mbid stringlengths 16 16 | cif_p1 stringlengths 635 1.78k | cif_symmetrized stringlengths 660 1.76k | zmatrix stringlengths 9 682 | atom_sequences stringlengths 3 101 | atom_sequences_plusplus stringlengths 24 129 | local_env stringlengths 14 4.29k ⌀ | composition stringlengths 2 19 | slices stringlengths 14 2.47k | crystal_text_llm stringlengths 54 636 | composition_energy float64 0.01 17 | geometry_energy float64 -25.13 1.67k | composition_energy_normalized float64 -1.12 8.68 | geometry_energy_normalized float64 -1.83 126 | total_energy_alpha_0 float64 -1.83 126 | total_energy_alpha_0.2 float64 -1.48 100 | total_energy_alpha_0.4 float64 -1.13 75.1 | total_energy_alpha_0.5 float64 -0.96 62.5 | total_energy_alpha_0.6 float64 -0.78 49.8 | total_energy_alpha_0.8 float64 -0.89 24.6 | total_energy_alpha_1 float64 -1.12 8.68 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mb-mp-gap-000379 | data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.3
_cell_length_b 6.04
_cell_length_c 6.04
_cell_angle_alpha 60.0
_cell_angle_beta 61.34
_cell_angle_gamma 61.34
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(NiO2)2
_chemical_formula_sum 'Ca2 Ni4 O8'
_cell_volume ... | data_Ca(NiO2)2
_symmetry_space_group_name_H-M R3m
_cell_length_a 6.04
_cell_length_b 6.04
_cell_length_c 15.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Ca(NiO2)2
_chemical_formula_sum 'Ca6 Ni12 O24'
_cell_volume... | Ca
Ca 1 5.6
Ni 1 3.5 2 39
Ni 2 3.1 3 61 1 -36
Ni 2 3.1 4 61 3 -71
Ni 2 3.1 5 61 4 71
O 4 2.0 5 36 3 -18
O 6 2.0 4 36 2 59
O 6 2.0 5 36 2 -59
O 5 2.6 4 52 6 64
O 6 2.1 9 98 8 -99
O 6 1.9 11 85 8 -89
O 6 1.9 12 88 11 86
O 13 2.6 12 60 11 71 | Ca Ca Ni Ni Ni Ni O O O O O O O O | Ca Ca Ni Ni Ni Ni O O O O O O O O 6.3 6.04 6.04 60 61 61 | R3m
O (1a) O1[Ni]2[Ni]1[Ni]2.[Ca]
Ca (1a) [O][Ca][O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
O (1a) [O][Ni]
Ni (1a) [O][Ni]([O])([O])[O]
O (3b) [Ni]1O[Ni][Ca]1.[Ni]
O (3b) [Ni]O[Ni].[Ca][Ca]
Ni (3b) [O][Ni]([O])([O])([O])[O].[O] | Ca2Ni4O8 | Ca Ca Ni Ni Ni Ni O O O O O O O O 0 13 o - - 0 12 o - o 0 11 o o - 0 10 + - - 1 11 - o o 1 12 - o o 1 13 - o o 1 6 o o o 1 7 o o o 1 8 o o o 2 9 - o o 2 8 o - o 2 7 o o - 2 6 o o o 3 10 o - o 3 6 o o o 3 7 o o o 3 12 o - o 3 13 o - o 4 6 o o o 4 10 o o - 4 8 o o o 4 11 o o - 4 13 o o - 5 7 o o o 5 8 o o o 5 10 o o o 5 ... | 6.3 6.0 6.0
59 61 61
Ca
0.96 0.01 0.01
Ca
0.13 0.62 0.62
Ni
0.30 0.23 0.23
Ni
0.61 0.11 0.64
Ni
0.61 0.64 0.11
Ni
0.61 0.64 0.64
O
0.44 0.36 0.36
O
0.44 0.36 0.84
O
0.44 0.84 0.36
O
0.96 0.35 0.35
O
0.38 0.87 0.87
O
0.80 0.45 0.88
O
0.80 0.88 0.45
O
0.80 0.88 0.88 | 1.016 | -0.772269 | -0.542917 | 0.006084 | 0.006084 | -0.103716 | -0.213516 | -0.268417 | -0.323317 | -0.433117 | -0.542917 |
mb-mp-gap-000390 | data_V(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95
_cell_length_b 7.0
_cell_length_c 6.23
_cell_angle_alpha 107.12
_cell_angle_beta 125.33
_cell_angle_gamma 88.81
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(WO4)2
_chemical_formula_sum 'V1 W2 O8'
_cell_volume 165... | data_V(WO4)2
_symmetry_space_group_name_H-M P-1
_cell_length_a 4.95
_cell_length_b 5.26
_cell_length_c 7.0
_cell_angle_alpha 109.22
_cell_angle_beta 91.19
_cell_angle_gamma 104.83
_symmetry_Int_Tables_number 2
_chemical_formula_structural V(WO4)2
_chemical_formula_sum 'V1 W2 O8'
_cell_volume 165.1... | V
W 1 3.2
W 1 3.1 2 68
O 3 4.2 1 72 2 80
O 2 1.9 1 32 3 -140
O 3 2.0 4 44 1 -152
O 3 1.9 1 38 2 -56
O 4 3.8 5 60 2 83
O 8 2.8 4 53 5 67
O 1 2.0 3 42 6 -9
O 2 1.9 3 44 7 -180 | V W W O O O O O O O O | V W W O O O O O O O O 4.95 7.0 6.23 107 125 88 | P-1
V (1d) [O][V]([O])([O])([O])([O])[O]
O (2i) O=[W]
O (2i) [O][V](=O)O[W]O[W]
W (2i) [O][W]([O])([O])([O])[O]
O (2i) [V]O[W]
O (2i) [V]O[W].[W] | O8VW2 | V W W O O O O O O O O 0 7 - - - 0 10 - o - 0 9 o o o 0 5 o o - 0 6 o o o 0 4 o o o 1 10 o o o 1 4 o o o 1 9 + o o 1 5 + o o 1 3 + o o 2 8 o - o 2 9 o o o 2 5 o o o 2 7 o - o 2 6 o o o | 4.9 7.0 6.2
107 125 88
V
0.12 0.22 0.10
W
0.90 0.40 0.62
W
0.35 0.05 0.58
O
0.17 0.63 0.81
O
0.49 0.45 0.34
O
0.20 0.19 0.81
O
0.46 0.07 0.33
O
0.76 1.00 0.85
O
0.08 0.81 0.39
O
0.04 0.25 0.39
O
0.79 0.37 0.87 | 0.63 | -0.714955 | -0.765316 | 0.010402 | 0.010402 | -0.144741 | -0.299885 | -0.377457 | -0.455029 | -0.610172 | -0.765316 |
mb-mp-gap-000391 | data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28
_cell_length_b 6.28
_cell_length_c 6.3
_cell_angle_alpha 59.86
_cell_angle_beta 59.86
_cell_angle_gamma 59.85
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O4
_chemical_formula_sum 'Ca2 V4 O8'
_cell_volume 175.05... | data_CaV2O4
_symmetry_space_group_name_H-M Imma
_cell_length_a 6.26
_cell_length_b 6.3
_cell_length_c 8.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural CaV2O4
_chemical_formula_sum 'Ca4 V8 O16'
_cell_volume 350.11
_... | Ca
Ca 1 3.1
V 2 5.7 1 74
V 2 3.7 1 65 3 -108
V 2 3.1 1 60 4 73
V 2 3.1 1 60 5 71
O 4 1.9 5 25 2 33
O 5 2.2 6 43 1 58
O 6 2.0 1 46 2 -57
O 5 2.2 6 43 2 -58
O 6 2.2 9 87 8 94
O 6 2.2 9 87 11 86
O 3 1.9 6 25 10 -133
O 12 3.0 11 61 13 76 | Ca Ca V V V V O O O O O O O O | Ca Ca V V V V O O O O O O O O 6.28 6.28 6.3 59 59 59 | Imma
V (2b) [O][V]([O])([O])([O])([O])[O]
Ca (2d) [O][Ca][O].[O].[O].[O].[O]
V (2e) [O][V]([O])([O])[O]
O (4h) [V]O[V]1[Ca][Ca]1
O (4i) [V]O[V][Ca][V] | Ca2O8V4 | Ca Ca V V V V O O O O O O O O 0 11 - o o 0 12 - o o 0 13 - o o 0 6 o o o 0 8 o o o 0 7 o o o 1 10 o - o 1 6 o o o 1 8 o o o 1 12 o - o 1 13 o - o 1 9 o o o 2 13 o o - 2 12 o o o 2 11 o + - 2 10 + o - 3 9 - o o 3 7 o - o 3 8 o o - 3 6 o o o 4 6 o o o 4 10 o o - 4 7 o o o 4 11 o o - 4 9 o o o 4 13 o o - 5 8 o o o 5 7 o o... | 6.3 6.3 6.3
59 59 59
Ca
0.12 0.62 0.62
Ca
0.62 0.12 0.62
V
0.99 0.99 0.01
V
0.26 0.26 0.24
V
0.62 0.62 0.12
V
0.62 0.62 0.62
O
0.40 0.40 0.34
O
0.40 0.87 0.37
O
0.40 0.40 0.86
O
0.87 0.40 0.37
O
0.38 0.85 0.88
O
0.85 0.38 0.88
O
0.85 0.85 0.39
O
0.85 0.85 0.91 | 1.02 | -0.728862 | -0.540612 | 0.009355 | 0.009355 | -0.100639 | -0.210632 | -0.265629 | -0.320626 | -0.430619 | -0.540612 |
mb-mp-gap-000392 | data_Ba2Sb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13
_cell_length_b 4.13
_cell_length_c 11.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sb3O8
_chemical_formula_sum 'Ba2 Sb3 O8'
_cell_volume 20... | data_Ba2Sb3O8
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.13
_cell_length_b 4.13
_cell_length_c 11.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Ba2Sb3O8
_chemical_formula_sum 'Ba2 Sb3 O8'
_cell_volume ... | Ba
Ba 1 7.3
Sb 1 3.6 2 54
Sb 2 3.7 3 98 1 -180
Sb 3 3.0 2 29 4 0
O 3 2.1 1 50 5 67
O 3 2.1 1 50 6 -134
O 1 3.0 7 89 3 -96
O 6 2.9 1 62 3 -150
O 5 2.1 2 50 6 -45
O 2 2.8 10 64 5 140
O 4 2.0 5 0 10 0
O 9 2.9 8 30 1 -176 | Ba Ba Sb Sb Sb O O O O O O O O | Ba Ba Sb Sb Sb O O O O O O O O 4.13 4.13 11.73 90 90 90 | P4/mmm
Sb (1c) [O][Sb]([O])[O].[O].[O].[O]
O (2f) [Sb]O[Sb]
Ba (2g) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Sb (2h) [O][Sb]([O])[O].[O].[O]
O (2h) [Sb]O[Sb]
O (4i) [Ba]1O[Sb]2O[Ba]O[Sb](O1)O2 | Ba2O8Sb3 | Ba Ba Sb Sb Sb O O O O O O O O 0 8 o - o 0 8 o o o 0 8 + - o 0 8 + o o 0 5 o o o 0 5 + o o 0 7 o + o 0 7 o o o 0 12 o o o 0 12 + o o 0 6 o + o 0 6 o o o 1 11 o o o 1 11 o + o 1 11 + o o 1 11 + + o 1 10 o o o 1 10 o - o 1 9 o o o 1 9 + o o 1 7 o + + 1 7 o o + 1 12 o o + 1 12 + o + 2 5 o o o 2 5 o - o 2 6 - o o 2 6 o o o... | 4.1 4.1 11.7
90 90 90
Ba
0.50 0.50 0.19
Ba
0.50 0.50 0.81
Sb
0.00 0.00 0.37
Sb
0.00 0.00 1.00
Sb
0.00 0.00 0.63
O
0.00 0.50 0.35
O
0.50 0.00 0.35
O
0.50 0.00 0.00
O
0.00 1.00 0.17
O
0.00 0.50 0.65
O
0.50 1.00 0.65
O
0.00 0.00 0.83
O
0.00 0.50 0.00 | 2.555 | -0.561957 | 0.343798 | 0.02193 | 0.02193 | 0.086303 | 0.150677 | 0.182864 | 0.215051 | 0.279424 | 0.343798 |
mb-mp-gap-000399 | data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12
_cell_length_b 8.02
_cell_length_c 7.16
_cell_angle_alpha 76.65
_cell_angle_beta 77.43
_cell_angle_gamma 78.79
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca2 Fe4 O8'
_cell_volume ... | data_Ca(FeO2)2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 13.98
_cell_length_b 3.12
_cell_length_c 9.44
_cell_angle_alpha 90.0
_cell_angle_beta 125.21
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca4 Fe8 O16'
_cell_volume... | Ca
Ca 1 8.5
Fe 1 3.3 2 35
Fe 1 2.9 3 72 2 -8
Fe 2 2.9 3 20 4 -163
Fe 2 3.3 4 20 5 158
O 6 2.0 5 26 2 73
O 3 2.0 5 31 7 -120
O 6 2.0 4 31 7 75
O 3 2.0 4 26 1 -72
O 2 2.3 6 47 7 169
O 4 2.1 1 50 10 108
O 6 2.1 7 81 11 80
O 5 2.1 2 50 7 -108 | Ca Ca Fe Fe Fe Fe O O O O O O O O | Ca Ca Fe Fe Fe Fe O O O O O O O O 3.12 8.02 7.16 76 77 78 | Cm
O (1a) [Ca]O[Fe]O[Fe].[Ca]O[Fe]
O (1a) [Ca]O[Fe]O[Fe].[Ca]O[Fe]
O (1a) [Fe]1[Ca][Ca][Fe]O1.[Fe]
O (1a) [Fe]1[Ca][Ca][Fe]O1.[Fe]
O (1a) [Fe]O[Fe][Ca][Fe]
O (1a) [Fe]O[Fe][Ca][Fe]
O (1a) [Fe]O[Fe][Ca][Fe]
O (1a) [Fe]O[Fe][Ca][Fe]
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Fe (1a) [O][Fe]([O]... | Ca2Fe4O8 | Ca Ca Fe Fe Fe Fe O O O O O O O O 0 12 - - o 0 12 o - o 0 11 - o o 0 11 o o o 0 9 o o o 0 7 o o - 1 13 o o o 1 13 + o o 1 8 o o + 1 10 o o o 1 10 + o o 1 6 o o o 2 10 o - o 2 10 + - o 2 9 o o o 2 9 + o o 2 7 o o o 2 12 o - o 3 11 - o o 3 11 o o o 3 9 o o o 3 8 - o o 3 8 o o o 3 13 o o - 4 7 o o o 4 7 + o o 4 11 o o + 4... | 3.1 8.0 7.2
76 77 78
Ca
0.34 0.16 0.16
Ca
0.65 0.82 0.88
Fe
0.63 0.17 0.57
Fe
0.13 0.52 0.21
Fe
0.86 0.46 0.82
Fe
0.37 0.81 0.46
O
0.86 0.67 0.60
O
0.45 0.29 0.80
O
0.54 0.68 0.24
O
0.13 0.30 0.43
O
0.16 1.00 0.69
O
0.76 0.37 0.11
O
0.84 0.98 0.34
O
0.24 0.61 0.92 | 1.008 | -0.694974 | -0.547526 | 0.011908 | 0.011908 | -0.099979 | -0.211866 | -0.267809 | -0.323753 | -0.43564 | -0.547526 |
mb-mp-gap-000400 | data_Bi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19
_cell_length_b 5.95
_cell_length_c 4.26
_cell_angle_alpha 110.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O5
_chemical_formula_sum 'Bi4 O10'
_cell_volume 241.31
_c... | data_Bi2O5
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.26
_cell_length_b 11.11
_cell_length_c 10.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Bi2O5
_chemical_formula_sum 'Bi8 O20'
_cell_volume 482.62
_ce... | Bi
Bi 1 3.3
Bi 2 3.8 1 113
Bi 3 3.3 2 113 1 0
O 1 2.1 2 137 3 -180
O 1 2.1 2 40 5 0
O 1 2.2 5 90 6 106
O 2 2.2 6 91 7 -68
O 2 2.1 1 40 6 180
O 2 2.1 3 24 8 75
O 3 2.1 4 40 9 0
O 4 2.1 3 40 11 -180
O 3 2.2 10 90 12 -106
O 4 2.2 11 91 12 106 | Bi Bi Bi Bi O O O O O O O O O O | Bi Bi Bi Bi O O O O O O O O O O 10.19 5.95 4.26 110 90 90 | Cmcm
O (2c) [Bi]O[Bi]
O (4f) [Bi]O[Bi].[O]
Bi (4f) [O][Bi]([O])[O].[O].[O].[O]
O (4f) [O][Bi]([O])[O].[O][Bi]([O])[O].[O][Bi]([O])[O] | Bi4O10 | Bi Bi Bi Bi O O O O O O O O O O 0 5 o o o 0 4 o o o 0 8 o o o 0 6 o o o 0 6 o o + 0 7 o + + 1 7 o o o 1 7 o o + 1 6 o - o 1 5 o o o 1 9 o o o 1 8 o o o 2 9 o o o 2 10 o o o 2 12 o o o 2 12 o o + 2 13 o - o 2 11 o o o 3 10 o o o 3 13 o o o 3 13 o o + 3 12 o + + 3 11 o o o 3 4 + o o 5 11 - o o 8 10 o o o | 10.2 6.0 4.3
110 90 90
Bi
0.19 0.77 0.89
Bi
0.31 0.23 0.61
Bi
0.69 0.23 0.61
Bi
0.81 0.77 0.89
O
0.00 0.93 0.96
O
0.13 0.41 0.70
O
0.21 0.87 0.44
O
0.29 0.13 0.06
O
0.37 0.59 0.80
O
0.50 0.07 0.54
O
0.63 0.59 0.80
O
0.87 0.41 0.70
O
0.71 0.13 0.06
O
0.79 0.87 0.44 | 2.672 | -0.600827 | 0.411209 | 0.019001 | 0.019001 | 0.097443 | 0.175884 | 0.215105 | 0.254326 | 0.332768 | 0.411209 |
mb-mp-gap-000402 | data_MgSn2(PO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91
_cell_length_b 6.91
_cell_length_c 9.18
_cell_angle_alpha 102.83
_cell_angle_beta 102.83
_cell_angle_gamma 114.2
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn2(PO5)2
_chemical_formula_sum 'Mg2 Sn4 P4 O20'
_ce... | data_MgSn2(PO5)2
_symmetry_space_group_name_H-M Fdd2
_cell_length_a 11.6
_cell_length_b 16.75
