23 48 o o o 23 56 - o o 23 56 o o o 23 34 o - o 23 27 o o o 23 55 o o o 24 63 o o o 24 63 + o o 24 59 o o o 24 59 + o o 24 40 o o o 25 62 o o o 25 62 + o o 25 58 o o o 25 58 + o o 25 41 o o o 26 57 - o o 26 57 o o o 26 61 - o o 26 61 o o o 26 42 o o o 27 56 - o o 27 56 o o o 27 60 - o o 27 60 o o o 27 43 o o o 28 40 o o o 28 32 o o o 29 41 o o o 29 33 o o o 30 42 o o o 30 34 o o o 31 43 o o o 31 35 o o o 32 40 o o o 33 41 o o o 34 42 o o o 35 43 o o o 36 59 o o o 36 59 + o o 37 58 o o o 37 58 + o o 38 57 - o o 38 57 o o o 39 56 - o o 39 56 o o o 48 50 o - o 48 50 + - o 49 51 o o - 49 51 + o -
3.8 15.9 24.6 90 90 90 Sm 0.75 0.37 0.06 Sm 0.75 0.87 0.44 Sm 0.25 0.63 0.94 Sm 0.25 0.13 0.56 Sm 0.75 0.17 0.18 Sm 0.75 0.67 0.32 Sm 0.25 0.83 0.82 Sm 0.25 0.33 0.68 Sm 0.75 0.46 0.23 Sm 0.75 0.96 0.27 Sm 0.25 0.54 0.77 Sm 0.25 0.04 0.73 Sb 0.75 0.35 0.50 Sb 0.75 0.85 1.00 Sb 0.25 0.65 0.50 Sb 0.25 0.15 0.00 Sb 0.75 0.04 0.91 Sb 0.75 0.54 0.59 Sb 0.25 0.96 0.09 Sb 0.25 0.46 0.41 Sb 0.75 0.40 0.90 Sb 0.75 0.90 0.60 Sb 0.25 0.60 0.10 Sb 0.25 0.10 0.40 Sb 0.75 0.23 0.82 Sb 0.75 0.73 0.68 Sb 0.25 0.77 0.18 Sb 0.25 0.27 0.32 S 0.75 0.25 0.60 S 0.75 0.75 0.90 S 0.25 0.75 0.40 S 0.25 0.25 0.10 S 0.75 0.05 0.64 S 0.75 0.55 0.86 S 0.25 0.95 0.36 S 0.25 0.45 0.14 S 0.75 0.45 0.71 S 0.75 0.95 0.79 S 0.25 0.55 0.29 S 0.25 0.05 0.21 S 0.75 0.20 0.73 S 0.75 0.70 0.77 S 0.25 0.80 0.27 S 0.25 0.30 0.23 S 0.75 0.07 0.08 S 0.75 0.57 0.42 S 0.25 0.93 0.92 S 0.25 0.43 0.58 S 0.75 0.06 0.47 S 0.75 0.56 0.03 S 0.25 0.94 0.53 S 0.25 0.44 0.97 S 0.75 0.25 0.98 S 0.75 0.75 0.52 S 0.25 0.75 0.02 S 0.25 0.25 0.48 S 0.75 0.13 0.31 S 0.75 0.63 0.19 S 0.25 0.87 0.69 S 0.25 0.37 0.81 S 0.75 0.37 0.34 S 0.75 0.87 0.16 S 0.25 0.63 0.66 S 0.25 0.13 0.84
mb-mp-gap-000150
Pnma S (4c) S1[Sm]2S[Sm]1S2.[Sb][Sb].[Sb][Sb] Sb (4c) [S][Sb]([S])[S].[S].[S].[S].[Sb] Sb (4c) [S][Sb]([S])[S].[S].[S].[Sb] Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb] Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb] S (4c) [S][Sm@]12S[Sm@@]2(S21[Sm]1[Sm]2S1)[S].[Sb] S (4c) [S][Sm@]12S[Sm]3[S@]42[Sm@]1([S])S[Sm]34.[Sb] Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S] Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S] Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S] S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb] S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb] S (4c) [Sb][S]([Sm])[Sb].[Sb] S (4c) [Sb][S]12([Sb])[Sm]3S[Sm]2[Sm]1S3 S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1 S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1
AsSeU2
U U As Se
data_U2AsSe _symmetry_space_group_name_H-M P4/mmm _cell_length_a 3.52 _cell_length_b 3.52 _cell_length_c 7.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 123 _chemical_formula_structural U2AsSe _chemical_formula_sum 'U2 As1 Se1' _cell_volume 88.15 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 2 0.5 0.5 0.24 1.0 As As1 1 0.0 0.0 0.0 1.0 Se Se2 1 0.0 0.0 0.5 1.0