_cell_length_c 7.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 43
_chemical_formula_structural MgSn2(PO5)2
_chemical_formula_sum 'Mg8 Sn16 P16 O80'
_cell_... | Mg
Mg 1 5.4
Sn 2 3.8 1 67
Sn 1 4.9 3 77 2 -86
Sn 3 3.5 1 46 2 -102
Sn 4 3.5 1 50 3 -58
P 4 3.4 1 47 6 -163
P 6 3.4 1 57 7 76
P 4 3.3 6 59 3 20
P 2 3.5 9 78 3 -86
O 9 1.5 3 23 2 -46
O 6 1.9 4 26 8 -67
O 4 2.3 12 85 7 84
O 8 1.5 6 23 1 46
O 9 1.5 11 104 2 1
O 9 1.6 4 36 11 -29
O 4 1.9 16 90 13 -149
O 3 1.9 11 88 10 8
O 3... | Mg Mg Sn Sn Sn Sn P P P P O O O O O O O O O O O O O O O O O O O O | Mg Mg Sn Sn Sn Sn P P P P O O O O O O O O O O O O O O O O O O O O 6.91 6.91 9.18 102 102 114 | Fdd2
Mg (2a) [O][Mg][O].[O].[O].[O].[O].[O].[O]
O (4b) O=[P]
O (4b) O=[P]
P (4b) [O]P(=O)([O])[O]
Sn (4b) [O][Sn]([O])([O])[O].[O].[O]
O (4b) [P]O[Sn]
O (4b) [P]O[Sn]
O (4b) [Sn]O[Sn].[O] | Mg2O20P4Sn4 | Mg Mg Sn Sn Sn Sn P P P P O O O O O O O O O O O O O O O O O O O O 0 19 o - o 0 24 o - o 0 29 o o o 0 28 o - o 0 21 o - o 0 15 o - o 0 26 o o o 0 13 o o o 1 22 - - - 1 14 o o o 1 25 - o o 1 20 o o - 1 12 o o - 1 23 o - - 1 27 o o o 1 10 o o o 2 27 o o o 2 10 o o o 2 17 o o o 2 18 o o o 2 19 + o o 2 24 + o o 3 16 o o o 3... | 6.9 6.9 9.2
102 102 114
Mg
0.50 0.00 0.50
Mg
0.25 0.25 0.00
Sn
0.88 0.62 0.25
Sn
0.36 0.62 0.75
Sn
0.87 0.11 0.25
Sn
0.87 0.63 0.75
P
0.04 0.04 0.59
P
0.70 0.20 0.91
P
0.45 0.45 0.41
P
0.29 0.79 0.09
O
0.57 0.55 0.30
O
0.66 0.67 0.85
O
0.30 0.59 0.98
O
0.80 0.32 0.80
O
0.22 0.24 0.29
O
0.43 0.65 0.52
O
0.06 0.57 0.65
O... | 4.91 | -4.132042 | 1.700663 | -0.247054 | -0.247054 | 0.142489 | 0.532033 | 0.726804 | 0.921576 | 1.311119 | 1.700663 |
mb-mp-gap-000403 | data_Sr2AlCu2NiO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.41
_cell_length_c 12.08
_cell_angle_alpha 102.97
_cell_angle_beta 102.72
_cell_angle_gamma 89.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AlCu2NiO7
_chemical_formula_sum 'Sr4 Al2 Cu4 Ni2 ... | data_Sr2AlCu2NiO7
_symmetry_space_group_name_H-M Ima2
_cell_length_a 22.93
_cell_length_b 5.41
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Sr2AlCu2NiO7
_chemical_formula_sum 'Sr8 Al4 Cu8 Ni4 O28'
... | Sr
Sr 1 6.0
Sr 1 3.9 2 49
Sr 2 3.9 1 49 3 -180
Al 2 5.2 4 88 3 132
Al 2 3.5 5 47 4 -91
Cu 1 3.4 3 56 4 138
Cu 6 3.0 2 63 4 46
Cu 3 3.4 1 56 7 -84
Cu 5 3.0 6 52 4 6
Ni 4 3.3 1 47 3 -38
Ni 11 3.3 2 59 3 -58
O 11 1.9 4 46 1 -26
O 12 1.9 11 31 2 51
O 1 2.6 7 77 9 -80
O 6 1.8 8 39 2 -55
O 7 2.0 15 45 1 -109
O 6 2.7 16 72 2 ... | Sr Sr Sr Sr Al Al Cu Cu Cu Cu Ni Ni O O O O O O O O O O O O O O | Sr Sr Sr Sr Al Al Cu Cu Cu Cu Ni Ni O O O O O O O O O O O O O O 5.31 5.41 12.08 102 102 89 | P1
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Al]O[Cu].[Cu]
O (1a) [Ni]O[Ni]([Sr])[Sr]
O (1a) [Ni]O[Sr]
O (1a) [Ni]O[Sr]
O (1a) [Ni]O[Sr].[Sr]
O (1a) [Ni]O[Sr].[Sr]
Al (1a) [O][Al]([O])([O])[O]
Al (1a)... | Al2Cu4Ni2O14Sr4 | Sr Sr Sr Sr Al Al Cu Cu Cu Cu Ni Ni O O O O O O O O O O O O O O 0 14 o o o 0 22 o - o 0 22 o o o 0 24 - o o 0 24 o o o 0 12 o o o 0 18 o o o 1 13 o o o 1 23 o + o 1 23 o o o 1 15 o o o 1 25 o o o 1 25 + o o 1 19 o o o 2 13 o o o 2 24 o o o 2 24 o + o 2 22 o o o 2 22 + o o 2 16 o + o 2 20 + o o 3 17 - - o 3 25 o o o 3 2... | 5.3 5.4 12.1
102 102 89
Sr
0.34 0.34 0.70
Sr
0.64 0.66 0.30
Sr
0.84 0.86 0.70
Sr
0.14 0.14 0.30
Al
0.99 0.00 0.00
Al
0.49 0.50 0.00
Cu
0.93 0.45 0.88
Cu
0.05 0.56 0.12
Cu
0.43 0.94 0.88
Cu
0.55 0.06 0.12
Ni
0.27 0.68 0.50
Ni
0.77 0.32 0.50
O
0.13 0.36 0.50
O
0.63 0.64 0.50
O
0.25 0.27 0.89
O
0.36 0.73 0.11
O
0.75 0.13 ... | 2.84 | -1.720686 | 0.508005 | -0.065373 | -0.065373 | 0.049302 | 0.163978 | 0.221316 | 0.278653 | 0.393329 | 0.508005 |
mb-mp-gap-000406 | data_LaZnCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53
_cell_length_b 5.36
_cell_length_c 7.65
_cell_angle_alpha 89.75
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnCrFeO6
_chemical_formula_sum 'La2 Zn2 Cr2 Fe2 O12'
_cel... | data_LaZnCrFeO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.36
_cell_length_b 5.53
_cell_length_c 9.32
_cell_angle_alpha 90.0
_cell_angle_beta 124.85
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaZnCrFeO6
_chemical_formula_sum 'La2 Zn2 Cr2 Fe2 O12'
_cell_... | La
La 1 5.2
Zn 1 3.7 2 47
Zn 2 3.7 3 88 1 -179
Cr 3 3.2 1 56 2 -49
Cr 4 3.2 2 60 5 85
Fe 2 3.3 6 68 5 -61
Fe 4 3.2 3 35 2 -99
O 2 2.6 7 78 5 -85
O 2 2.6 9 68 4 -32
O 2 2.6 10 69 9 -78
O 3 2.2 1 43 5 -146
O 5 2.0 3 42 1 57
O 3 2.1 11 53 13 -170
O 5 1.9 7 13 2 -26
O 8 2.0 4 47 2 -43
O 6 1.9 2 41 4 -52
O 5 1.9 8 13 3 -63
... | La La Zn Zn Cr Cr Fe Fe O O O O O O O O O O O O | La La Zn Zn Cr Cr Fe Fe O O O O O O O O O O O O 5.53 5.36 7.65 89 90 90 | Pc
O (2a) [Cr]1O[Fe][La][Zn]O1
O (2a) [Fe]O[Cr][La][Zn]
O (2a) [Fe][La][Cr]O[Zn]
O (2a) [La]O[Cr]1O[La][Fe]O1.[Zn]
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
O (2a) [O][Cr]O[Fe].[Zn].[La]
Fe (2a) [O][Fe]([O])([O])([O])([O])[O]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
Zn (2a) [O][Zn]([O])[O].[O].[O].[O]
O (2a) [Zn][... | Cr2Fe2La2O12Zn2 | La La Zn Zn Cr Cr Fe Fe O O O O O O O O O O O O 0 18 - o o 0 17 - o o 0 19 - + o 0 11 o o o 0 12 o o o 0 9 o + - 0 13 o + o 0 10 o + o 1 10 o o o 1 9 o o o 1 12 o o o 1 11 o o + 1 8 o o o 1 15 o o o 1 16 o o o 1 14 o o o 2 13 o o o 2 11 o o o 2 12 o o o 2 19 o o o 2 18 o o o 2 17 o o o 3 14 o - o 3 15 o o o 3 16 o o o ... | 5.5 5.4 7.6
89 90 90
La
0.03 0.99 0.25
La
0.47 0.49 0.75
Zn
0.53 0.52 0.25
Zn
0.97 0.02 0.75
Cr
0.51 1.00 0.50
Cr
0.99 0.50 1.00
Fe
0.50 1.00 1.00
Fe
1.00 0.50 0.50
O
0.02 0.64 0.76
O
0.20 0.20 0.94
O
0.21 0.19 0.56
O
0.29 0.69 0.06
O
0.30 0.70 0.44
O
0.48 0.14 0.26
O
0.54 0.92 0.74
O
0.74 0.27 0.56
O
0.74 0.28 0.95
O
... | 1.058 | -0.917509 | -0.518718 | -0.004859 | -0.004859 | -0.107631 | -0.210403 | -0.261789 | -0.313175 | -0.415946 | -0.518718 |
mb-mp-gap-000408 | data_Sr2Cu2NiO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13
_cell_length_b 5.2
_cell_length_c 13.07
_cell_angle_alpha 101.44
_cell_angle_beta 101.1
_cell_angle_gamma 90.17
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu2NiO7
_chemical_formula_sum 'Sr4 Cu4 Ni2 O14'
_cell... | data_Sr2Cu2NiO7
_symmetry_space_group_name_H-M Ima2
_cell_length_a 25.12
_cell_length_b 5.2
_cell_length_c 5.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Sr2Cu2NiO7
_chemical_formula_sum 'Sr8 Cu8 Ni4 O28'
_cell_vol... | Sr
Sr 1 6.2
Sr 1 3.7 2 54
Sr 2 3.7 1 54 3 -180
Cu 1 3.5 3 58 4 141
Cu 2 3.4 4 58 3 -141
Cu 3 3.4 1 58 5 -77
Cu 4 3.4 2 58 6 77
Ni 4 3.4 1 42 2 -38
Ni 9 3.2 2 61 3 -54
O 9 1.9 4 49 1 -19
O 10 1.9 9 32 2 56
O 1 2.6 5 83 7 -86
O 6 1.9 2 49 8 -123
O 5 1.9 13 27 1 -95
O 14 2.6 2 61 6 -135
O 7 1.9 5 13 15 -77
O 8 1.9 16 27 2... | Sr Sr Sr Sr Cu Cu Cu Cu Ni Ni O O O O O O O O O O O O O O | Sr Sr Sr Sr Cu Cu Cu Cu Ni Ni O O O O O O O O O O O O O O 5.13 5.2 13.07 101 101 90 | P1
O (1a) O1[Ni]2[Sr][Ni]1[Sr]2
O (1a) O1[Ni]2[Sr][Ni]1[Sr]2
Cu (1a) [O][Cu]([O])([O])[O]
Cu (1a) [O][Cu]([O])([O])[O]
Cu (1a) [O][Cu]([O])([O])[O]
Cu (1a) [O][Cu]([O])([O])[O]
O (1a) [O][Ni]
O (1a) [O][Ni]
O (1a) [O][Ni]
O (1a) [O][Ni]
Ni (1a) [O][Ni]([O])([O])[O]
Ni (1a) [O][Ni]([O])([O])[O]
Sr (1a) [O][Sr][O].[O].[O... | Cu4Ni2O14Sr4 | Sr Sr Sr Sr Cu Cu Cu Cu Ni Ni O O O O O O O O O O O O O O 0 10 o o o 0 20 o - o 0 20 o o o 0 22 - o o 0 22 o o o 0 12 o o o 0 18 o o o 0 14 o o o 0 16 o o o 1 19 o o o 1 13 o o o 1 23 o o o 1 23 + o o 1 17 o o o 1 21 o o o 1 21 o + o 1 11 o o o 1 15 o o o 2 22 o o o 2 22 o + o 2 20 o o o 2 20 + o o 2 11 o o o 2 16 o o ... | 5.1 5.2 13.1
101 101 90
Sr
0.33 0.35 0.70
Sr
0.63 0.65 0.30
Sr
0.83 0.85 0.70
Sr
0.13 0.15 0.30
Cu
0.92 0.44 0.88
Cu
0.04 0.56 0.12
Cu
0.42 0.94 0.88
Cu
0.54 0.06 0.12
Ni
0.28 0.68 0.50
Ni
0.78 0.32 0.50
O
0.15 0.34 0.50
O
0.65 0.65 0.50
O
0.15 0.18 0.85
O
0.31 0.83 0.15
O
0.65 0.17 0.85
O
0.81 0.83 0.15
O
0.65 0.67 0.... | 1.83 | -1.759412 | -0.07392 | -0.068291 | -0.068291 | -0.069417 | -0.070543 | -0.071106 | -0.071669 | -0.072794 | -0.07392 |
mb-mp-gap-000411 | data_CaPr(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64
_cell_length_b 5.9
_cell_length_c 8.06
_cell_angle_alpha 89.37
_cell_angle_beta 90.0
_cell_angle_gamma 89.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr(WO3)2
_chemical_formula_sum 'Ca2 Pr2 W4 O12'
_cell_vol... | data_CaPr(WO3)2
_symmetry_space_group_name_H-M P2_1
_cell_length_a 5.9
_cell_length_b 5.64
_cell_length_c 8.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.63
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 4
_chemical_formula_structural CaPr(WO3)2
_chemical_formula_sum 'Ca2 Pr2 W4 O12'
_cell_volum... | Ca
Ca 1 5.6
Pr 1 3.9 2 131
Pr 2 3.9 1 49 3 0
W 3 3.2 1 55 4 145
W 2 3.4 4 55 1 -49
W 1 3.4 2 36 4 100
W 2 3.4 4 63 7 84
O 4 2.4 7 75 8 85
O 5 2.1 1 52 7 42
O 7 2.2 1 53 9 -43
O 1 2.4 3 42 4 2
O 5 2.1 1 43 3 -55
O 4 2.5 12 62 9 98
O 7 2.1 1 48 11 -128
O 8 2.1 4 32 2 -56
O 7 2.1 6 17 4 6
O 4 2.6 16 75 14 -32
O 6 2.1 4 51... | Ca Ca Pr Pr W W W W O O O O O O O O O O O O | Ca Ca Pr Pr W W W W O O O O O O O O O O O O 5.64 5.9 8.06 89 90 89 | P2_1
O (2a) [Ca][Pr]1[W]O[W]1
O (2a) [Ca][Pr]1[W]O[W]1[Pr]
Ca (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Pr (2a) [O][Pr]([O])([O])([O])([O])[O].[O].[O]
W (2a) [O][W]([O])([O])([O])([O])[O]
W (2a) [O][W]([O])([O])([O])([O])[O]
O (2a) [O][W]1O[W]2[Pr]1[Ca]2
O (2a) [Pr][Ca][W]1O[W][Ca]1
O (2a) [W]1O[W][Ca]1.[Pr]
O (2a) [W]1O... | Ca2O12Pr2W4 | Ca Ca Pr Pr W W W W O O O O O O O O O O O O 0 10 o o o 0 9 o o o 0 11 o o o 0 12 o o o 0 14 o o o 0 15 o o + 0 19 o o o 1 17 o - o 1 18 o - o 1 15 o o o 1 16 o o o 1 13 + - o 1 9 + o - 1 8 + o o 2 19 - o o 2 17 - o + 2 14 - + o 2 11 o o o 2 12 o o o 2 10 o + o 2 9 o + o 3 8 o o o 3 12 o o - 3 13 o o o 3 15 o o o 3 16 o... | 5.6 5.9 8.1
89 89 89
Ca
0.48 0.45 0.76
Ca
0.98 0.05 0.24
Pr
0.02 0.94 0.76
Pr
0.52 0.56 0.24
W
0.00 0.50 1.00
W
1.00 0.50 0.50
W
0.50 0.00 0.50
W
0.50 0.00 0.00
O
0.11 0.46 0.26
O
0.19 0.20 0.94
O
0.20 0.21 0.56
O
0.30 0.71 0.56
O
0.31 0.70 0.94
O
0.39 0.97 0.26
O
0.61 0.04 0.74
O
0.69 0.30 0.06
O
0.69 0.29 0.44
O
0.81... | 1.484 | -0.649408 | -0.273273 | 0.015341 | 0.015341 | -0.042382 | -0.100105 | -0.128966 | -0.157827 | -0.21555 | -0.273273 |
mb-mp-gap-000414 | data_LaMgCrCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.38
_cell_length_c 7.79
_cell_angle_alpha 90.0
_cell_angle_beta 89.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgCrCoO6
_chemical_formula_sum 'La2 Mg2 Cr2 Co2 O12'
_cel... | data_LaMgCrCoO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.31
_cell_length_b 5.38
_cell_length_c 9.39
_cell_angle_alpha 90.0
_cell_angle_beta 124.01
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaMgCrCoO6
_chemical_formula_sum 'La2 Mg2 Cr2 Co2 O12'
_cell_... | La
La 1 5.3
Mg 1 3.9 2 48
Mg 2 3.6 3 86 1 90
Cr 3 3.1 4 37 2 94
Cr 4 3.1 2 57 5 174
Co 1 3.3 3 57 2 129
Co 4 3.1 1 0 2 67
O 2 2.3 5 80 3 -97
O 3 2.3 5 93 7 156
O 5 1.9 3 52 9 -34
O 7 1.9 3 33 10 -25
O 3 2.2 11 68 2 44
O 2 2.5 13 66 9 92
O 5 2.0 3 44 11 -130
O 5 1.9 8 14 4 -51
O 6 1.9 4 52 2 -52
O 8 1.9 2 55 1 -24
O 6 1... | La La Mg Mg Cr Cr Co Co O O O O O O O O O O O O | La La Mg Mg Cr Cr Co Co O O O O O O O O O O O O 5.31 5.38 7.79 90 89 90 | Pc
O (2a) O1[Cr][La][Co]1.[Mg]
O (2a) [La]O[Co]1O[Mg]O[Cr](O1)([O])[O]
O (2a) [La][Co]1O[Cr]O[Mg]1
O (2a) [La][Cr]1O[Co]O[Mg]1
O (2a) [Mg]O[Co]O[Cr]
O (2a) [Mg]O[Cr]O[Co]
Co (2a) [O][Co]([O])([O])([O])([O])[O]
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
Mg (2a) [O][Mg][O].[O]... | Co2Cr2La2Mg2O12 | La La Mg Mg Cr Cr Co Co O O O O O O O O O O O O 0 17 o o o 0 18 o o + 0 19 o o o 0 14 o + o 0 12 + o o 0 11 + o o 0 10 + + o 0 9 + + o 1 8 o o o 1 11 o o - 1 13 o o o 1 12 o o o 1 16 o o o 1 15 o o o 1 18 o o o 1 17 o o o 2 10 o o o 2 9 o o o 2 12 o o o 2 11 o o o 2 14 o o o 2 19 o o o 3 18 o - o 3 17 o - o 3 16 o o o ... | 5.3 5.4 7.8