data_U2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52 _cell_length_b 3.52 _cell_length_c 7.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2AsSe _chemical_formula_sum 'U2 As1 Se1' _cell_volume 88.15 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.5 0.5 0.24 1.0 U U1 1 0.5 0.5 0.76 1.0 As As2 1 0.0 0.0 0.0 1.0 Se Se3 1 0.0 0.0 0.5 1.0
U U 1 3.7 As 1 3.0 2 125 Se 1 3.1 2 54 3 0
U U As Se 3.52 3.52 7.13 90 90 90
U U As Se 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 0 + o o 0 0 o + o 0 1 o o - 0 1 o o 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 + 1 2 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 3 3 + o o 3 3 o + o
3.5 3.5 7.1 90 90 90 U 0.50 0.50 0.24 U 0.50 0.50 0.76 As 0.00 0.00 0.00 Se 0.00 0.00 0.50
mb-mp-gap-000169
P4/mmm As (1a) [Se]1[U]2345[U]6781[As]2[U]1298[U@@]84[As]3[U]345([As]72)[U@]8([Se]9)[U]2[As]3[U@]42[As]61 Se (1b) [Se]1[U]2345[Se][U]675[U@]5([U]89%101[Se][U]16%10[As]2[U]231[U]19([U@@]45[As]81)[Se]2)[Se]7 U (2h) [U][As]1[U@]23[Se][U@@]45[As]3[U]361([Se]2)[Se][U@]([As]3[U])([As]46)[Se]5
Al3CoRh2U3
U U U Al Al Al Co Rh Rh
data_U3Al3CoRh2 _symmetry_space_group_name_H-M P-6 _cell_length_a 6.75 _cell_length_b 6.75 _cell_length_c 4.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 174 _chemical_formula_structural U3Al3CoRh2 _chemical_formula_sum 'U3 Al3 Co1 Rh2' _cell_volume 162.92 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 3 0.09 0.77 0.5 1.0 Al Al1 3 0.43 0.1 0.0 1.0 Co Co2 1 0.0 0.0 0.0 1.0 Rh Rh3 1 0.33 0.67 0.0 1.0 Rh Rh4 1 0.67 0.33 0.5 1.0
data_U3Al3CoRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13 _cell_length_b 6.75 _cell_length_c 6.76 _cell_angle_alpha 119.99 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Al3CoRh2 _chemical_formula_sum 'U3 Al3 Co1 Rh2' _cell_volume 163.04 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.5 0.56 0.98 1.0 U U1 1 0.5 0.42 0.44 1.0 U U2 1 0.5 0.02 0.58 1.0 Al Al3 1 0.0 0.24 1.0 1.0 Al Al4 1 0.0 0.76 0.76 1.0 Al Al5 1 0.0 0.0 0.24 1.0 Co Co6 1 0.0 0.33 0.67 1.0 Rh Rh7 1 0.0 0.67 0.33 1.0 Rh Rh8 1 0.5 0.0 0.0 1.0
U U 1 3.3 U 2 3.3 1 60 Al 1 3.1 3 60 2 129 Al 2 3.1 1 60 4 85 Al 3 3.1 2 60 5 85 Co 5 2.6 6 30 4 0 Rh 5 2.7 2 62 7 -117 Rh 6 2.6 2 59 3 -101
U U U Al Al Al Co Rh Rh 4.13 6.75 6.76 119 90 90
U U U Al Al Al Co Rh Rh 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 0 5 o + + 0 5 + + + 0 7 o o + 0 7 + o + 0 2 o o o 0 1 o o o 0 8 o + + 1 3 o o - 1 3 + 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 4 o o o 1 4 + o o 1 8 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 7 o - o 2 7 + - o 2 4 o - o 2 4 + - o 2 6 o o o 2 6 + o o 2 3 o o o 2 3 + o o 2 8 o o + 3 8 - o + 3 8 o o + 3 5 o o + 3 4 o - o 3 6 o o o 3 7 o o + 4 8 - + + 4 8 o + + 4 7 o o o 4 6 o o o 4 5 o + + 5 8 - o o 5 8 o o o 5 7 o - o 5 6 o o o
4.1 6.7 6.8 119 90 90 U 0.50 0.56 0.98 U 0.50 0.42 0.44 U 0.50 0.02 0.58 Al 0.00 0.24 1.00 Al 0.00 0.76 0.76 Al 0.00 0.00 0.24 Co 0.00 0.33 0.67 Rh 0.00 0.67 0.33 Rh 0.50 0.00 0.00
mb-mp-gap-000170
Pm Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152 Co (1a) [U]1234[Al]567[U]892[U]2%101[Al]1%113[U]345[U@@]46[Al]59%10[Co]7821[U]%11345 Rh (1a) [U]1234[U]567[Al]891[U]1%104[U]4%11%123[Al]325[U]2574[U]4681[Rh]9%1132[Al]%10%1254 Rh (1b) [Al]1234[Al]567[Al]891[U]12[Al]2%10%11[Rh]%12468[Al]41%10[U]35[Al]%11%124[U]792 U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036 U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036 U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036
Fe17N2Tb2
Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N
data_Tb2Fe17N2 _symmetry_space_group_name_H-M C2/m _cell_length_a 9.68 _cell_length_b 8.54 _cell_length_c 6.52 _cell_angle_alpha 90.0 _cell_angle_beta 98.59 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 12 _chemical_formula_structural Tb2Fe17N2 _chemical_formula_sum 'Tb4 Fe34 N4' _cell_volume 532.85 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z' 4 'x, -y, z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z' 8 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 4 0.16 0.5 0.34 1.0 Fe Fe1 8 0.1 0.25 0.66 1.0 Fe Fe2 8 0.14 0.14 0.28 1.0 Fe Fe3 4 0.0 0.29 0.0 1.0 Fe Fe4 4 0.1 0.0 0.9 1.0 Fe Fe5 4 0.16 0.5 0.86 1.0 Fe Fe6 4 0.25 0.25 0.0 1.0 Fe Fe7 2 0.0 0.0 0.5 1.0 N N8 4 0.25 0.25 0.5 1.0
data_Tb2Fe17N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45 _cell_length_b 6.52 _cell_length_c 6.45 _cell_angle_alpha 83.57 _cell_angle_beta 82.82 _cell_angle_gamma 83.57 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Fe17N2 _chemical_formula_sum 'Tb2 Fe17 N2' _cell_volume 266.42 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.66 0.66 0.66 1.0 Tb Tb1 1 0.34 0.34 0.34 1.0 Fe Fe2 1 0.34 0.86 0.34 1.0 Fe Fe3 1 0.85 0.34 0.35 1.0 Fe Fe4 1 0.35 0.34 0.85 1.0 Fe Fe5 1 0.66 0.14 0.66 1.0 Fe Fe6 1 0.15 0.66 0.65 1.0 Fe Fe7 1 0.65 0.66 0.15 1.0 Fe Fe8 1 0.71 0.0 0.29 1.0 Fe Fe9 1 0.0 0.28 0.72 1.0 Fe Fe10 1 0.28 0.72 1.0 1.0 Fe Fe11 1 1.0 0.72 0.28 1.0 Fe Fe12 1 0.72 0.28 0.0 1.0 Fe Fe13 1 0.29 0.0 0.71 1.0 Fe Fe14 1 0.0 0.5 0.0 1.0 Fe Fe15 1 0.5 0.0 0.0 1.0 Fe Fe16 1 0.0 0.0 0.5 1.0 Fe Fe17 1 0.9 0.9 0.9 1.0 Fe Fe18 1 0.1 0.1 0.1 1.0 N N19 1 0.0 0.5 0.5 1.0 N N20 1 0.5 0.5 0.0 1.0
Tb Tb 1 3.9 Fe 1 3.1 2 55 Fe 1 3.1 2 54 3 -121 Fe 1 3.1 2 54 4 -118 Fe 4 2.5 5 31 2 -107 Fe 3 2.5 5 31 2 106 Fe 3 2.5 4 31 2 -106 Fe 4 2.6 6 61 2 -71 Fe 5 2.6 7 63 2 -71 Fe 7 2.6 5 63 1 -71 Fe 8 2.6 4 63 1 71 Fe 9 2.5 4 61 8 34 Fe 10 2.5 5 61 6 32 Fe 2 3.3 3 81 13 -93 Fe 13 2.4 9 60 2 -83 Fe 10 2.4 14 60 2 83 Fe 1 3.1 12 88 11 -75 Fe 16 2.6 17 36 15 -35 N 10 1.9 7 45 2 -63 N 13 1.9 8 45 2 63
Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 6.45 6.52 6.45 83 82 83
Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 0 5 o o o 0 5 o + o 0 20 o o + 0 4 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 6 + o o 0 2 o o o 0 15 o + + 0 13 o + o 0 10 o o o 0 19 + o o 0 3 o o o 0 14 + o + 0 9 + o o 0 12 o o + 0 16 + + o 0 8 o + o 0 11 o o o 0 17 o o o 1 18 o o o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o o o 1 16 o o o 1 13 o o o 1 9 o o o 1 14 o o o 1 10 o o - 1 11 - o o 1 19 o o o 1 6 o o o 1 15 o o o 1 12 o o o 1 8 o o o 1 4 o o - 1 4 o o o 1 5 o o o 1 20 o o o 1 7 o o o 2 10 o o - 2 11 - o o 2 6 o o o 2 18 o + o 2 16 o + o 2 13 o + o 2 7 o o o 2 15 o + o 2 8 o + o 3 12 o o o 3 8 o o o 3 5 o o o 3 7 o o o 3 18 + o o 3 16 + o o 3 9 + o o 3 14 + o o 3 11 o o o 3 19 + o o 4 13 o o o 4 9 o o o 4 18 o o + 4 6 o o o 4 14 o o + 4 10 o o o 4 5 o o o 4 15 o o + 4 12 o o + 4 20 o o + 5 13 o o o 5 15 o o + 5 16 + o o 5 8 o o o 5 17 o - o 5 9 + o o 5 12 o o + 6 19 o o o 6 14 o o + 6 9 o o o 6 16 o + o 6 11 - o o 6 17 - o o 6 13 o + o 6 10 o o o 7 20 o o o 7 15 o + o 7 10 o o - 7 14 + o o 7 12 o o o 7 17 o o - 7 8 o + o 7 11 o o o 8 15 o o o 8 11 o - o 8 17 o - - 8 18 + o o 8 12 o o o 8 16 + o o 9 16 o o o 9 17 - - o 9 12 - o + 9 13 o o o 9 18 o o + 9 19 o o o 9 14 o o + 10 14 o o + 10 17 - o o 10 18 o + + 10 11 - o + 10 20 o o + 10 13 o + o 10 15 o + + 11 14 + o o 11 19 + o o 11 17 o o - 11 18 + + o 11 16 + + o 12 15 o o o 12 20 o o o 12 17 o - - 12 18 + o o 12 14 + o o 13 17 - - o 13 16 o o o 13 18 o o + 13 15 o o + 14 17 - o - 14 18 o o o 15 18 o o o 15 17 o - - 16 17 - - o 16 18 o o o 17 18 + + +
6.5 6.5 6.5 83 82 83 Tb 0.66 0.66 0.66 Tb 0.34 0.34 0.34 Fe 0.34 0.86 0.34 Fe 0.85 0.34 0.35 Fe 0.35 0.34 0.85 Fe 0.66 0.14 0.66 Fe 0.15 0.66 0.65 Fe 0.65 0.66 0.15 Fe 0.71 0.00 0.29 Fe 0.00 0.28 0.72 Fe 0.28 0.72 1.00 Fe 1.00 0.72 0.28 Fe 0.72 0.28 0.00 Fe 0.29 0.00 0.71 Fe 0.00 0.50 0.00 Fe 0.50 0.00 0.00 Fe 0.00 0.00 0.50 Fe 0.90 0.90 0.90 Fe 0.10 0.10 0.10 N 0.00 0.50 0.50 N 0.50 0.50 0.00
mb-mp-gap-000175
C2/m Fe (1c) [Fe]1234[Fe]567[Tb]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Fe]1%102[Tb]%13%145[Fe]%15%1671)[Fe]%11%12346 Fe (2e) [Fe]1234[Fe]567[Fe]82[Fe]291[Fe]1%1046[Fe]467[Fe]35[Fe]34[Fe]421[Fe]89[Fe]%10634 N (2f) [Fe][N]1([Fe])[Fe]2[Tb][Fe]1[Tb]2 Fe (2g) [Fe]1234[Fe]567[Fe]89%103[Fe]3%11%122[Fe]2%131[Fe]1%1445[Fe]45%157[Fe]68([Fe]9%11%1314)[Fe@]1%15[Tb@]%10%12[Fe@]32[Tb@]%1451 Fe (2i) [Fe]12345[Fe]6789[Fe]%10%11%122[Tb@]21[Fe]1%1336[Fe]364[Fe]45%10[Fe]5%1073[Fe]3%136[Fe]691[Fe]172[Fe]28%11[Fe@@]%124[Fe]512[Fe]%10367 Tb (2i) [Fe]1[Fe]2[N][Tb]345[N][Fe]1[Fe]1[Fe@]67[Fe]2[Fe@]36[Fe]([Fe@@]417)[Fe]5 Fe (2i) [Tb]12[Fe]345[Fe]678[Fe@@]92[Tb]2%10%11[Fe@@]%121[Fe]1%133[Fe]3%14%154[Fe]4%1656[Fe]579%10[Fe]8%13%144[Fe]2%1213[Tb]%11%15%165 Fe (4j) [N][Fe]1234[Fe]5[Fe@]63[Fe]345[Fe]451[Fe@]2([Fe]4)[Fe@@]635 Fe (4j) [N][Fe]1234[Fe]5[Fe]3[Fe][Fe]2[Fe]1[Fe]45