90 89 90
La
1.00 0.97 0.75
La
0.50 0.53 0.25
Mg
0.48 0.45 0.76
Mg
0.98 0.05 0.26
Cr
0.49 0.01 0.50
Cr
0.99 0.49 0.00
Co
0.49 1.00 1.00
Co
0.99 0.50 0.50
O
0.07 0.44 0.25
O
0.22 0.24 0.94
O
0.23 0.23 0.55
O
0.32 0.70 0.94
O
0.33 0.70 0.56
O
0.37 0.98 0.25
O
0.57 0.06 0.75
O
0.72 0.26 0.44
O
0.73 0.27 0.05
O
... | 1.034 | -1.145502 | -0.532546 | -0.022037 | -0.022037 | -0.124139 | -0.226241 | -0.277291 | -0.328342 | -0.430444 | -0.532546 |
mb-mp-gap-000416 | data_LaVZnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36
_cell_length_b 5.45
_cell_length_c 7.77
_cell_angle_alpha 90.0
_cell_angle_beta 89.88
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaVZnCrO6
_chemical_formula_sum 'La2 V2 Zn2 Cr2 O12'
_cell_v... | data_LaVZnCrO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.36
_cell_length_b 5.45
_cell_length_c 9.45
_cell_angle_alpha 90.0
_cell_angle_beta 124.66
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaVZnCrO6
_chemical_formula_sum 'La2 V2 Zn2 Cr2 O12'
_cell_vol... | La
La 1 5.3
V 2 3.5 1 141
V 2 3.3 3 106 1 111
Zn 4 3.3 1 29 2 -113
Zn 4 3.2 3 35 2 -175
Cr 5 3.3 6 35 2 96
Cr 2 3.3 3 67 7 -119
O 8 2.0 2 44 3 106
O 5 2.6 7 85 1 86
O 7 2.0 5 53 9 -37
O 5 2.2 1 45 10 -60
O 5 2.1 11 66 1 -40
O 2 2.5 13 67 9 92
O 7 2.0 5 49 10 -51
O 4 1.9 7 15 2 -14
O 3 1.8 2 42 6 -55
O 4 2.0 2 54 16 -14... | La La V V Zn Zn Cr Cr O O O O O O O O O O O O | La La V V Zn Zn Cr Cr O O O O O O O O O O O O 5.36 5.45 7.77 90 89 90 | Pc
O (2a) [Cr][La][V]O[Zn]
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
O (2a) [O][V@@]12O[Cr]([La]1)[La]2[Zn]
V (2a) [O][V]([O])([O])([O])([O])[O]
Zn (2a) [O][Zn]([O])[O].[O].[O].[O].[O].[O]
O (2a) [V]O[Cr].[Zn].[La]
O (2a) [V]O[Cr].[Zn].[La]
O (2a) [V]O[Cr][La]
O (2a) [Zn][L... | Cr2La2O12V2Zn2 | La La V V Zn Zn Cr Cr O O O O O O O O O O O O 0 19 - o o 0 17 - o o 0 18 - o + 0 14 - + o 0 12 o o o 0 11 o o o 0 10 o + o 0 9 o + o 1 8 o o o 1 13 o o o 1 11 o o - 1 12 o o o 1 16 o o o 1 15 o o o 1 18 o o o 1 17 o o o 2 11 o - - 2 13 o - o 2 9 o o - 2 18 o - o 2 14 o o - 2 16 o o o 3 15 o o o 3 17 o o o 3 19 o o o 3 ... | 5.4 5.4 7.8
90 89 90
La
0.01 0.96 0.75
La
0.51 0.54 0.25
V
0.50 0.01 0.00
V
1.00 0.49 0.50
Zn
0.49 0.48 0.75
Zn
0.99 0.02 0.25
Cr
0.50 0.00 0.50
Cr
0.00 0.50 0.00
O
0.08 0.46 0.25
O
0.22 0.22 0.95
O
0.21 0.23 0.55
O
0.32 0.70 0.95
O
0.31 0.69 0.56
O
0.37 0.98 0.25
O
0.58 0.04 0.75
O
0.72 0.28 0.45
O
0.71 0.27 0.05
O
0.... | 1.064 | -1.011361 | -0.515261 | -0.01193 | -0.01193 | -0.112596 | -0.213263 | -0.263596 | -0.313929 | -0.414595 | -0.515261 |
mb-mp-gap-000417 | data_Ca3(TiS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12
_cell_length_b 7.55
_cell_length_c 13.31
_cell_angle_alpha 28.27
_cell_angle_beta 90.49
_cell_angle_gamma 104.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(TiS2)4
_chemical_formula_sum 'Ca3 Ti4 S8'
_cell_vol... | data_Ca3(TiS2)4
_symmetry_space_group_name_H-M C2/m
_cell_length_a 12.31
_cell_length_b 7.16
_cell_length_c 9.02
_cell_angle_alpha 90.0
_cell_angle_beta 132.47
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ca3(TiS2)4
_chemical_formula_sum 'Ca6 Ti8 S16'
_cell_volu... | Ca
Ca 1 6.7
Ca 1 3.6 2 90
Ti 2 3.3 1 176 3 120
Ti 4 3.2 2 94 1 0
Ti 4 3.7 2 87 5 -122
Ti 4 3.4 5 62 6 1
S 1 2.8 3 51 2 28
S 7 2.5 4 48 6 51
S 3 2.8 8 79 1 180
S 6 2.5 9 90 7 -94
S 7 2.5 4 47 5 60
S 2 2.8 8 40 9 84
S 6 2.5 7 45 9 -180
S 8 3.5 10 60 13 0 | Ca Ca Ca Ti Ti Ti Ti S S S S S S S S | Ca Ca Ca Ti Ti Ti Ti S S S S S S S S 7.12 7.55 13.31 28 90 104 | C2/m
Ca (1d) [S][Ca][S].[S].[S].[S].[S]
Ca (2f) [S][Ca][S].[S].[S].[S].[S]
Ti (2g) [S][Ti]([S])([S])([S])([S])[S]
S (2i) [Ca]1[S]234[Ti@@]51[Ti]3[Ti@@]45[Ca]2
Ti (2i) [S][Ti]([S])([S])([S])([S])[S]
S (2i) [Ti]1[Ca]S231([Ti][Ca]3)[Ti][Ca]2
S (4j) [Ti][S]123[Ca][Ti]3[Ti]2[Ca]1 | Ca3S8Ti4 | Ca Ca Ca Ti Ti Ti Ti S S S S S S S S 0 14 - - o 0 10 - - o 0 9 - o o 0 12 o - o 0 11 o o - 0 7 o o o 1 13 - - o 1 12 o o o 1 10 - o o 1 11 o - o 1 9 - - + 1 8 o o o 2 12 o - o 2 8 o - o 2 7 o o o 2 14 o - o 2 13 o o - 2 9 o o o 3 14 - - + 3 10 - o o 3 9 - - + 3 12 o - + 3 8 o o o 3 11 o o o 4 10 - o o 4 13 - o o 4 9 - ... | 7.1 7.6 13.3
28 90 104
Ca
0.00 0.00 0.25
Ca
0.00 0.00 0.75
Ca
0.50 0.00 0.25
Ti
0.00 0.06 0.97
Ti
0.00 0.94 0.53
Ti
0.52 0.02 0.99
Ti
0.48 0.98 0.51
S
0.33 0.33 0.23
S
0.33 0.34 0.72
S
0.83 0.33 0.23
S
0.83 0.33 0.72
S
0.17 0.67 0.78
S
0.17 0.67 0.27
S
0.67 0.66 0.78
S
0.67 0.67 0.27 | 2.974 | -0.202872 | 0.585211 | 0.048985 | 0.048985 | 0.15623 | 0.263475 | 0.317098 | 0.37072 | 0.477965 | 0.585211 |
mb-mp-gap-000419 | data_Mg(CoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.0
_cell_length_b 6.86
_cell_length_c 6.86
_cell_angle_alpha 89.16
_cell_angle_beta 120.61
_cell_angle_gamma 120.62
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(CoS2)2
_chemical_formula_sum 'Mg2 Co4 S8'
_cell_volume... | data_Mg(CoS2)2
_symmetry_space_group_name_H-M Imma
_cell_length_a 6.83
_cell_length_b 7.0
_cell_length_c 9.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural Mg(CoS2)2
_chemical_formula_sum 'Mg4 Co8 S16'
_cell_volume 4... | Mg
Mg 1 7.7
Co 1 3.4 2 78
Co 1 3.4 3 60 2 -22
Co 3 3.4 4 60 1 180
Co 2 3.4 4 46 1 0
S 5 2.3 3 42 4 122
S 3 2.3 4 42 1 -61
S 3 2.3 5 42 4 50
S 6 2.3 4 41 1 6
S 4 2.3 10 82 8 -97
S 4 2.3 6 41 2 6
S 5 2.3 4 42 8 -84
S 6 2.3 12 82 10 83 | Mg Mg Co Co Co Co S S S S S S S S | Mg Mg Co Co Co Co S S S S S S S S 7.0 6.86 6.86 89 120 120 | Imma
Co (2a) [S][Co]([S])([S])([S])([S])[S]
Mg (2b) [S][Mg][S].[S].[S].[S].[S]
Co (2d) [S][Co]([S])([S])([S])([S])[S]
S (4h) [Mg]S([Co])([Co])[Co]
S (4i) [Mg][S]([Co])([Co])([Co])[Mg] | Co4Mg2S8 | Mg Mg Co Co Co Co S S S S S S S S 0 7 o o o 0 13 o + o 0 12 + + + 0 9 o o o 0 6 + o + 0 11 + + + 1 9 - - - 1 10 o o - 1 11 o o o 1 7 o - - 1 8 o - o 1 12 + o o 2 6 o o o 2 11 o + o 2 10 o + o 2 8 o o o 2 7 o o o 2 13 o + o 3 12 o o o 3 8 o o o 3 7 o o o 3 11 o o o 3 10 o o o 3 9 o o o 4 10 - o - 4 9 - o - 4 6 o o o 4 1... | 7.0 6.9 6.9
89 120 120
Mg
1.00 1.00 1.00
Mg
0.50 0.00 0.00
Co
0.50 1.00 0.50
Co
0.50 0.50 0.50
Co
0.00 0.50 0.00
Co
1.00 0.50 0.50
S
0.03 0.74 0.26
S
0.47 0.74 0.70
S
0.47 0.74 0.26
S
0.97 0.70 0.74
S
0.53 0.26 0.74
S
0.53 0.26 0.30
S
0.03 0.30 0.26
S
0.97 0.26 0.74 | 2.47 | -0.36739 | 0.294824 | 0.036589 | 0.036589 | 0.088236 | 0.139883 | 0.165707 | 0.19153 | 0.243177 | 0.294824 |
mb-mp-gap-000420 | data_YV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36
_cell_length_b 6.36
_cell_length_c 6.37
_cell_angle_alpha 117.99
_cell_angle_beta 120.96
_cell_angle_gamma 90.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural YV2O4
_chemical_formula_sum 'Y2 V4 O8'
_cell_volume 183.43... | data_YV2O4
_symmetry_space_group_name_H-M Imma
_cell_length_a 6.27
_cell_length_b 6.55
_cell_length_c 8.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural YV2O4
_chemical_formula_sum 'Y4 V8 O16'
_cell_volume 366.85
_ce... | Y
Y 1 5.5
V 2 3.7 1 43
V 1 3.7 3 65 2 -97
V 2 3.2 4 35 3 -121
V 5 3.1 1 30 2 60
O 4 2.0 3 66 1 90
O 5 2.2 3 71 2 -97
O 2 2.3 8 57 3 -88
O 3 2.0 6 27 5 -30
O 3 2.0 1 31 7 72
O 1 2.3 7 55 11 117
O 4 2.0 5 28 10 131
O 12 3.2 7 62 4 -85 | Y Y V V V V O O O O O O O O | Y Y V V V V O O O O O O O O 6.36 6.36 6.37 117 120 90 | Imma
Y (2b) [O][Y]([O])([O])([O])([O])[O]
V (2d) [O][V]([O])([O])([O])([O])[O]
V (2e) [O][V]([O])([O])[O]
O (4h) [V]O[V]1[V][Y]1
O (4i) [V]O[V]1[Y][Y]1 | O8V4Y2 | Y Y V V V V O O O O O O O O 0 12 - o - 0 7 - o - 0 13 - o o 0 8 o o - 0 11 o o o 0 10 o o o 1 13 - - o 1 6 - - o 1 12 - o o 1 10 o - o 1 9 o o o 1 8 o o o 2 10 o o o 2 11 o o + 2 9 o o o 2 13 o o + 3 8 o o - 3 6 o o o 3 7 o o - 3 12 o o o 4 11 o - o 4 10 o - o 4 9 o o o 4 6 o - o 4 12 o o o 4 7 o o o 5 6 - - - 5 13 - -... | 6.4 6.4 6.4
117 120 90
Y
0.00 0.50 0.00
Y
0.00 0.00 0.50
V
0.37 0.62 0.75
V
0.63 0.38 0.25
V
0.50 0.00 0.50
V
0.00 0.00 0.00
O
0.74 0.75 0.51
O
0.74 0.24 0.99
O
0.24 0.24 1.00
O
0.26 0.25 0.49
O
0.25 0.76 0.50
O
0.26 0.76 0.01
O
0.75 0.24 0.50
O
0.76 0.76 0.00 | 0.688 | -0.650624 | -0.731899 | 0.015249 | 0.015249 | -0.13418 | -0.28361 | -0.358325 | -0.43304 | -0.582469 | -0.731899 |
mb-mp-gap-000421 | data_Ti9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92
_cell_length_b 5.12
_cell_length_c 17.75
_cell_angle_alpha 98.11
_cell_angle_beta 90.02
_cell_angle_gamma 106.61
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti9O13
_chemical_formula_sum 'Ti9 O13'
_cell_volume 251.4... | data_Ti9O13
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.81
_cell_length_b 2.92
_cell_length_c 17.75
_cell_angle_alpha 90.0
_cell_angle_beta 98.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ti9O13
_chemical_formula_sum 'Ti18 O26'
_cell_volume 502.97
... | Ti
Ti 1 8.6
Ti 1 8.5 2 145
Ti 1 3.0 2 45 3 -17
Ti 1 3.0 4 62 3 24
Ti 2 2.9 4 57 1 180
Ti 3 2.9 5 57 1 -34
Ti 4 3.0 6 29 5 -65
Ti 5 3.0 1 70 7 -15
O 2 2.1 6 136 8 81
O 8 1.8 6 18 2 0
O 9 1.8 7 18 3 0
O 6 2.1 2 45 11 -92
O 7 2.1 3 45 12 92
O 2 2.0 10 83 13 93
O 3 2.0 14 93 12 -53
O 4 2.0 1 82 15 0
O 5 2.0 16 22 12 180
O ... | Ti Ti Ti Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O O | Ti Ti Ti Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O O 2.92 5.12 17.75 98 90 106 | C2/m
O (1a) O1[Ti][Ti]2[Ti][Ti]([Ti]1)[Ti]2
Ti (1d) [O][Ti]([O])([O])([O])([O])[O]
O (2i) O1[Ti]2[Ti]1[Ti]12[Ti]2[Ti]1[Ti]2
Ti (2i) [O][Ti]([O])([O])([O])([O])[O]
Ti (2i) [O][Ti]([O])([O])([O])([O])[O]
Ti (2i) [O][Ti]([O])([O])([O])([O])[O]
Ti (2i) [O][Ti]([O])([O])([O])[O]
O (2i) [Ti]1[Ti]O1.[Ti]1[Ti][Ti]1
O (2i) [Ti]... | O13Ti9 | Ti Ti Ti Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O O 0 21 - - o 0 21 o - o 0 20 o o o 0 20 + o o 0 19 o o o 0 18 o - o 1 9 o o o 1 9 + o o 1 12 o o o 1 12 + o o 1 14 o o o 1 13 o o - 2 13 - o o 2 13 o o o 2 12 o o + 2 15 o o o 2 9 o + + 2 9 + + + 3 20 o o o 3 20 + o o 3 18 o o o 3 18 + o o 3 21 o o o 3 16 o o o 4 19 - ... | 2.9 5.1 17.8
98 90 106
Ti
0.50 0.00 0.50
Ti
0.66 0.31 0.04
Ti
0.34 0.69 0.96
Ti
0.76 0.51 0.42
Ti
0.24 0.49 0.58
Ti
0.93 0.86 0.13
Ti
0.07 0.14 0.87
Ti
0.98 0.96 0.32
Ti
0.02 0.04 0.68
O
0.00 0.00 0.00
O
0.90 0.80 0.23
O
0.10 0.20 0.77
O
0.30 0.60 0.08
O
0.70 0.40 0.92
O
0.57 0.13 0.13
O
0.43 0.87 0.87
O
0.62 0.24 0.33... | 0.933 | -1.879882 | -0.590739 | -0.077368 | -0.077368 | -0.180042 | -0.282716 | -0.334053 | -0.38539 | -0.488064 | -0.590739 |
mb-mp-gap-000422 | data_Li(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59
_cell_length_b 10.59
_cell_length_c 5.29
_cell_angle_alpha 31.63
_cell_angle_beta 31.63
_cell_angle_gamma 31.48
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(CoO2)4
_chemical_formula_sum 'Li1 Co4 O8'
_cell_volum... | data_Li(CoO2)4
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.01
_cell_length_b 5.75
_cell_length_c 5.29
_cell_angle_alpha 90.0
_cell_angle_beta 108.22
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Li(CoO2)4
_chemical_formula_sum 'Li2 Co8 O16'
_cell_volume... | Li
Co 1 17.6
Co 2 5.2 1 16
Co 3 2.9 2 74 1 15
Co 1 3.1 3 30 4 -78
O 3 1.9 4 41 2 31
O 3 4.0 4 91 6 138
O 7 3.0 4 54 3 -180
O 5 2.0 1 85 7 21
O 7 2.6 8 54 9 -34
O 5 2.0 1 44 9 -82
O 5 2.0 1 44 9 82
O 1 3.5 11 134 12 -140 | Li Co Co Co Co O O O O O O O O | Li Co Co Co Co O O O O O O O O 10.59 10.59 5.29 31 31 31 | C2/m
Li (1d) [Li][O].[O].[O].[O].[O].[O]
Co (2g) [O][Co]([O])([O])([O])([O])[O]
O (2i) [Co]O[Co].[Co]
O (2i) [Co]O[Co].[Li].[Co]
Co (2i) [O][Co]([O])([O])([O])([O])[O]
O (4j) [Co]O[Co].[Li].[Co] | Co4LiO8 | Li Co Co Co Co O O O O O O O O 0 11 o o o 0 8 o o + 0 10 o o o 0 6 + o o 0 12 o o - 0 7 o + o 1 6 o - o 1 12 - - o 1 7 - o o 1 10 o - - 1 5 o o - 1 11 - o - 2 5 o o o 2 11 - o o 2 8 - o o 2 9 o o - 2 6 o o - 2 12 - o - 3 8 o - o 3 10 o - o 3 5 o o o 3 12 o - - 3 7 o o - 3 9 o o - 4 7 o o + 4 9 o o + 4 6 o o + 4 11 o o ... | 10.6 10.6 5.3
31 31 31
Li
0.75 0.75 0.50
Co
0.00 0.00 0.00
Co
0.00 0.50 0.00
Co
0.50 0.00 0.00
Co
0.50 0.50 1.00
O
0.14 0.14 0.26
O
0.11 0.64 0.30
O
0.64 0.11 0.30
O
0.64 0.64 0.23
O
0.36 0.36 0.74
O
0.39 0.86 0.70
O
0.86 0.39 0.70
O
0.86 0.86 0.77 | 0.561 | -0.66287 | -0.805071 | 0.014327 | 0.014327 | -0.149553 | -0.313433 | -0.395372 | -0.477312 | -0.641192 | -0.805071 |
mb-mp-gap-000423 | data_Mg(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27
_cell_length_b 5.42
_cell_length_c 7.58
_cell_angle_alpha 90.01
_cell_angle_beta 90.73
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(MoO3)2
_chemical_formula_sum 'Mg2 Mo4 O12'
_cell_volume ... | data_Mg(MoO3)2
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.27
_cell_length_b 5.42
_cell_length_c 9.17
_cell_angle_alpha 90.0
_cell_angle_beta 124.31
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural Mg(MoO3)2
_chemical_formula_sum 'Mg2 Mo4 O12'
_cell_volume 2... | Mg
Mg 1 5.1
Mo 2 3.2 1 93
Mo 3 3.8 2 119 1 -39
Mo 2 3.1 1 38 3 -131
Mo 1 3.5 5 66 4 60
O 6 2.0 1 31 5 -122
O 5 2.0 6 23 7 -154
O 1 2.5 7 119 5 163
O 3 1.9 2 52 4 -42
O 5 2.0 2 53 1 18
O 1 2.5 7 69 11 68
O 8 2.8 10 46 6 90
O 1 2.1 9 71 7 -73
O 5 2.0 1 37 11 156
O 6 2.0 7 91 8 -93
O 1 2.2 12 69 9 -74
O 4 1.9 12 10 7 24 | Mg Mg Mo Mo Mo Mo O O O O O O O O O O O O | Mg Mg Mo Mo Mo Mo O O O O O O O O O O O O 5.27 5.42 7.58 90 90 90 | Pc
O (2a) O1[Mo]2[Mg][Mo]1[Mg]2
O (2a) O1[Mo]2[Mg][Mo]1[Mg]2
O (2a) [Mg]O[Mo].[Mo]
O (2a) [Mg]O[Mo]O[Mo]
O (2a) [Mg][Mo]O[Mo]
O (2a) [Mo]O[Mo].[Mg]
Mg (2a) [O][Mg][O].[O].[O].[O].[O].[O].[O]
Mo (2a) [O][Mo]([O])([O])([O])([O])[O]
Mo (2a) [O][Mo]([O])([O])([O])([O])[O] | Mg2Mo4O12 | Mg Mg Mo Mo Mo Mo O O O O O O O O O O O O 0 14 o o o 0 16 o o o 0 13 o o o 0 6 o o o 0 8 o o o 0 11 o o o 1 17 - o o 1 15 - + o 1 10 o o o 1 9 o o o 1 7 o + o 1 12 o + o 2 9 o o o 2 16 o o + 2 12 o + o 2 8 o o + 2 15 o + o 2 13 o + + 3 13 o o + 3 17 o o o 3 8 o o + 3 12 + o o 3 14 + o + 3 9 + o o 4 6 - o o 4 11 - o o 4... | 5.3 5.4 7.6
90 90 89
Mg
0.51 0.56 0.25
Mg
0.01 0.94 0.75
Mo
0.51 1.00 0.99
Mo
0.99 0.49 1.00
Mo
0.01 0.50 0.49
Mo
0.49 0.01 0.50
O
0.67 0.32 0.43
O
0.17 0.19 0.56
O
0.80 0.79 0.06
O
0.30 0.71 0.95
O
0.30 0.71 0.56
O
0.80 0.79 0.45
O
0.17 0.18 0.93
O
0.67 0.31 0.06
O
0.13 0.47 0.25
O
0.63 0.03 0.75
O
0.42 0.95 0.26
O
0.... | 1.166 | -0.950521 | -0.456493 | -0.007346 | -0.007346 | -0.097175 | -0.187005 | -0.231919 | -0.276834 | -0.366663 | -0.456493 |
mb-mp-gap-000424 | data_Ta2TiZn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.93
_cell_length_c 10.15
_cell_angle_alpha 107.07
_cell_angle_beta 89.83
_cell_angle_gamma 90.04
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2TiZn2O8
_chemical_formula_sum 'Ta4 Ti2 Zn4 O16'
_cel... | data_Ta2TiZn2O8
_symmetry_space_group_name_H-M C2/c
_cell_length_a 19.41
_cell_length_b 5.93
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.17
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ta2TiZn2O8
_chemical_formula_sum 'Ta8 Ti4 Zn8 O32'
_cell_v... | Ta
Ta 1 6.0
Ta 2 5.0 1 64
Ta 1 5.0 3 67 2 180
Ti 2 3.6 3 47 1 131
Ti 5 3.1 3 65 2 -68
Zn 1 3.3 3 31 2 -39
Zn 7 3.2 4 28 1 107
Zn 8 3.2 3 47 7 87
Zn 7 3.2 9 59 2 13
O 9 3.3 1 64 4 81
O 2 2.0 6 27 10 -76
O 5 2.2 7 50 3 -97
O 4 2.0 8 67 1 -77
O 1 1.9 14 29 11 46
O 2 1.9 5 25 12 -153
O 3 1.9 6 25 5 16
O 4 1.9 14 98 11 -30
... | Ta Ta Ta Ta Ti Ti Zn Zn Zn Zn O O O O O O O O O O O O O O O O | Ta Ta Ta Ta Ti Ti Zn Zn Zn Zn O O O O O O O O O O O O O O O O 5.31 5.93 10.15 107 89 90 | P1
Ta (1a) [O][Ta]([O])([O])([O])([O])[O]
Ta (1a) [O][Ta]([O])([O])([O])([O])[O]
Ta (1a) [O][Ta]([O])([O])([O])([O])[O]
Ta (1a) [O][Ta]([O])([O])([O])([O])[O]
O (1a) [O][Ta]O[Ta].[Ti]
O (1a) [O][Ta]O[Ta].[Ti]
O (1a) [O][Ta]O[Ta].[Ti]
O (1a) [O][Ta]O[Ta].[Ti]
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
Ti (1a) [O][Ti]([O])([... | O16Ta4Ti2Zn4 | Ta Ta Ta Ta Ti Ti Zn Zn Zn Zn O O O O O O O O O O O O O O O O 0 13 o - o 0 14 o o o 0 18 o o o 0 10 + o o 0 24 o o o 0 23 o o o 1 25 o - o 1 22 o o o 1 11 o o o 1 19 + - o 1 12 o - o 1 15 o o o 2 21 o o o 2 19 o o o 2 12 - o o 2 25 o o o 2 16 o o o 2 11 o + o 3 17 o o o 3 10 o + o 3 24 - + o 3 13 o o o 3 20 o o o 3 18 ... | 5.3 5.9 10.2
107 89 90
Ta
0.73 0.26 0.23
Ta
0.77 0.03 0.77
Ta
0.27 0.74 0.77
Ta
0.23 0.97 0.23
Ti
0.75 0.63 1.00
Ti
0.25 0.37 1.00
Zn
0.77 0.43 0.56
Zn
0.72 0.87 0.43
Zn
0.23 0.57 0.44
Zn
0.27 0.13 0.57
O
0.07 0.20 0.14
O
0.42 0.06 0.86
O
0.92 0.81 0.86
O
0.57 0.94 0.14
O
0.59 0.43 0.12
O
0.91 0.32 0.88
O
0.41 0.57 0.8... | 1.814 | -1.695774 | -0.083139 | -0.063496 | -0.063496 | -0.067425 | -0.071353 | -0.073318 | -0.075282 | -0.07921 | -0.083139 |
mb-mp-gap-000425 | data_Mg2Co9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93
_cell_length_b 5.17
_cell_length_c 16.6
_cell_angle_alpha 98.16
_cell_angle_beta 90.03
_cell_angle_gamma 106.43
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Co9O13
_chemical_formula_sum 'Mg2 Co9 O13'
_cell_volum... | data_Mg2Co9O13
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.93
_cell_length_b 2.93
_cell_length_c 16.6
_cell_angle_alpha 90.0
_cell_angle_beta 98.52
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Mg2Co9O13
_chemical_formula_sum 'Mg4 Co18 O26'
_cell_volume ... | Mg
Mg 1 9.1
Co 2 5.0 1 31
Co 1 3.4 3 127 2 140
Co 2 3.4 3 146 1 111
Co 3 3.0 1 35 2 -33
Co 3 3.0 6 62 2 33
Co 4 3.0 1 61 6 -80
Co 5 3.0 2 61 7 80
Co 6 3.0 8 34 1 -134
Co 7 3.0 3 64 9 -17
O 4 2.1 1 91 8 -143
O 8 1.8 10 34 1 -30
O 9 1.8 11 34 2 30
O 8 2.1 4 45 1 -69
O 9 2.1 5 45 2 69
O 4 2.0 1 39 12 -87
O 5 2.0 2 39 14 -... | Mg Mg Co Co Co Co Co Co Co Co Co O O O O O O O O O O O O O | Mg Mg Co Co Co Co Co Co Co Co Co O O O O O O O O O O O O O 2.93 5.17 16.6 98 90 106 | P-1
O (1a) [Co][Co]O[Co][Co].[Co].[Co]
Co (1f) [O][Co]([O])([O])([O])([O])[O]
O (2i) [Co]O[Co].[Co][Co].[Co].[Co]
O (2i) [Co]O[Co].[Mg][Mg]
O (2i) [Co]O[Co]1[Mg]O[Mg][Co]1
O (2i) [Co][Co]O[Co].[Co][Co]
O (2i) [Co][Co]O[Co].[Co][Co].[Mg]
O (2i) [Mg]1[Mg]O1.[Co]O[Co].[Co]
Co (2i) [O][Co]([O])([O])([O])([O])[O]
Co (2i) [O... | Co9Mg2O13 | Mg Mg Co Co Co Co Co Co Co Co Co O O O O O O O O O O O O O 0 16 - o o 0 16 o o o 0 18 - o o 0 18 o o o 0 12 - o o 0 12 o o o 1 13 o o o 1 13 + o o 1 19 o o o 1 19 + o o 1 17 o o o 1 17 + o o 2 20 o - o 2 23 - - o 2 23 o - o 2 22 o o o 2 22 + o o 2 21 o o o 3 11 o o o 3 11 + o o 3 16 o o o 3 15 o o - 3 14 o o o 3 14 + o... | 2.9 5.2 16.6
98 90 106
Mg
0.21 0.42 0.23
Mg
0.79 0.58 0.77
Co
0.50 0.00 0.50
Co
0.65 0.29 0.04
Co
0.35 0.71 0.96
Co
0.75 0.51 0.42
Co
0.25 0.49 0.58
Co
0.93 0.87 0.13
Co
0.07 0.13 0.87
Co
1.00 0.99 0.33
Co
0.00 0.01 0.67
O
0.00 0.00 0.00
O
0.86 0.72 0.22
O
0.14 0.28 0.78
O
0.30 0.60 0.07
O
0.70 0.40 0.93
O
0.58 0.16 0.... | 1.128 | -1.600589 | -0.478387 | -0.056325 | -0.056325 | -0.140737 | -0.22515 | -0.267356 | -0.309562 | -0.393974 | -0.478387 |
mb-mp-gap-000427 | data_Sr2TiCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15
_cell_length_b 5.28
_cell_length_c 13.14
_cell_angle_alpha 101.58
_cell_angle_beta 101.1
_cell_angle_gamma 90.09
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiCu2O7
_chemical_formula_sum 'Sr4 Ti2 Cu4 O14'
_cel... | data_Sr2TiCu2O7
_symmetry_space_group_name_H-M Ima2
_cell_length_a 25.24
_cell_length_b 5.28
_cell_length_c 5.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Sr2TiCu2O7
_chemical_formula_sum 'Sr8 Ti4 Cu8 O28'
_cell_vo... | Sr
Sr 1 6.6
Sr 1 3.8 2 55
Sr 2 3.8 1 55 3 180
Ti 2 3.5 3 41 1 36
Ti 5 3.2 3 64 2 55
Cu 1 3.3 3 57 6 105
Cu 2 3.3 4 57 5 -112
Cu 3 3.3 1 57 7 -82
Cu 4 3.3 2 57 8 82
O 5 1.9 4 50 1 -18
O 6 1.9 5 32 3 -58
O 1 2.5 7 88 9 -89
O 8 1.9 2 48 10 -127
O 7 1.9 1 48 13 38
O 2 2.5 14 62 8 136
O 9 1.9 7 13 1 -42
O 10 1.9 2 46 16 39
... | Sr Sr Sr Sr Ti Ti Cu Cu Cu Cu O O O O O O O O O O O O O O | Sr Sr Sr Sr Ti Ti Cu Cu Cu Cu O O O O O O O O O O O O O O 5.15 5.28 13.14 101 101 90 | P1
O (1a) O=[Ti]
O (1a) O=[Ti]
O (1a) O=[Ti]
O (1a) O=[Ti]
Cu (1a) [O][Cu]([O])([O])[O]
Cu (1a) [O][Cu]([O])([O])[O]
Cu (1a) [O][Cu]([O])([O])[O]
Cu (1a) [O][Cu]([O])([O])[O]
Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
Sr (... | Cu4O14Sr4Ti2 | Sr Sr Sr Sr Ti Ti Cu Cu Cu Cu O O O O O O O O O O O O O O 0 20 o - o 0 22 - o o 0 22 o o o 0 12 o o o 0 10 o o o 0 18 o o o 0 14 o o o 0 16 o o o 1 19 o o o 1 13 o o o 1 21 o + o 1 23 o o o 1 23 + o o 1 17 o o o 1 11 o o o 1 15 o o o 2 20 o o o 2 20 + o o 2 11 o o o 2 16 o o o 2 22 o + o 2 14 o + o 2 18 + o o 2 12 + + ... | 5.2 5.3 13.1
101 101 90
Sr
0.34 0.34 0.71
Sr
0.63 0.65 0.29
Sr
0.84 0.87 0.71
Sr
0.13 0.13 0.29
Ti
0.30 0.68 0.50
Ti
0.80 0.32 0.50
Cu
0.92 0.44 0.88
Cu
0.04 0.56 0.12
Cu
0.42 0.94 0.88
Cu
0.54 0.06 0.12
O
0.16 0.35 0.50
O
0.66 0.65 0.50
O
0.15 0.18 0.85
O
0.31 0.82 0.15
O
0.65 0.17 0.85
O
0.81 0.83 0.15
O
0.65 0.67 0.... | 1.834 | -1.772757 | -0.071616 | -0.069296 | -0.069296 | -0.06976 | -0.070224 | -0.070456 | -0.070688 | -0.071152 | -0.071616 |
mb-mp-gap-000428 | data_Mg(BiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39
_cell_length_b 8.76
_cell_length_c 9.06
_cell_angle_alpha 69.57
_cell_angle_beta 78.72
_cell_angle_gamma 78.37
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(BiO2)4
_chemical_formula_sum 'Mg1 Bi4 O8'
_cell_volume ... | data_Mg(BiO2)4
_symmetry_space_group_name_H-M Cm
_cell_length_a 17.16
_cell_length_b 3.39
_cell_length_c 10.17
_cell_angle_alpha 90.0
_cell_angle_beta 124.2
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Mg(BiO2)4
_chemical_formula_sum 'Mg2 Bi8 O16'
_cell_volume ... | Mg
Bi 1 3.4
Bi 1 3.2 2 80
Bi 2 4.5 3 97 1 178
Bi 4 4.0 3 39 2 -179
O 4 2.2 5 26 2 95
O 4 2.2 2 28 6 107
O 3 2.2 5 29 6 -62
O 1 2.1 3 44 2 31
O 5 2.2 6 97 4 76
O 1 2.1 9 96 3 53
O 1 2.2 2 42 11 72
O 4 2.2 7 79 6 86 | Mg Bi Bi Bi Bi O O O O O O O O | Mg Bi Bi Bi Bi O O O O O O O O 3.39 8.76 9.06 69 78 78 | P1
O (1a) [Bi]O[Bi]([O])[O].[Bi]
O (1a) [Bi]O[Bi].[Bi]
O (1a) [Bi]O[Bi].[Bi]
O (1a) [Bi]O[Bi].[Bi]
O (1a) [Mg]1O[Mg]O1.[Bi]
O (1a) [Mg]1O[Mg]O1.[Bi][Bi].[Bi]
O (1a) [Mg]O[Bi].[Bi][Bi]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
... | Bi4MgO8 | Mg Bi Bi Bi Bi O O O O O O O O 0 11 - o o 0 11 o o o 0 10 - o o 0 10 o o o 0 8 o o o 1 9 o - o 1 9 + - o 1 8 o o o 1 8 + o o 1 11 o o o 2 8 o o o 2 7 - o o 2 7 o o o 2 12 o o - 3 6 o o o 3 6 + o o 3 10 o o + 3 12 o o o 3 12 + o o 3 5 o o o 4 5 - o o 4 5 o o o 4 11 - + o 4 11 o + o 4 9 o o o 4 7 o o o 10 11 o o o | 3.4 8.8 9.1
69 78 78
Mg
0.30 0.18 0.22
Bi
0.64 0.16 0.56
Bi
0.13 0.56 0.20
Bi
0.86 0.45 0.85
Bi
0.36 0.80 0.50
O
0.88 0.64 0.62
O
0.46 0.32 0.78
O
0.53 0.68 0.27
O
0.15 0.31 0.38
O
0.20 0.97 0.64
O
0.81 0.30 0.10
O
0.81 0.04 0.36
O
0.26 0.58 0.91 | 2.663 | -0.490641 | 0.406024 | 0.027303 | 0.027303 | 0.103047 | 0.178791 | 0.216663 | 0.254535 | 0.33028 | 0.406024 |
mb-mp-gap-000429 | data_Zn(SnO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24
_cell_length_b 8.07
_cell_length_c 8.32
_cell_angle_alpha 73.31
_cell_angle_beta 78.52
_cell_angle_gamma 78.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(SnO2)4
_chemical_formula_sum 'Zn1 Sn4 O8'
_cell_volume ... | data_Zn(SnO2)4
_symmetry_space_group_name_H-M Cm
_cell_length_a 15.81
_cell_length_b 3.24
_cell_length_c 9.79
_cell_angle_alpha 90.0
_cell_angle_beta 126.38
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Zn(SnO2)4
_chemical_formula_sum 'Zn2 Sn8 O16'
_cell_volume ... | Zn
Sn 1 3.4
Sn 1 3.2 2 79
Sn 2 3.8 3 94 1 174
Sn 3 3.8 4 39 2 177
O 5 2.1 4 28 2 -97
O 2 2.0 4 25 6 -95
O 5 2.1 3 28 6 65
O 1 2.1 2 37 3 -39
O 5 2.1 6 102 8 -164
O 1 1.9 9 112 3 66
O 5 2.2 6 80 10 77
O 4 2.0 7 79 6 85 | Zn Sn Sn Sn Sn O O O O O O O O | Zn Sn Sn Sn Sn O O O O O O O O 3.24 8.07 8.32 73 78 78 | P1
Sn (1a) [O][Sn]([O])([O])[O].[O].[O]