Dataset Card for MatText

Dataset Summary

The dataset contains crystal structures in various text representations and labels for some subsets.

Supported Tasks and Leaderboards

The task for the pertaining dataset is self-supervised language modeling. For the fine-tuning dataset, supervised property prediction.

Languages

This is not a natural language dataset.

Dataset Structure

Data Instances

The instances represent materials. They are crystal structures of 3D-connected solid materials.

Data Fields

  • local_env (string): The Local Env text representation of a material
  • slices (string): The SLICES representation of a material
  • cif_p1 (string): The CIF representation of a material in P$_1$ symmetry
  • composition (string): The composition of a material in Hill notation
  • crystal_text_llm (string): The text representation of a material proposed in Gruver et al.
  • atom_sequences_plusplus (string): A space-separated enumeration of element symbols and the lattice parameters
  • labels (float): For the gvrh datasets, the targets are the base 10 logarithm of the DFT Voigt-Reuss-Hill average shear moduli in GPa. For the kvrh datasets, the base 10 logarithm of the DFT Voigt-Reuss-Hill average bulk moduli in GPa. For the perovskite dataset, the labels are the heat of formation of the entire cell, in eV, as calculated by RPBE GGA-DFT. For the pretaining datasets, there are no labels.
  • mbid (string): a unique identifier of a material
  • cif_symmetrized (string): The CIF representation of a material in higher symmetry
  • atom_sequences (string): A space-separated enumeration of element symbols
  • zmatrix (string): A z-matrix (internal coordinates) representation of the material

Data Splits

For the benchmarking we follow the five-fold cross-validation proposed by MatBench. The folds are uploaded as splits to HuggingFace.

Dataset Creation

Curation Rationale

The dataset was created to enable the training and benchmarking of text-based modeling of materials properties. However, how different representations perform for materials modeling tasks has not been understood.

Source Data

Initial Data Collection and Normalization

The pertaining dataset is a subset of the materials deposited in the NOMAD archive. We queried only 3D-connected structures (i.e., excluding 2D materials, which often require special treatment) and, for consistency, limited our query to materials for which the bandgap has been computed using the PBE functional and the VASP code.

The benchmarking datasets are derived from MatBench. We limited ourselves to the smaller subsets for regression tasks, for which crystal structures are provided. Some instances are dropped because text representations could not be derived.

Who are the source language producers?

n/a

Annotations

Annotation process

The only annotations are text representations that we derived using our MatText framework.

Who are the annotators?

n/a

Personal and Sensitive Information

n/a

Considerations for Using the Data

Social Impact of Dataset

There are many potential consequences of our work, none of which we feel are societal impacts that must be specifically highlighted here.

Discussion of Biases

There might be biases in certain parts of the materials space being oversampled.

Other Known Limitations

To our knowledge, there are no duplicates. While we took care to avoid errors, there might be errors, for example, due to problems with the crystal structures in the raw data.

Additional Information

Dataset Curators

The dataset was curated by Nawaf Alampara, Santiago Miret, and Kevin Maik Jablonka.

Licensing Information

The dataset is provided with an MIT license.

Citation Information

If you found the dataset useful, please cite:

@misc{alampara2024mattextlanguagemodelsneed,
      title={MatText: Do Language Models Need More than Text & Scale for Materials Modeling?}, 
      author={Nawaf Alampara and Santiago Miret and Kevin Maik Jablonka},
      year={2024},
      eprint={2406.17295},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci}
      url={https://arxiv.org/abs/2406.17295}, 
}

Contributions

Thanks to n0w0f for adding this dataset.

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