Sn (1a) [O][Sn]([O])([O])[O].[O].[O]
Sn (1a) [O][Sn]([O])([O])[O].[O].[O]
O (1a) [O][Sn]O[Sn].[O][Sn].[Zn].[Zn]
O (1a) [O][Sn]O[Sn][O].[Sn]
Sn (1a) [O][Sn][O].[O].[O]
O (1a) [O][Sn][O].[Sn]O[Sn]
Zn (1a) [O][Zn]([O])[O].[O].[O]
O (1a) [Sn]O[Sn].[Sn]
O (1a) [Sn]O[Sn].[Sn]
O (1a) [S... | O8Sn4Zn | Zn Sn Sn Sn Sn O O O O O O O O 0 10 - o o 0 10 o o o 0 8 o o o 0 11 o - o 0 11 - - o 1 9 o - o 1 9 + - o 1 8 o o o 1 8 + o o 1 6 o o o 1 11 o - o 2 8 o o o 2 7 - o o 2 7 o o o 2 12 o o - 3 6 o o o 3 6 + o o 3 10 o o + 3 12 o o o 3 12 + o o 3 5 o o o 4 5 - o o 4 5 o o o 4 11 - o o 4 11 o o o 4 9 o o o 4 7 o o o | 3.2 8.1 8.3
73 78 78
Zn
0.31 0.19 0.19
Sn
0.64 0.16 0.57
Sn
0.11 0.59 0.21
Sn
0.87 0.44 0.83
Sn
0.34 0.81 0.51
O
0.87 0.66 0.61
O
0.48 0.32 0.73
O
0.50 0.73 0.29
O
0.16 0.29 0.41
O
0.17 0.99 0.67
O
0.84 0.25 0.07
O
0.82 0.99 0.40
O
0.27 0.57 0.90 | 2.872 | -0.692935 | 0.526442 | 0.012061 | 0.012061 | 0.114938 | 0.217814 | 0.269252 | 0.32069 | 0.423566 | 0.526442 |
mb-mp-gap-000430 | data_ZnCoSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45
_cell_length_b 6.85
_cell_length_c 8.26
_cell_angle_alpha 90.28
_cell_angle_beta 39.84
_cell_angle_gamma 73.42
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoSiO5
_chemical_formula_sum 'Zn2 Co2 Si2 O10'
_cell_volu... | data_ZnCoSiO5
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.37
_cell_length_b 5.45
_cell_length_c 6.85
_cell_angle_alpha 106.58
_cell_angle_beta 107.29
_cell_angle_gamma 99.61
_symmetry_Int_Tables_number 2
_chemical_formula_structural ZnCoSiO5
_chemical_formula_sum 'Zn2 Co2 Si2 O10'
_cell_volu... | Zn
Zn 1 4.7
Co 1 3.2 2 96
Co 3 3.4 1 123 2 10
Si 1 2.8 2 47 3 -171
Si 2 2.8 3 16 4 -20
O 5 1.6 1 122 2 -174
O 5 1.6 2 30 7 21
O 6 1.6 4 24 3 -175
O 6 1.6 3 30 1 28
O 6 1.7 2 48 9 -93
O 6 1.7 2 47 11 -175
O 5 1.7 1 49 8 -89
O 5 1.7 1 46 13 176
O 2 2.0 8 74 12 -124
O 3 1.8 1 36 10 172 | Zn Zn Co Co Si Si O O O O O O O O O O | Zn Zn Co Co Si Si O O O O O O O O O O 5.45 6.85 8.26 90 39 73 | P1
O (1a) [Co]O[Co].[Zn]
O (1a) [Co]O[Co].[Zn]
Co (1a) [O][Co]([O])([O])([O])([O])[O]
Co (1a) [O][Co]([O])([O])([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Zn (1a) [O][Zn]([O])([O])([O])[O].[O]
Zn (1a) [O][Zn]([O])([O])([O])[O].[O]
O (1a) [Si]O[Co].[Zn]
O (1a) [Si]O[Co].[Zn]
O (1a) [Si]O[Co].... | Co2O10Si2Zn2 | Zn Zn Co Co Si Si O O O O O O O O O O 0 8 o - o 0 12 o o o 0 7 - o + 0 13 o o o 0 15 o o o 0 9 o o o 1 7 o o o 1 14 o o o 1 11 o o o 1 9 + o - 1 10 o o o 1 6 o + o 2 15 o o o 2 9 o o o 2 10 - o + 2 12 + o o 2 7 o o + 2 14 o o + 3 8 o o o 3 14 o o + 3 13 - + + 3 11 + o o 3 15 o + o 3 6 o + + 4 6 o o o 4 12 o o o 4 13 o ... | 5.4 6.8 8.3
90 39 73
Zn
0.42 0.25 0.72
Zn
0.59 0.72 0.26
Co
0.50 0.49 1.00
Co
0.50 0.98 0.99
Si
0.53 0.23 0.33
Si
0.46 0.74 0.67
O
0.50 0.04 0.23
O
0.65 0.40 0.16
O
0.49 0.93 0.76
O
0.34 0.57 0.84
O
0.90 0.61 0.33
O
0.13 0.84 0.68
O
0.10 0.37 0.66
O
0.86 0.13 0.31
O
0.49 0.74 0.08
O
0.50 0.23 0.91 | 1.146757 | -2.479667 | -0.46758 | -0.122558 | -0.122558 | -0.191562 | -0.260566 | -0.295069 | -0.329571 | -0.398575 | -0.46758 |
mb-mp-gap-000431 | data_MgCoSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37
_cell_length_b 6.73
_cell_length_c 8.62
_cell_angle_alpha 89.78
_cell_angle_beta 36.24
_cell_angle_gamma 75.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoSiO5
_chemical_formula_sum 'Mg2 Co2 Si2 O10'
_cell_volu... | data_MgCoSiO5
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.34
_cell_length_b 8.62
_cell_length_c 6.73
_cell_angle_alpha 90.0
_cell_angle_beta 115.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural MgCoSiO5
_chemical_formula_sum 'Mg4 Co4 Si4 O20'
_cell_volum... | Mg
Mg 1 4.6
Co 1 3.2 2 101
Co 3 3.4 1 122 2 -1
Si 1 3.0 2 47 3 179
Si 2 3.0 3 16 4 0
O 5 1.6 1 124 2 -153
O 5 1.6 2 41 7 71
O 6 1.6 4 32 3 -133
O 6 1.6 3 32 1 49
O 6 1.7 2 49 10 89
O 6 1.7 2 47 11 180
O 5 1.7 1 49 8 -89
O 5 1.7 1 46 13 180
O 2 2.0 8 71 5 -140
O 3 1.8 1 35 10 155 | Mg Mg Co Co Si Si O O O O O O O O O O | Mg Mg Co Co Si Si O O O O O O O O O O 5.37 6.73 8.62 89 36 75 | P1
Co (1a) [O][Co]([O])([O])([O])([O])[O]
Co (1a) [O][Co]([O])([O])([O])([O])[O]
O (1a) [O][Co]O[Co][O].[Mg]
O (1a) [O][Co]O[Co][O].[Mg]
Mg (1a) [O][Mg][O].[O].[O].[O].[O].[O]
Mg (1a) [O][Mg][O].[O].[O].[O].[O].[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
O (1a) [Si]O[Co]
O (1a) [Si]O[Co].[Mg]
O (1a) [... | Co2Mg2O10Si2 | Mg Mg Co Co Si Si O O O O O O O O O O 0 8 o - o 0 12 o o o 0 15 o o o 0 7 - o + 0 13 o o o 0 6 + o o 0 9 o o o 1 7 o o o 1 8 - o o 1 11 o o o 1 9 + o - 1 10 o o o 1 6 o + o 1 14 o o o 2 15 o o o 2 9 o o o 2 10 - o + 2 12 + o o 2 7 o o + 2 14 o o + 3 14 o o + 3 13 - + + 3 6 o + + 3 8 o o o 3 11 + o o 3 15 o + o 4 6 o o ... | 5.4 6.7 8.6
89 36 75
Mg
0.51 0.23 0.67
Mg
0.50 0.73 0.32
Co
0.50 0.49 1.00
Co
0.50 0.99 1.00
Si
0.50 0.24 0.33
Si
0.50 0.74 0.67
O
0.28 0.10 0.33
O
0.73 0.37 0.11
O
0.71 0.87 0.66
O
0.27 0.60 0.88
O
0.87 0.57 0.35
O
0.13 0.90 0.71
O
0.12 0.40 0.64
O
0.86 0.07 0.28
O
0.50 0.74 0.08
O
0.50 0.24 0.91 | 1.120757 | -2.518854 | -0.48256 | -0.12551 | -0.12551 | -0.19692 | -0.26833 | -0.304035 | -0.33974 | -0.41115 | -0.48256 |
mb-mp-gap-000432 | data_Ca(Cu2O3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.1
_cell_length_b 5.19
_cell_length_c 14.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 107.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Cu2O3)2
_chemical_formula_sum 'Ca2 Cu8 O12'
_cell_volum... | data_Ca(Cu2O3)2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.1
_cell_length_b 9.9
_cell_length_c 14.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Ca(Cu2O3)2
_chemical_formula_sum 'Ca4 Cu16 O24'
_cell_volume ... | Ca
Ca 1 7.7
Cu 2 3.5 1 141
Cu 1 3.4 2 42 3 131
Cu 1 3.5 4 107 2 -150
Cu 2 3.4 4 65 3 81
Cu 6 3.0 4 29 2 58
Cu 7 3.0 4 60 6 0
Cu 3 3.0 2 63 6 29
Cu 5 3.0 1 63 4 -29
O 6 2.1 8 46 7 123
O 9 2.1 3 88 2 150
O 5 1.9 1 42 10 131
O 3 1.9 2 42 9 -131
O 7 1.9 2 42 14 24
O 8 1.9 1 42 11 86
O 10 2.2 5 46 1 -65
O 9 2.2 3 46 2 65
O ... | Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O | Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O 3.1 5.19 14.74 90 90 107 | Cmcm
O (2b) [Cu]1[Cu][Cu]2O[Cu]1[Cu][Cu]2
O (2c) [Cu]O[Cu].[Ca]=[Ca]
Ca (2c) [O][Ca][O].[O].[O].[O].[O].[O].[O]
O (4f) [Cu]1O[Cu]2([Cu]1)[Cu][Cu]2
O (4f) [Cu][Ca][Ca][Cu]O[Cu]
Cu (4f) [O][Cu]([O])([O])([O])([O])[O]
Cu (4f) [O][Cu]([O])([O])([O])([O])[O] | Ca2Cu8O12 | Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O 0 15 o o o 0 15 + o o 0 12 o o o 0 12 + o o 0 20 o o o 0 20 + o o 0 19 o o o 0 16 o o o 1 17 o o o 1 18 o o o 1 21 - o o 1 21 o o o 1 13 - o o 1 13 o o o 1 14 - o o 1 14 o o o 2 17 o o o 2 17 + o o 2 11 o + o 2 11 + + o 2 16 o o - 2 13 o o o 3 19 - o o 3 19 o o o 3 ... | 3.1 5.2 14.7
90 90 107
Ca
0.66 0.32 0.75
Ca
0.34 0.68 0.25
Cu
0.86 0.72 0.04
Cu
0.41 0.82 0.63
Cu
0.14 0.28 0.96
Cu
0.59 0.18 0.37
Cu
0.86 0.72 0.46
Cu
0.14 0.28 0.54
Cu
0.59 0.18 0.13
Cu
0.41 0.82 0.87
O
0.50 0.00 0.50
O
0.50 0.00 0.00
O
0.04 0.09 0.85
O
0.96 0.91 0.15
O
0.96 0.91 0.35
O
0.04 0.09 0.65
O
0.78 0.56 0.9... | 1.236 | -1.517606 | -0.416161 | -0.050072 | -0.050072 | -0.12329 | -0.196508 | -0.233117 | -0.269726 | -0.342943 | -0.416161 |
mb-mp-gap-000433 | data_CaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.6
_cell_length_b 10.94
_cell_length_c 8.49
_cell_angle_alpha 48.6
_cell_angle_beta 73.4
_cell_angle_gamma 60.56
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuO2
_chemical_formula_sum 'Ca4 Cu4 O8'
_cell_volume 217.89... | data_CaCuO2
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.6
_cell_length_b 7.78
_cell_length_c 8.22
_cell_angle_alpha 105.45
_cell_angle_beta 98.23
_cell_angle_gamma 94.78
_symmetry_Int_Tables_number 2
_chemical_formula_structural CaCuO2
_chemical_formula_sum 'Ca4 Cu4 O8'
_cell_volume 217.89... | Ca
Ca 1 12.0
Ca 2 5.3 1 34
Ca 1 5.3 3 56 2 1
Cu 4 3.1 1 41 3 -40
Cu 5 2.7 1 57 4 -79
Cu 2 3.1 3 51 4 31
Cu 7 2.8 3 47 2 67
O 8 1.9 7 44 3 -46
O 4 2.3 7 4 5 -168
O 3 2.3 6 4 8 162
O 5 1.9 6 44 4 44
O 2 2.5 9 131 7 136
O 6 1.9 1 48 5 68
O 8 2.0 3 60 9 142
O 7 1.9 2 48 9 -115 | Ca Ca Ca Ca Cu Cu Cu Cu O O O O O O O O | Ca Ca Ca Ca Cu Cu Cu Cu O O O O O O O O 3.6 10.94 8.49 48 73 60 | P1
O (1a) O1[Cu][Cu][Ca][Cu]1.[Ca]
O (1a) [Ca]O[Cu]1([Ca])[Ca][Ca]1.[Ca]
O (1a) [Ca]O[Cu]1([Ca][Ca])[Ca][Ca]1
O (1a) [Ca]O[Cu][Ca][Ca]
O (1a) [Ca]O[Cu][Ca][Ca]
O (1a) [Ca][Ca][Cu]O[Cu]
O (1a) [Ca][Cu]O[Cu].[Cu]
O (1a) [Cu]O[Cu].[Cu]
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Ca (1a) [O][Ca][O... | Ca4Cu4O8 | Ca Ca Ca Ca Cu Cu Cu Cu O O O O O O O O 0 14 o - o 0 14 + - o 0 13 - o o 0 13 o o o 0 9 o o - 1 15 o o o 1 15 + o o 1 10 o o + 1 12 - o o 1 12 o o o 1 8 o o o 2 10 o o o 2 10 + o o 2 8 o o o 2 14 o o o 2 14 + o o 2 12 o o - 3 12 - - o 3 12 o - o 3 14 o - + 3 9 - o o 3 9 o o o 3 11 o o o 4 12 o - o 4 11 o o o 4 11 + o o... | 3.6 10.9 8.5
48 73 60
Ca
0.41 0.15 0.20
Ca
0.59 0.83 0.83
Ca
0.98 0.78 0.21
Ca
0.01 0.20 0.81
Cu
0.75 0.18 0.53
Cu
0.19 0.47 0.18
Cu
0.80 0.50 0.85
Cu
0.25 0.80 0.50
O
0.80 0.73 0.58
O
0.29 0.34 0.84
O
0.70 0.64 0.19
O
0.19 0.26 0.45
O
0.86 1.00 0.83
O
0.70 0.32 0.14
O
0.14 0.98 0.19
O
0.30 0.65 0.90 | 1.452 | -0.966449 | -0.29171 | -0.008546 | -0.008546 | -0.065179 | -0.121812 | -0.150128 | -0.178444 | -0.235077 | -0.29171 |
mb-mp-gap-000435 | data_Ca2Nb2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61
_cell_length_b 6.34
_cell_length_c 10.08
_cell_angle_alpha 108.3
_cell_angle_beta 92.27
_cell_angle_gamma 89.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Nb2MoO8
_chemical_formula_sum 'Ca4 Nb4 Mo2 O16'
_cell... | data_Ca2Nb2MoO8
_symmetry_space_group_name_H-M C2/c
_cell_length_a 19.15
_cell_length_b 6.34
_cell_length_c 5.61
_cell_angle_alpha 90.0
_cell_angle_beta 92.39
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ca2Nb2MoO8
_chemical_formula_sum 'Ca8 Nb8 Mo4 O32'
_cell_v... | Ca
Ca 1 3.6
Ca 1 3.4 2 63
Ca 3 3.6 1 63 2 180
Nb 1 3.4 3 65 2 -75
Nb 4 3.4 1 67 3 -177
Nb 3 3.4 1 65 4 75
Nb 2 3.4 3 67 5 111
Mo 6 3.8 7 46 1 96
Mo 9 3.3 7 64 6 -63
O 3 3.0 5 69 8 87
O 6 2.1 10 27 4 -73
O 9 2.2 1 48 7 -98
O 8 2.1 2 62 5 -80
O 5 2.0 14 30 11 41
O 6 2.0 9 27 12 -153
O 7 2.0 9 26 10 -15
O 8 2.0 14 103 11 ... | Ca Ca Ca Ca Nb Nb Nb Nb Mo Mo O O O O O O O O O O O O O O O O | Ca Ca Ca Ca Nb Nb Nb Nb Mo Mo O O O O O O O O O O O O O O O O 5.61 6.34 10.08 108 92 89 | C2/c
Mo (2e) [O][Mo]([O])([O])([O])([O])[O]
O (4f) [Ca][Ca]O[Nb]1O[Nb](O1)[Ca]
O (4f) [Ca][Ca]O[Nb]O[Ca]
O (4f) [Nb]1O[Nb]O1.[Mo]
O (4f) [Nb]O[Mo].[Mo]
Ca (4f) [O][Ca][O].[O].[O].[O].[O].[O]
Nb (4f) [O][Nb]([O])([O])([O])([O])[O] | Ca4Mo2Nb4O16 | Ca Ca Ca Ca Nb Nb Nb Nb Mo Mo O O O O O O O O O O O O O O O O 0 22 o o o 0 25 o o o 0 21 + o o 0 23 o o o 1 20 o o o 1 22 o + o 1 23 o o o 1 24 o + o 2 21 o o o 2 23 - o o 2 18 o o o 2 20 o o o 3 19 o - o 3 21 o o o 3 20 o - o 3 22 o o o 4 13 o - o 4 18 o o o 4 14 o o o 4 10 + o o 4 24 o o o 4 23 o o o 5 25 o - o 5 22 ... | 5.6 6.3 10.1
108 92 89
Ca
0.76 0.47 0.58
Ca
0.74 0.89 0.42
Ca
0.24 0.52 0.41
Ca
0.26 0.11 0.58
Nb
0.76 0.26 0.23
Nb
0.74 0.03 0.77
Nb
0.24 0.74 0.77
Nb
0.26 0.97 0.23
Mo
0.75 0.63 1.00
Mo
0.25 0.36 1.00
O
0.10 0.20 0.14
O
0.41 0.06 0.86
O
0.91 0.80 0.86
O
0.59 0.94 0.14
O
0.60 0.42 0.11
O
0.91 0.31 0.89
O
0.41 0.57 0.8... | 2.26 | -1.429406 | 0.17383 | -0.043427 | -0.043427 | 0.000024 | 0.043476 | 0.065201 | 0.086927 | 0.130379 | 0.17383 |
mb-mp-gap-000436 | data_CrIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95
_cell_length_b 5.13
_cell_length_c 7.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.09
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrIrO6
_chemical_formula_sum 'Cr2 Ir2 O12'
_cell_volume 181.4... | data_CrIrO6
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 4.95
_cell_length_b 5.13
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 124.65
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CrIrO6
_chemical_formula_sum 'Cr2 Ir2 O12'
_cell_volume 18... | Cr
Cr 1 5.0
Ir 2 3.6 1 45
Ir 1 3.6 2 45 3 -180
O 3 1.9 2 76 1 -170
O 1 1.8 4 18 3 -47
O 2 1.8 3 18 5 143
O 1 1.8 6 90 3 78
O 3 1.9 7 90 5 90
O 9 2.6 5 67 3 143
O 2 1.8 4 17 7 -135
O 2 1.8 11 90 7 -90
O 12 2.8 5 65 2 -108
O 13 2.6 10 42 12 117
O 9 2.6 10 60 12 -50
O 15 2.7 12 60 11 -20 | Cr Cr Ir Ir O O O O O O O O O O O O | Cr Cr Ir Ir O O O O O O O O O O O O 4.95 5.13 7.14 90 90 90 | P2_1/c
Ir (2b) [O][Ir]([O])([O])([O])([O])[O]
Cr (2c) [O][Cr]([O])([O])([O])([O])[O]
O (4e) [Cr]O[Ir]
O (4e) [Cr]O[Ir]
O (4e) [Ir]O[Cr]([O])[O] | Cr2Ir2O12 | Cr Cr Ir Ir O O O O O O O O O O O O 0 12 - o - 0 13 - o - 0 15 - o o 0 4 o o - 0 5 o o o 0 7 o o o 1 8 o - o 1 9 o - o 1 6 o o o 1 14 o - o 1 10 o o o 1 11 o o o 2 11 - o o 2 15 - o o 2 14 - o o 2 6 o o o 2 4 o o o 2 8 o o o 3 9 o - - 3 7 o - o 3 5 o o o 3 13 o - - 3 12 o o - 3 10 o o o | 4.9 5.1 7.1
90 90 90
Cr
0.00 0.50 0.00
Cr
0.50 0.00 0.50
Ir
0.00 0.50 0.50
Ir
0.50 0.00 0.00
O
0.11 0.48 0.75
O
0.18 0.20 0.05
O
0.19 0.19 0.45
O
0.31 0.69 0.05
O
0.32 0.70 0.45
O
0.39 0.98 0.75
O
0.61 0.02 0.25
O
0.68 0.30 0.55
O
0.69 0.31 0.95
O
0.82 0.80 0.95
O
0.81 0.81 0.55
O
0.89 0.52 0.25 | 0.896 | -1.139921 | -0.612057 | -0.021616 | -0.021616 | -0.139704 | -0.257792 | -0.316836 | -0.375881 | -0.493969 | -0.612057 |
mb-mp-gap-000438 | data_AlMo(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18
_cell_length_b 5.66
_cell_length_c 6.44
_cell_angle_alpha 98.75
_cell_angle_beta 124.14
_cell_angle_gamma 95.72
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlMo(WO4)2
_chemical_formula_sum 'Al1 Mo1 W2 O8'
_cell_v... | data_AlMo(WO4)2
_symmetry_space_group_name_H-M P1
_cell_length_a 5.18
_cell_length_b 5.56
_cell_length_c 5.66
_cell_angle_alpha 74.37
_cell_angle_beta 84.28
_cell_angle_gamma 73.67
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlMo(WO4)2
_chemical_formula_sum 'Al1 Mo1 W2 O8'
_cell_volum... | Al
Mo 1 3.7
W 2 3.3 1 60
W 2 3.2 3 63 1 -153
O 4 4.0 2 86 3 89
O 1 1.9 3 27 2 10
O 4 1.9 5 39 2 -137
O 2 2.2 3 42 4 -55
O 5 2.6 6 56 3 74
O 5 3.0 9 70 6 -47
O 2 2.1 4 40 7 10
O 4 2.0 3 33 8 173 | Al Mo W W O O O O O O O O | Al Mo W W O O O O O O O O 5.18 5.66 6.44 98 124 95 | P1
O (1a) O1[Mo]O[W]O[W]1
O (1a) [Al]O[Mo][W][W]
Al (1a) [O][Al]([O])([O])([O])[O]
O (1a) [O][Al]O[W]
O (1a) [O][Al]O[W]
O (1a) [O][Al]O[W].[Mo]
Mo (1a) [O][Mo]([O])([O])([O])([O])[O]
O (1a) [O][W@]12O[Mo]O[W@](O1)(O2)[O]
W (1a) [O][W]([O])([O])([O])([O])[O]
W (1a) [O][W]([O])([O])([O])([O])[O]
O (1a) [O][W]O[W]O[Mo]
O... | AlMoO8W2 | Al Mo W W O O O O O O O O 0 4 o o - 0 7 o + o 0 5 o o o 0 8 o o - 0 9 + o o 1 8 - - - 1 11 - o - 1 10 o o o 1 6 o o - 1 7 o o o 1 5 o o o 2 7 o o o 2 11 o o o 2 5 o o o 2 10 + o o 2 6 + o o 2 4 + o o 3 9 o - o 3 10 o o o 3 6 o o o 3 8 o - o 3 11 o o o 3 7 o o o | 5.2 5.7 6.4
98 124 95
Al
0.59 0.79 0.15
Mo
0.13 0.21 0.09
W
0.90 0.40 0.58
W
0.37 0.04 0.62
O
0.19 0.67 0.85
O
0.55 0.52 0.29
O
0.18 0.16 0.79
O
0.53 0.04 0.34
O
0.69 0.93 0.93
O
0.03 0.79 0.36
O
0.10 0.29 0.41
O
0.73 0.34 0.79 | 1.175 | -0.563972 | -0.451307 | 0.021778 | 0.021778 | -0.072839 | -0.167456 | -0.214765 | -0.262073 | -0.35669 | -0.451307 |
mb-mp-gap-000439 | data_Mn2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.0
_cell_length_b 5.17
_cell_length_c 9.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.86
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn4 Zn2 O8'
_cell_volume 144.... | data_Mn2ZnO4
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.0
_cell_length_b 9.89
_cell_length_c 9.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn8 Zn4 O16'
_cell_volume 288.4... | Mn
Mn 1 8.8
Mn 1 3.5 2 18
Mn 3 3.1 2 34 1 0
Zn 2 3.1 4 56 3 33
Zn 1 3.1 3 56 4 -33
O 4 2.0 3 43 6 -50
O 3 2.0 4 43 5 50
O 2 2.1 5 48 8 67
O 1 2.1 6 48 7 -67
O 1 2.0 3 28 7 134
O 2 2.0 4 28 8 -134
O 6 2.7 10 70 1 -96
O 4 2.1 6 50 7 -177 | Mn Mn Mn Mn Zn Zn O O O O O O O O | Mn Mn Mn Mn Zn Zn O O O O O O O O 3.0 5.17 9.73 90 90 106 | Cmcm
O (2b) [Mn][Mn]O[Mn][Mn].[Zn].[Zn]
O (2c) [Mn]O[Mn].[Zn].[Zn]
Zn (2c) [O][Zn]([O])([O])([O])([O])[O].[O].[O]
O (4f) [Mn]O[Mn].[Zn]O[Zn].[Mn]
Mn (4f) [O][Mn]([O])([O])([O])([O])[O] | Mn4O8Zn2 | Mn Mn Mn Mn Zn Zn O O O O O O O O 0 9 o o o 0 9 + o o 0 12 o + o 0 12 + + o 0 8 o o - 0 10 o o o 1 12 - o + 1 12 o o + 1 8 - o o 1 8 o o o 1 9 o o + 1 11 o o o 2 6 o o o 2 6 + o o 2 13 o + o 2 13 + + o 2 7 o o o 2 10 o o o 3 13 - o o 3 13 o o o 3 6 o o o 3 7 - o o 3 7 o o o 3 11 o o o 4 7 - o o 4 7 o o o 4 8 - o o 4 8 ... | 3.0 5.2 9.7
90 90 106
Mn
0.87 0.74 0.07
Mn
0.13 0.26 0.93
Mn
0.87 0.74 0.43
Mn
0.13 0.26 0.57
Zn
0.39 0.78 0.75
Zn
0.61 0.22 0.25
O
0.22 0.44 0.39
O
0.78 0.56 0.61
O
0.78 0.56 0.89
O
0.22 0.44 0.11
O
0.96 0.92 0.25
O
0.04 0.08 0.75
O
0.50 0.00 0.00
O
0.50 0.00 0.50 | 0.78 | -0.73978 | -0.678892 | 0.008532 | 0.008532 | -0.128953 | -0.266438 | -0.33518 | -0.403922 | -0.541407 | -0.678892 |
mb-mp-gap-000441 | data_Ba2Ca3Mn4Tl2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99
_cell_length_b 3.99
_cell_length_c 22.14
_cell_angle_alpha 95.17
_cell_angle_beta 95.17
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca3Mn4Tl2O12
_chemical_formula_sum 'Ba2 Ca3 Mn4 T... | data_Ba2Ca3Mn4Tl2O12
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.99
_cell_length_b 3.99
_cell_length_c 43.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ba2Ca3Mn4Tl2O12
_chemical_formula_sum 'Ba4 Ca6 Mn8 ... | Ba
Ba 1 8.1
Ca 1 3.7 2 160
Ca 2 3.7 1 160 3 -180
Ca 3 3.5 1 180 2 -180
Mn 5 3.3 3 59 1 180
Mn 4 3.3 2 59 1 0
Mn 3 3.3 6 63 1 0
Mn 4 3.3 7 63 2 180
Tl 1 3.9 8 79 2 0
Tl 10 3.7 2 51 7 0
O 7 2.0 4 46 2 -75
O 6 2.0 5 50 3 66
O 11 2.3 1 0 10 0
O 9 2.0 4 56 7 121
O 10 2.3 2 0 11 0
O 8 2.0 3 46 1 -75
O 8 2.0 3 46 17 149
O 7 2... | Ba Ba Ca Ca Ca Mn Mn Mn Mn Tl Tl O O O O O O O O O O O O | Ba Ba Ca Ca Ca Mn Mn Mn Mn Tl Tl O O O O O O O O O O O O 3.99 3.99 22.14 95 95 90 | I4/mmm
Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O]
O (2e) [Ba]O[Mn]1([Ba])[Ba][Tl][Ba]1
Ba (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]
Ca (2e) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Mn (2e) [O][Mn]([O])([O])([O])[O]
Mn (2e) [O][Mn]([O])([O])[O]
Tl (2e) [O][Tl].[O].[O].[O].[O].[O]
O (2e) [Tl][Ba]O[Tl].[Tl].[Tl].[Tl]
O (4g) O... | Ba2Ca3Mn4O12Tl2 | Ba Ba Ca Ca Ca Mn Mn Mn Mn Tl Tl O O O O O O O O O O O O 0 16 o - o 0 16 o o o 0 17 - o o 0 17 o o o 0 22 - - o 0 22 - o o 0 22 o - o 0 22 o o o 0 13 o o o 1 15 o o o 1 18 o o o 1 18 o + o 1 18 + o o 1 18 + + o 1 11 o o o 1 11 + o o 1 19 o o o 1 19 o + o 2 20 o - o 2 20 o o o 2 12 - o o 2 12 o o o 2 17 - o o 2 17 o o o... | 4.0 4.0 22.1
95 95 89
Ba
0.16 0.16 0.33
Ba
0.84 0.84 0.67
Ca
0.08 0.08 0.16
Ca
0.92 0.92 0.84
Ca
0.00 0.00 0.00
Mn
0.54 0.54 0.08
Mn
0.38 0.38 0.77
Mn
0.62 0.62 0.23
Mn
0.46 0.46 0.92
Tl
0.72 0.72 0.45
Tl
0.28 0.28 0.55
O
0.39 0.89 0.78
O
0.54 0.04 0.07
O
0.22 0.22 0.45
O
0.96 0.46 0.93
O
0.78 0.78 0.55
O
0.11 0.61 0.2... | 3.574 | -1.017479 | 0.930908 | -0.012391 | -0.012391 | 0.176269 | 0.364929 | 0.459259 | 0.553589 | 0.742249 | 0.930908 |
mb-mp-gap-000442 | data_Mg(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22
_cell_length_b 5.43
_cell_length_c 7.57
_cell_angle_alpha 89.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(SbO3)2
_chemical_formula_sum 'Mg2 Sb4 O12'
_cell_volume ... | data_Mg(SbO3)2
_symmetry_space_group_name_H-M Pmn2_1
_cell_length_a 7.57
_cell_length_b 5.43
_cell_length_c 5.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 31
_chemical_formula_structural Mg(SbO3)2
_chemical_formula_sum 'Mg2 Sb4 O12'
_cell_volume ... | Mg
Mg 1 5.0
Sb 1 3.6 2 136
Sb 2 3.0 1 101 3 47
Sb 2 3.0 1 40 4 -55
Sb 1 3.6 5 65 3 -54
O 6 2.0 1 29 5 -123
O 5 2.0 6 23 7 -154
O 1 2.4 7 119 3 -93
O 4 2.0 2 51 5 105
O 5 2.0 2 52 1 19
O 1 2.4 7 72 11 69
O 4 2.0 8 45 10 -105
O 3 2.0 1 29 9 22
O 5 2.0 1 36 11 160
O 6 2.0 7 90 8 -92
O 1 2.1 9 73 12 77
O 12 2.7 7 67 16 13 | Mg Mg Sb Sb Sb Sb O O O O O O O O O O O O | Mg Mg Sb Sb Sb Sb O O O O O O O O O O O O 5.22 5.43 7.57 89 90 90 | Pmn2_1
Mg (2a) [O][Mg][O].[O].[O].[O].[O].[O].[O]
O (2a) [O][Sb]O[Sb][O].[Mg]
O (2a) [Sb]O[Sb].[Mg]
O (4b) [Mg][Sb]1O[Sb][Mg]1
Sb (4b) [O][Sb]([O])[O].[O].[O].[O]
O (4b) [Sb]O[Sb].[Mg] | Mg2O12Sb4 | Mg Mg Sb Sb Sb Sb O O O O O O O O O O O O 0 14 o o o 0 16 o o o 0 13 o o o 0 6 o o o 0 8 o o o 0 11 o o o 1 17 - o o 1 15 - + o 1 10 o o o 1 9 o o o 1 7 o + o 1 12 o + o 2 9 o - - 2 16 o - o 2 12 o o - 2 8 o - o 2 15 o o - 2 13 o o o 3 13 - o + 3 17 - o o 3 8 - o + 3 12 o o o 3 14 o o + 3 9 o o o 4 6 - o o 4 11 - o o 4... | 5.2 5.4 7.6
89 90 89
Mg
0.52 0.57 0.25
Mg
0.02 0.93 0.75
Sb
0.50 0.01 0.00
Sb
0.00 0.49 1.00
Sb
0.00 0.49 0.50
Sb
0.50 0.01 0.50
O
0.67 0.32 0.43
O
0.17 0.18 0.57
O
0.80 0.79 0.06
O
0.30 0.71 0.94
O
0.30 0.71 0.56
O
0.80 0.79 0.44
O
0.17 0.18 0.93
O
0.67 0.32 0.07
O
0.14 0.46 0.25
O
0.64 0.04 0.75
O
0.40 0.94 0.25
O
0.... | 2.738 | -0.825927 | 0.449236 | 0.002041 | 0.002041 | 0.09148 | 0.180919 | 0.225639 | 0.270358 | 0.359797 | 0.449236 |
mb-mp-gap-000443 | data_ZnCr2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06
_cell_length_b 6.0
_cell_length_c 6.0
_cell_angle_alpha 60.0
_cell_angle_beta 60.31
_cell_angle_gamma 60.31
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCr2O4
_chemical_formula_sum 'Zn2 Cr4 O8'
_cell_volume 154.8... | data_ZnCr2O4
_symmetry_space_group_name_H-M R3m
_cell_length_a 6.0
_cell_length_b 6.0
_cell_length_c 14.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZnCr2O4
_chemical_formula_sum 'Zn6 Cr12 O24'
_cell_volume 464.... | Zn
Zn 1 5.5
Cr 2 3.5 1 40
Cr 2 3.1 1 35 3 121
Cr 4 3.0 2 60 1 36
Cr 4 3.0 5 60 2 -71
O 3 1.9 4 29 5 -31
O 4 2.0 6 42 2 -53
O 6 2.0 5 42 2 -53
O 6 2.0 5 42 4 51
O 6 2.0 9 95 8 -94
O 6 2.0 11 85 8 -91
O 6 2.0 11 85 12 -88
O 11 2.7 12 61 13 -71 | Zn Zn Cr Cr Cr Cr O O O O O O O O | Zn Zn Cr Cr Cr Cr O O O O O O O O 6.06 6.0 6.0 60 60 60 | R3m
O (1a) [Cr]O[Cr].[Cr].[Cr]
O (1a) [Cr]O[Cr].[Cr].[Zn]
Cr (1a) [O][Cr]([O])([O])[O]
Zn (1a) [O][Zn]([O])([O])([O])([O])[O]
Zn (1a) [O][Zn]([O])([O])[O]
O (3b) [Cr]O[Cr].[Cr].[Zn]
O (3b) [Cr]O[Zn].[Cr][Zn]
Cr (3b) [O][Cr]([O])([O])([O])([O])[O] | Cr4O8Zn2 | Zn Zn Cr Cr Cr Cr O O O O O O O O 0 13 o - - 0 12 o - o 0 11 o o - 0 10 + - - 1 11 - o o 1 12 - o o 1 13 - o o 1 6 o o o 1 7 o o o 1 8 o o o 2 9 - o o 2 8 o - o 2 7 o o - 2 6 o o o 3 10 o - o 3 6 o o o 3 7 o o o 3 12 o - o 3 13 o - o 3 9 o o o 4 6 o o o 4 10 o o - 4 8 o o o 4 11 o o - 4 9 o o o 4 13 o o - 5 7 o o o 5 8... | 6.1 6.0 6.0
59 60 60
Zn
0.99 0.00 0.00
Zn
0.12 0.63 0.63
Cr
0.26 0.25 0.25
Cr
0.63 0.12 0.63
Cr
0.63 0.63 0.12
Cr
0.63 0.63 0.63
O
0.40 0.38 0.38
O
0.40 0.38 0.85
O
0.40 0.85 0.38
O
0.84 0.39 0.39
O
0.41 0.86 0.86
O
0.85 0.41 0.87
O
0.85 0.87 0.41
O
0.85 0.87 0.87 | 0.788 | -0.731559 | -0.674282 | 0.009151 | 0.009151 | -0.127535 | -0.264222 | -0.332566 | -0.400909 | -0.537596 | -0.674282 |
mb-mp-gap-000444 | data_LaMgCrNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.43
_cell_length_c 7.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.15
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgCrNiO6
_chemical_formula_sum 'La2 Mg2 Cr2 Ni2 O12'
_cel... | data_LaMgCrNiO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.31
_cell_length_b 5.43
_cell_length_c 9.33
_cell_angle_alpha 90.0
_cell_angle_beta 124.55
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaMgCrNiO6
_chemical_formula_sum 'La2 Mg2 Cr2 Ni2 O12'
_cell_... | La
La 1 5.2
Mg 1 3.7 2 50
Mg 2 3.7 3 84 1 179
Cr 3 3.1 4 36 2 95
Cr 4 3.1 2 56 5 173
Ni 2 3.1 6 74 4 179
Ni 4 3.0 2 57 3 -50
O 2 2.3 5 79 7 55
O 3 2.3 5 92 1 88
O 5 1.8 3 52 9 -37
O 3 2.1 10 68 1 39
O 3 2.3 1 45 2 8
O 7 2.1 2 52 13 -4
O 5 1.9 3 45 11 -128
O 5 1.8 8 15 4 -59
O 6 1.8 2 47 4 56
O 8 2.0 2 53 13 -61
O 6 1.9... | La La Mg Mg Cr Cr Ni Ni O O O O O O O O O O O O | La La Mg Mg Cr Cr Ni Ni O O O O O O O O O O O O 5.31 5.43 7.68 90 90 90 | Pc
O (2a) [Cr]O[Ni].[Mg]
O (2a) [La][Ni]1O[Cr]O[Mg]1
O (2a) [Mg]O[Cr@]1(O[La])O[Ni][La]1
O (2a) [Mg]O[Cr][La][Ni]
O (2a) [Ni]O[Cr]1[Mg][La]1
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
O (2a) [O][Cr]1([O])O[Ni][Mg]O1.[La]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
Mg (2a) [O][Mg][O].[O].[O].[O].[O].[O]
Ni (2a) [O][Ni]... | Cr2La2Mg2Ni2O12 | La La Mg Mg Cr Cr Ni Ni O O O O O O O O O O O O 0 17 - o o 0 18 - o + 0 19 - o o 0 14 - + o 0 12 o o o 0 11 o o o 0 10 o + o 0 9 o + o 1 8 o o o 1 11 o o - 1 13 o o o 1 12 o o o 1 16 o o o 1 15 o o o 1 18 o o o 1 17 o o o 2 10 o o o 2 9 o o o 2 12 o o o 2 11 o o o 2 14 o o o 2 19 o o o 3 18 o - o 3 17 o - o 3 16 o o o ... | 5.3 5.4 7.7
90 90 90
La
0.01 0.95 0.75
La
0.51 0.55 0.25
Mg
0.48 0.45 0.76
Mg
0.98 0.05 0.26
Cr
0.49 0.01 0.50
Cr
0.99 0.49 0.00
Ni
0.49 1.00 0.00
Ni
0.99 0.50 0.50
O
0.08 0.45 0.24
O
0.21 0.24 0.94
O
0.23 0.22 0.55
O
0.31 0.69 0.94
O
0.34 0.71 0.56
O
0.37 0.98 0.26
O
0.58 0.05 0.74
O
0.71 0.26 0.44
O
0.73 0.28 0.05
O
... | 1.036 | -1.168646 | -0.531394 | -0.02378 | -0.02378 | -0.125303 | -0.226826 | -0.277587 | -0.328349 | -0.429871 | -0.531394 |
mb-mp-gap-000445 | data_LaTaZnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42
_cell_length_b 5.73
_cell_length_c 8.49
_cell_angle_alpha 90.0
_cell_angle_beta 89.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTaZnCrO6
_chemical_formula_sum 'La2 Ta2 Zn2 Cr2 O12'
_cel... | data_LaTaZnCrO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.42
_cell_length_b 5.73
_cell_length_c 10.0
_cell_angle_alpha 90.0
_cell_angle_beta 121.98
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaTaZnCrO6
_chemical_formula_sum 'La2 Ta2 Zn2 Cr2 O12'
_cell_... | La
La 1 5.5
Ta 2 3.7 1 139
Ta 2 3.4 3 107 1 105
Zn 1 3.3 4 21 2 137
Zn 2 3.4 1 51 5 177
Cr 2 3.8 4 64 5 -71
Cr 1 3.3 5 64 7 82
O 6 2.3 2 43 7 -30
O 8 2.1 5 67 7 35
O 7 2.1 9 44 5 60
O 5 2.0 8 32 1 67
O 5 2.0 1 52 11 50
O 6 1.9 2 46 9 -178
O 5 2.3 12 76 13 84
O 4 1.9 7 19 2 -3
O 3 1.9 2 36 16 -92
O 4 2.2 2 50 16 -144
O ... | La La Ta Ta Zn Zn Cr Cr O O O O O O O O O O O O | La La Ta Ta Zn Zn Cr Cr O O O O O O O O O O O O 5.42 5.73 8.49 90 89 90 | Pc
O (2a) [Cr]O[Ta].[La]
O (2a) [Cr][La]1[Zn]O[Ta]1
O (2a) [Cr][La]1[Zn]O[Ta]1
O (2a) [La][Cr]O[Ta]
Cr (2a) [O][Cr]([O])([O])([O])[O].[O]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
Ta (2a) [O][Ta]([O])([O])([O])([O])[O]
Zn (2a) [O][Zn]([O])([O])[O]
O (2a) [Zn]O[Cr][La][Ta]
O (2a) [Zn]O[Ta].[Cr][La] | Cr2La2O12Ta2Zn2 | La La Ta Ta Zn Zn Cr Cr O O O O O O O O O O O O 0 19 - o o 0 14 - o o 0 12 o o o 0 11 o o o 0 10 o + o 0 9 o + o 1 8 o o o 1 13 o o o 1 16 o o o 1 15 o o o 1 18 o o o 1 17 o o o 2 11 o - - 2 13 o - o 2 9 o o - 2 14 o - - 2 18 o - o 2 16 o o o 3 15 o o o 3 17 o o o 3 19 o o o 3 10 + o o 3 8 + o o 3 12 + o o 4 12 o o o 4... | 5.4 5.7 8.5
90 89 90
La
0.03 0.95 0.75
La
0.53 0.55 0.25
Ta
0.50 0.03 0.00
Ta
1.00 0.47 0.50
Zn
0.51 0.60 0.75
Zn
0.01 0.90 0.25
Cr
0.51 0.01 0.50
Cr
0.01 0.49 1.00
O
0.10 0.50 0.28
O
0.21 0.20 0.95
O
0.20 0.21 0.56
O
0.30 0.70 0.93
O
0.29 0.70 0.56
O
0.36 0.96 0.22
O
0.60 1.00 0.78
O
0.71 0.30 0.45
O
0.70 0.29 0.06
O
... | 1.194 | -1.02123 | -0.44036 | -0.012674 | -0.012674 | -0.098211 | -0.183748 | -0.226517 | -0.269285 | -0.354823 | -0.44036 |
mb-mp-gap-000446 | data_LaZnCrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65
_cell_length_b 6.54
_cell_length_c 7.67
_cell_angle_alpha 90.0
_cell_angle_beta 93.77
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnCrBiO6
_chemical_formula_sum 'La2 Zn2 Cr2 Bi2 O12'
_cel... | data_LaZnCrBiO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.65
_cell_length_b 6.54
_cell_length_c 9.23
_cell_angle_alpha 90.0
_cell_angle_beta 123.92
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaZnCrBiO6
_chemical_formula_sum 'La2 Zn2 Cr2 Bi2 O12'
_cell_... | La
La 1 5.3
Zn 1 3.4 2 50
Zn 2 3.4 1 43 3 179
Cr 2 4.2 3 64 4 -122
Cr 1 3.4 3 64 5 72
Bi 5 3.7 2 59 4 113
Bi 4 3.5 3 46 1 -92
O 8 2.3 2 39 4 58
O 6 1.8 8 68 3 -89
O 5 2.0 8 25 10 46
O 3 2.0 6 29 1 63
O 3 2.0 8 34 1 -67
O 4 1.9 2 44 13 96
O 3 2.5 13 82 12 -93
O 5 1.8 2 21 11 -134
O 7 2.1 2 33 16 -107
O 2 2.6 15 32 14 10... | La La Zn Zn Cr Cr Bi Bi O O O O O O O O O O O O | La La Zn Zn Cr Cr Bi Bi O O O O O O O O O O O O 5.65 6.54 7.67 90 93 90 | Pc
O (2a) O1[Zn][La][Bi]1
O (2a) O=[Cr]
O (2a) [Cr]O[Bi].[Zn][La]
O (2a) [Cr]O[Zn].[La][Bi]
O (2a) [La][Cr]1O[Zn][La]1
Bi (2a) [O][Bi]([O])[O].[O].[O]
Cr (2a) [O][Cr]([O])([O])([O])[O]
O (2a) [O][Cr]O[Bi].[La]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
Zn (2a) [O][Zn]([O])[O].[O] | Bi2Cr2La2O12Zn2 | La La Zn Zn Cr Cr Bi Bi O O O O O O O O O O O O 0 17 - o o 0 18 - o + 0 19 - o o 0 14 - o o 0 12 o o o 0 11 o o o 0 10 o + o 0 9 o + o 1 8 o o o 1 11 o o - 1 13 o o o 1 12 o o o 1 16 o o o 1 15 o o o 1 18 o o o 1 17 o o o 2 12 o o o 2 11 o o o 2 19 o o o 3 18 - o o 3 17 - o o 3 13 o o o 4 13 o - o 4 10 o o o 4 17 o - o... | 5.7 6.5 7.7
90 93 90
La
0.03 0.90 0.74
La
0.53 0.60 0.24
Zn
0.52 0.61 0.77
Zn
0.02 0.89 0.27
Cr
0.52 0.03 0.49
Cr
0.02 0.47 0.99
Bi
0.53 0.08 0.01
Bi
0.03 0.42 0.51
O
0.11 0.52 0.23
O
0.13 0.23 0.93
O
0.21 0.14 0.56
O
0.29 0.66 0.95
O
0.32 0.65 0.56
O
0.36 0.94 0.28
O
0.61 0.98 0.73
O
0.63 0.27 0.43
O
0.71 0.36 0.06
O
... | 2.068 | -1.248472 | 0.063207 | -0.029795 | -0.029795 | -0.011195 | 0.007406 | 0.016706 | 0.026006 | 0.044606 | 0.063207 |
mb-mp-gap-000450 | data_YbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSe
_chemical_formula_sum 'Yb2 Se2'
_cell_volume 127.33
_cell_fo... | data_YbSe
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural YbSe
_chemical_formula_sum 'Yb2 Se2'
_cell_volume 127.33
_ce... | Yb
Yb 1 4.1
Se 2 2.9 1 45
Se 1 2.9 2 45 3 180 | Yb Yb Se Se | Yb Yb Se Se 5.0 5.0 5.87 90 90 120 | P6_3/mmc
Se (2c) [Se]1[Yb]2[Yb]3[Yb]1[Yb]2[Yb]3
Yb (2d) [Se][Yb]([Se])([Se])([Se])[Se] | Se2Yb2 | Yb Yb Se Se 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + | 5.0 5.0 5.9
90 90 120
Yb
0.67 0.33 0.44
Yb
0.33 0.67 0.94
Se
0.67 0.33 0.94
Se
0.33 0.67 0.44 | 1.038 | -0.024991 | -0.530242 | 0.062387 | 0.062387 | -0.056139 | -0.174665 | -0.233927 | -0.29319 | -0.411716 | -0.530242 |
mb-mp-gap-000453 | data_UTeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16
_cell_length_b 4.15
_cell_length_c 11.05
_cell_angle_alpha 79.15
_cell_angle_beta 93.29
_cell_angle_gamma 107.73
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTeP
_chemical_formula_sum 'U2 Te2 P2'
_cell_volume 178.45
... | data_UTeP
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.15
_cell_length_b 21.7
_cell_length_c 4.16
_cell_angle_alpha 90.0
_cell_angle_beta 107.73
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural UTeP
_chemical_formula_sum 'U4 Te4 P4'
_cell_volume 356.91
_cell_... | U
U 1 7.5
Te 2 4.5 1 55
Te 1 3.1 3 42 2 90
P 1 4.3 4 70 3 169
P 5 2.3 1 36 4 -167 | U U Te Te P P | U U Te Te P P 4.16 4.15 11.05 79 93 107 | P1
U (1a) [Te][U]12([Te])([P][P]2)[P][P]1.[Te]
U (1a) [Te][U]12([Te])([P][P]2)[P][P]1.[Te]
Te (1a) [Te][U]1[Te][U]([U]1([Te])[Te])[Te]
Te (1a) [Te][U][U]1([Te])([Te])[Te][U]1[Te]
P (1a) [U]1[U]2P1P132[U]2[U]1P32
P (1a) [U]1[U]2P1P132[U]2[U]1P32 | P2Te2U2 | U U Te Te P P 0 3 o o o 0 3 + o o 0 3 + + o 0 5 o + o 0 5 o o o 0 4 o + o 0 4 + + o 1 2 o - o 1 2 + - o 1 2 + o o 1 4 o o + 1 4 + o + 1 5 o o + 1 5 o - + 4 5 - - o 4 5 o o o | 4.2 4.2 11.0
79 93 107
U
0.85 0.88 0.17
U
0.85 0.05 0.83
Te
0.23 0.74 0.68
Te
0.23 0.42 0.32
P
0.36 0.00 0.00
P
0.85 0.47 0.00 | 1.45 | -0.061763 | -0.292862 | 0.059616 | 0.059616 | -0.010879 | -0.081375 | -0.116623 | -0.151871 | -0.222367 | -0.292862 |
mb-mp-gap-000455 | data_MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.81
_cell_length_b 4.44
_cell_length_c 7.24
_cell_angle_alpha 90.17
_cell_angle_beta 76.72
_cell_angle_gamma 94.11
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg12 Si12'
_cell_volume 462.18
_... | data_MgSi
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 4.44
_cell_length_b 3.62
_cell_length_c 5.13
_cell_angle_alpha 90.0
_cell_angle_beta 110.92
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg2 Si2'
_cell_volume 77.04
_cel... | Mg
Mg 1 6.3
Mg 2 6.5 1 97
Mg 1 3.6 2 54 3 140
Mg 2 3.6 1 54 3 40
Mg 3 3.6 5 89 2 180
Mg 1 3.5 5 72 4 -122
Mg 3 3.3 2 17 5 -96
Mg 3 3.5 6 60 8 -125
Mg 4 3.5 1 60 7 0
Mg 6 3.3 3 57 5 -21
Mg 3 3.5 9 62 8 -72
Si 9 3.4 3 82 6 -86
Si 11 2.7 7 20 5 -34
Si 12 2.7 8 19 3 125
Si 12 3.4 13 47 3 107
Si 8 2.7 10 20 5 32
Si 9 2.7 11... | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si Si Si Si Si | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si Si Si Si Si 14.81 4.44 7.24 90 76 94 | P-1
Si (12i) [Mg][Si][Si]1([Mg])([Mg])([Si][Mg])[Mg][Mg]1
Mg (12i) [Si][Mg][Si]([Mg][Si])([Mg][Si])([Si])[Si] | Mg12Si12 | Mg Mg Si Si 0 1 + o + 0 1 o o + 0 2 o + + 0 2 - + + 0 2 o o + 0 2 - o + 0 3 o + + 0 3 o o + 0 3 o o o 1 2 - + + 1 2 - + o 1 2 - o o 1 3 o + o 1 3 - + o 1 3 o o o 1 3 - o o 2 3 + o o 2 3 o o o | 14.8 4.4 7.2
90 76 94
Mg
0.01 0.40 0.75
Mg
0.34 0.06 0.08
Mg
0.68 0.73 0.41
Mg
0.01 0.40 0.25
Mg
0.34 0.06 0.58
Mg
0.68 0.73 0.91
Mg
0.16 0.93 0.92
Mg
0.49 0.60 0.25
Mg
0.82 0.27 0.59
Mg
0.16 0.93 0.42
Mg
0.49 0.60 0.75
Mg
0.82 0.27 0.09
Si
0.97 0.90 0.52
Si
0.30 0.57 0.85
Si
0.63 0.24 0.18
Si
0.97 0.90 0.02
Si
0.30 0.... | 2.956544 | -0.394549 | 0.575153 | 0.034543 | 0.034543 | 0.142665 | 0.250787 | 0.304848 | 0.358909 | 0.467031 | 0.575153 |
mb-mp-gap-000456 | data_MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45
_cell_length_b 4.29
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 103.58
_cell_angle_gamma 69.89
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg6 Si6'
_cell_volume 226.26
_cel... | data_MgSi
_symmetry_space_group_name_H-M C2/m
_cell_length_a 12.11
_cell_length_b 4.29
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 104.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg12 Si12'
_cell_volume 452.56
_c... | Mg
Mg 1 5.7
Mg 1 5.3 2 60
Mg 3 3.3 1 42 2 -44
Mg 3 3.3 2 36 4 116
Mg 3 3.2 1 38 4 -117
Si 3 2.8 6 62 4 -120
Si 4 2.8 2 49 5 -115
Si 7 2.4 6 60 3 165
Si 8 2.4 2 67 5 -91
Si 7 2.4 6 59 4 -32
Si 11 2.4 5 28 4 113 | Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si | Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si 6.45 4.29 9.01 90 103 69 | P-1
Mg (2i) [Mg]1[Si]2[Mg][Si@]34[Si@@]56[Si]2[Mg][Si]2[Si]1[Mg][Si@@]([Si@]2([Mg]5)[Mg]6)([Mg]3)[Mg]4
Mg (2i) [Mg]1[Si]2[Mg][Si]1[Mg]2.[Si][Si][Mg][Si][Si].[Mg]
Si (2i) [Mg][Si]([Si]1([Mg])([Mg])([Mg])[Mg][Si]1[Mg])[Mg]
Si (2i) [Mg][Si]1([Mg])([Mg])([Mg])[Si]2[Mg][Si]1[Mg]2.[Mg]
Si (2i) [Mg][Si]1[Mg][Si]231([Mg])[Mg][... | Mg6Si6 | Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si 0 9 o - - 0 9 o o - 0 8 - - o 0 8 - o o 0 6 - - o 0 6 - o o 0 4 - o - 0 5 - o o 0 5 o - o 0 5 o o o 0 10 o - o 1 7 o - o 1 7 o o o 1 9 o - o 1 9 o o o 1 4 - o o 1 4 o o o 1 4 o - o 1 11 o - o 1 8 o - + 1 2 - o o 2 10 o - o 2 10 o o o 2 6 o - o 2 6 o o o 2 11 o - o 2 11 o o o 2 5 o o ... | 6.4 4.3 9.0
90 103 69
Mg
0.20 0.11 0.17
Mg
0.41 0.00 0.83
Mg
0.97 0.22 0.50
Mg
0.42 0.50 0.50
Mg
0.86 0.28 0.83
Mg
0.63 0.39 0.16
Si
1.00 0.71 0.30
Si
0.13 0.65 0.69
Si
0.84 0.79 0.03
Si
0.20 0.61 0.97
Si
0.63 0.89 0.36
Si
0.71 0.85 0.64 | 1.478272 | -0.138212 | -0.276573 | 0.053856 | 0.053856 | -0.01223 | -0.078315 | -0.111358 | -0.144401 | -0.210487 | -0.276573 |
mb-mp-gap-000457 | data_MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.9
_cell_length_b 4.34
_cell_length_c 17.74
_cell_angle_alpha 96.27
_cell_angle_beta 90.01
_cell_angle_gamma 89.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg12 Si12'
_cell_volume 451.44
_c... | data_MgSi
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.34
_cell_length_b 11.76
_cell_length_c 5.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg8 Si8'
_cell_volume 300.99
_cell_f... | Mg
Mg 1 10.3
Mg 1 5.4 2 30
Mg 2 6.2 3 140 1 -139
Mg 2 3.5 4 60 3 -102
Mg 3 3.5 2 60 1 62
Mg 4 3.4 5 72 2 63
Mg 6 3.3 3 58 2 23
Mg 1 3.3 3 36 6 -144
Mg 7 3.5 4 66 5 77
Mg 6 3.3 5 20 8 -81
Mg 1 3.3 6 21 9 80
Si 1 2.8 12 100 9 -130
Si 11 2.8 5 54 2 -60
Si 12 2.8 6 54 3 60
Si 1 2.8 9 62 13 38
Si 11 2.8 5 54 14 -104
Si 12 2... | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si Si Si Si Si | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si Si Si Si Si 5.9 4.34 17.74 96 90 89 | P2_1/m
Si (12f) [Mg][Si]([Si]1([Mg])([Mg])([Mg])[Mg][Si]1[Mg])[Mg]
Mg (6e) [Mg]1[Si]2[Mg][Si@]34[Mg][Si@]5([Mg][Si]1[Si]1[Si]2[Mg][Si@@]24[Si@@]5([Mg]1)[Mg]2)[Mg]3
Mg (6e) [Mg]1[Si]2[Mg][Si]1[Mg]2.[Si]1=[Si][Mg][Si]=[Si][Mg]1.[Mg] | Mg12Si12 | Mg Mg Mg Mg Si Si Si Si 0 3 o o o 0 3 o o - 0 3 + o - 0 2 o o o 0 2 o + o 0 6 - o o 0 6 o o o 0 5 - o o 0 5 o o o 0 1 o o - 0 1 o + - 0 7 - o o 0 7 o o o 0 4 - o o 0 4 o o o 1 2 o o + 1 2 o o o 1 2 + o o 1 4 - - + 1 4 o - + 1 7 o - o 1 5 - o + 1 5 o o + 1 6 o o o 2 3 o - o 2 3 o o o 2 7 - - o 2 7 o - o 2 4 - - o 2 4 o ... | 5.9 4.3 17.7
96 90 89
Mg
0.58 0.35 0.96
Mg
0.08 0.07 0.40
Mg
0.08 0.74 0.73
Mg
0.08 0.40 0.06
Mg
0.58 0.02 0.29
Mg
0.58 0.69 0.62
Mg
0.08 0.97 0.21
Mg
0.08 0.64 0.54
Mg
0.08 0.31 0.88
Mg
0.58 0.92 0.10
Mg
0.58 0.59 0.44
Mg
0.58 0.26 0.77
Si
0.88 0.87 0.98
Si
0.29 0.53 0.32
Si
0.29 0.20 0.65
Si
0.29 0.87 0.98
Si
0.88 0.... | 2.956544 | -0.359088 | 0.575153 | 0.037215 | 0.037215 | 0.144802 | 0.25239 | 0.306184 | 0.359978 | 0.467565 | 0.575153 |
mb-mp-gap-000460 | data_La2Ag2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75
_cell_length_b 6.13
_cell_length_c 9.16
_cell_angle_alpha 109.54
_cell_angle_beta 108.27
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ag2O5
_chemical_formula_sum 'La4 Ag4 O10'
_cell_volume ... | data_La2Ag2O5
_symmetry_space_group_name_H-M Ima2
_cell_length_a 16.29
_cell_length_b 6.13
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural La2Ag2O5
_chemical_formula_sum 'La8 Ag8 O20'
_cell_volume 5... | La
La 1 5.9
La 1 4.1 2 47
La 2 4.1 1 47 3 -180
Ag 1 3.3 3 56 4 134
Ag 1 3.5 3 55 5 95
Ag 4 3.7 1 54 2 52
Ag 3 3.6 2 53 1 -52
O 7 3.9 4 76 2 -81
O 6 2.2 3 46 8 -97
O 4 2.5 9 32 7 -138
O 6 2.2 10 83 8 -76
O 5 2.2 7 24 3 28
O 8 2.3 4 33 2 83
O 6 2.2 8 24 1 -28
O 7 2.3 2 33 4 38
O 4 2.3 1 16 7 112
O 3 2.3 2 16 8 -54 | La La La La Ag Ag Ag Ag O O O O O O O O O O | La La La La Ag Ag Ag Ag O O O O O O O O O O 5.75 6.13 9.16 109 108 90 | Ima2
Ag (2a) [O][Ag]([O])([O])([O])([O])[O]
O (2b) [La]O[La].[Ag].[Ag]
Ag (2b) [O][Ag]([O])([O])[O]
O (4c) [Ag]O[Ag][La][La]
O (4c) [La]1O[Ag]2[La]O[Ag](O1)O2
La (4c) [O][La]([O])([O])([O])[O] | Ag4La4O10 | La La La La Ag Ag Ag Ag O O O O O O O O O O 0 9 o - o 0 12 o o o 0 11 o - o 0 14 o o o 0 16 o o o 1 17 o o o 1 13 - o o 1 8 o + o 1 15 o o o 1 10 o + o 2 14 - o o 2 11 - o o 2 12 o o o 2 9 o o o 2 17 o o o 3 16 o o o 3 10 o o o 3 15 o o o 3 8 + o o 3 13 o o o 4 13 - - - 4 11 - - o 4 10 - o - 4 9 o - o 4 8 o o - 4 12 o ... | 5.7 6.1 9.2
109 108 90
La
0.61 0.13 0.23
La
0.37 0.87 0.77
La
0.11 0.60 0.23
La
0.87 0.40 0.77
Ag
0.01 0.00 0.00
Ag
0.51 0.50 0.00
Ag
0.23 0.21 0.50
Ag
0.73 0.79 0.50
O
0.22 0.23 0.93
O
0.29 0.77 0.07
O
0.72 0.21 0.93
O
0.79 0.79 0.07
O
0.20 0.24 0.26
O
0.94 0.76 0.74
O
0.70 0.52 0.26
O
0.44 0.48 0.74
O
0.79 0.17 0.50
... | 0.812 | -0.539003 | -0.660454 | 0.023659 | 0.023659 | -0.113164 | -0.249986 | -0.318398 | -0.386809 | -0.523632 | -0.660454 |
mb-mp-gap-000466 | data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72
_cell_length_b 4.72
_cell_length_c 7.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnAu
_chemical_formula_sum 'Ho2 Sn2 Au2'
_cell_volume 142.5... | data_HoSnAu
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.72
_cell_length_b 4.72
_cell_length_c 7.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural HoSnAu
_chemical_formula_sum 'Ho2 Sn2 Au2'
_cell_volume ... | Ho
Ho 1 3.7
Sn 1 3.3 2 56
Sn 1 3.3 3 88 2 -134
Au 4 2.7 1 66 3 -62
Au 3 2.7 1 66 2 72 | Ho Ho Sn Sn Au Au | Ho Ho Sn Sn Au Au 4.72 4.72 7.39 90 90 120 | P6_3/mmc
Ho (2a) [Au]12[Sn]3[Ho]4562[Sn@]21[Au]5[Sn@@]16[Au@]34[Ho]3421[Au@]12[Sn]5[Ho]6782[Au@]3([Sn@]46[Au]58)[Sn]17
Au (2c) [Ho]12[Sn]3[Ho@]45[Sn@@]62[Ho@@]21[Sn]1[Ho@@]75[Au]5846[Ho]463[Sn@@]25[Ho@]14[Sn@@]786
Sn (2d) [Au]12[Ho@]34[Ho@]56[Au]783[Ho@@]31[Ho@@]17[Au]793[Ho@]32[Au]245[Ho]73([Au]61)[Sn@@]892 | Au2Ho2Sn2 | Ho Ho Sn Sn Au Au 0 5 - - o 0 5 o - o 0 5 o o o 0 2 - - o 0 2 - o o 0 2 o o o 0 4 - - o 0 4 - o o 0 4 o o o 0 3 - - o 0 3 o - o 0 3 o o o 0 1 o o o 0 1 o o + 1 4 - - - 1 4 - o - 1 4 o o - 1 3 - - - 1 3 o - - 1 3 o o - 1 5 - - o 1 5 o - o 1 5 o o o 1 2 - - o 1 2 - o o 1 2 o o o 2 5 o - o 2 5 o o o 2 5 + o o 3 4 - o o 3 ... | 4.7 4.7 7.4
90 90 119
Ho
0.00 0.00 0.50
Ho
0.00 0.00 0.00
Sn
0.67 0.33 0.25
Sn
0.33 0.67 0.75
Au
0.67 0.33 0.75
Au
0.33 0.67 0.25 | 1.226 | -0.040765 | -0.421923 | 0.061198 | 0.061198 | -0.035426 | -0.13205 | -0.180362 | -0.228674 | -0.325299 | -0.421923 |
mb-mp-gap-000468 | data_TiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35
_cell_length_b 3.35
_cell_length_c 12.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti2 S4'
_cell_volume 125.81
_cell_... | data_TiS2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.35
_cell_length_b 3.35
_cell_length_c 12.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiS2
_chemical_formula_sum 'Ti2 S4'
_cell_volume 125.81
_... | Ti
Ti 1 6.8
S 2 2.5 1 111
S 1 2.5 2 111 3 -180
S 1 2.5 4 76 2 0
S 2 2.5 3 76 5 0 | Ti Ti S S S S | Ti Ti S S S S 3.35 3.35 12.96 90 90 120 | P6_3/mmc
Ti (2c) [S][Ti]([S])([S])([S])([S])[S]
S (4f) [S][Ti]12([S])[S]3[Ti]1([Ti]23([S])[S])([S])[S] | S4Ti2 | Ti Ti S S S S 0 4 o o o 0 4 o - o 0 4 + o o 0 3 o o o 0 3 o - o 0 3 + o o 1 2 - o o 1 2 o + o 1 2 o o o 1 5 - o o 1 5 o + o 1 5 o o o | 3.3 3.3 13.0
90 90 120
Ti
0.67 0.33 0.75
Ti
0.33 0.67 0.25
S
0.67 0.33 0.13
S
0.33 0.67 0.87
S
0.33 0.67 0.63
S
0.67 0.33 0.37 | 1.13 | -0.095119 | -0.477235 | 0.057103 | 0.057103 | -0.049764 | -0.156632 | -0.210066 | -0.263499 | -0.370367 | -0.477235 |
mb-mp-gap-000469 | data_CeAlIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45
_cell_length_b 4.45
_cell_length_c 6.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.14
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlIr
_chemical_formula_sum 'Ce2 Al2 Ir2'
_cell_volume 119.... | data_CeAlIr
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.45
_cell_length_b 4.45
_cell_length_c 6.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural CeAlIr
_chemical_formula_sum 'Ce2 Al2 Ir2'
_cell_volume ... | Ce
Ce 1 3.5
Al 1 3.1 2 56
Al 1 3.1 3 88 2 -134
Ir 4 2.6 1 65 3 -62
Ir 3 2.6 1 65 2 72 | Ce Ce Al Al Ir Ir | Ce Ce Al Al Ir Ir 4.45 4.45 6.94 90 90 120 | P6_3/mmc
Ce (2a) [Al]12[Ir@]34[Ce]5672[Ir@@]21[Ce]184([Al@@]35[Ir]7[Al@]621)[Ir@]12[Al]3[Ce]4562[Ir@@]8([Al]14)[Al]5[Ir]36
Ir (2c) [Al]12[Ce]345[Al]678[Ce@]91[Al]1%10%11[Ce@]%122[Al]2%134[Ce]436[Ir]5712[Ce]%11%12%13[Al]4[Ce@@]89%10
Al (2d) [Ir]12[Ce@]34[Ce@]56[Ir]783[Ce@@]31[Ce]197[Ir]7%103[Ce]3%112[Ir]245[Al]8173[Ce]%... | Al2Ce2Ir2 | Ce Ce Al Al Ir Ir 0 5 - - o 0 5 o o o 0 5 o - o 0 3 - - o 0 3 o o o 0 3 o - o 0 2 - o o 0 2 - - o 0 2 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 1 o o o 0 1 o o + 1 3 - - - 1 3 o o - 1 3 o - - 1 5 - - o 1 5 o o o 1 5 o - o 1 4 - o - 1 4 - - - 1 4 o o - 1 2 - o o 1 2 - - o 1 2 o o o 2 5 o o o 2 5 o - o 2 5 + o o 3 4 - o o 3 ... | 4.5 4.5 6.9
90 90 120
Ce
0.00 0.00 0.50
Ce
0.00 0.00 0.00
Al
0.67 0.33 0.25
Al
0.33 0.67 0.75
Ir
0.67 0.33 0.75
Ir
0.33 0.67 0.25 | 1.182 | -0.057907 | -0.447274 | 0.059907 | 0.059907 | -0.041529 | -0.142966 | -0.193684 | -0.244402 | -0.345838 | -0.447274 |
mb-mp-gap-000470 | data_Pr2CrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18
_cell_length_b 7.46
_cell_length_c 7.52
_cell_angle_alpha 119.2
_cell_angle_beta 106.12
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CrSe4
_chemical_formula_sum 'Pr2 Cr1 Se4'
_cell_volume ... | data_Pr2CrSe4
_symmetry_space_group_name_H-M C2/m
_cell_length_a 14.45
_cell_length_b 4.18
_cell_length_c 7.46
_cell_angle_alpha 90.0
_cell_angle_beta 120.52
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Pr2CrSe4
_chemical_formula_sum 'Pr4 Cr2 Se8'
_cell_volume ... | Pr
Pr 1 4.3
Cr 2 3.5 1 81
Se 1 3.0 3 118 2 -148
Se 2 3.0 3 111 1 -150
Se 2 2.9 1 45 5 33
Se 3 2.6 1 25 2 84 | Pr Pr Cr Se Se Se Se | Pr Pr Cr Se Se Se Se 4.18 7.46 7.52 119 106 90 | C2/m
Cr (1a) [Se][Cr]([Se])([Se])([Se])([Se])[Se]
Se (2i) [Pr][Se][Cr][Pr][Pr]
Se (2i) [Se][Cr]1[Se][Cr]([Pr]2[Pr]1[Pr]2)[Se]
Pr (2i) [Se][Pr]([Se])([Se])([Se])([Se])[Se] | CrPr2Se4 | Pr Pr Cr Se Se Se Se 0 6 o o o 0 6 + o o 0 3 o o o 0 4 o + o 0 4 + + o 0 5 o o o 0 2 + + + 1 2 o o o 1 3 - - o 1 3 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 4 o o o 2 5 - - - 2 3 - - o 2 3 o - o 2 4 - o - 2 4 o o - 2 6 o o o | 4.2 7.5 7.5
119 106 90
Pr
0.72 0.71 0.44
Pr
0.28 0.29 0.56
Cr
0.00 0.00 0.00
Se
0.63 0.99 0.25
Se
0.37 0.01 0.75
Se
0.89 0.60 0.78
Se
0.11 0.40 0.22 | 1.199 | -0.05739 | -0.437479 | 0.059946 | 0.059946 | -0.039539 | -0.139024 | -0.188767 | -0.238509 | -0.337994 | -0.437479 |
mb-mp-gap-000471 | data_Ag2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79
_cell_length_b 5.79
_cell_length_c 5.79
_cell_angle_alpha 59.85
_cell_angle_beta 59.85
_cell_angle_gamma 59.85
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2IO6
_chemical_formula_sum 'Ag2 I1 O6'
_cell_volume 136.5... | data_Ag2IO6
_symmetry_space_group_name_H-M R-3
_cell_length_a 5.77
_cell_length_b 5.77
_cell_length_c 14.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural Ag2IO6
_chemical_formula_sum 'Ag6 I3 O18'
_cell_volume 409.7... | Ag
Ag 1 7.3
I 2 3.4 1 180
O 1 3.2 2 42 3 32
O 1 3.2 4 70 2 -38
O 1 3.2 4 70 5 75
O 2 3.2 5 35 6 58
O 2 3.2 4 35 6 -58
O 2 3.2 5 35 4 -58 | Ag Ag I O O O O O O | Ag Ag I O O O O O O 5.79 5.79 5.79 59 59 59 | R-3
I (1a) [O]I.[O].[O].[O].[O].[O]
Ag (2c) [O][Ag]([O])[O].[O].[O].[O]
O (6f) [O][Ag].[O]I.[O] | Ag2IO6 | Ag Ag I O O O O O O 0 8 o o + 0 7 o + o 0 6 + o o 1 3 - o o 1 4 o - o 1 5 o o - 2 4 - - o 2 3 - o - 2 8 - o o 2 5 o - - 2 6 o - o 2 7 o o - | 5.8 5.8 5.8
59 59 59
Ag
0.76 0.76 0.76
Ag
0.24 0.24 0.24
I
0.00 0.00 0.00
O
0.91 0.19 0.66
O
0.66 0.91 0.19
O
0.19 0.66 0.91
O
0.09 0.81 0.34
O
0.34 0.09 0.81
O
0.81 0.34 0.09 | 0.771 | -0.030041 | -0.684077 | 0.062006 | 0.062006 | -0.08721 | -0.236427 | -0.311035 | -0.385644 | -0.53486 | -0.684077 |
mb-mp-gap-000473 | data_Tb(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.8
_cell_length_b 3.8
_cell_length_c 7.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(BC)2
_chemical_formula_sum 'Tb2 B4 C4'
_cell_volume 104.85
_... | data_Tb(BC)2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.8
_cell_length_b 3.8
_cell_length_c 7.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 131
_chemical_formula_structural Tb(BC)2
_chemical_formula_sum 'Tb2 B4 C4'
_cell_volume 104... | Tb
Tb 1 3.6
B 2 2.8 1 131
B 3 2.2 2 107 1 74
B 1 2.8 2 49 4 -9
B 5 2.2 3 74 4 85
C 4 1.6 3 48 2 44
C 3 1.6 4 48 7 -180
C 5 1.6 6 48 4 73
C 6 1.6 5 48 9 180 | Tb Tb B B B B C C C C | Tb Tb B B B B C C C C 3.8 3.8 7.26 90 90 90 | P4_2/mmc
Tb (2e) B1=[C][C]2[Tb][C]([B]1)[C]=B[B]2.B1=[C][C]=BB=[C][C]=B1
C (4k) [B][C]([C])[B]
B (4m) [B]B([C])[C] | C4B4Tb2 | Tb Tb B B B B C C C C 0 8 - - o 0 8 - o o 0 5 - - o 0 5 o - o 0 7 - - + 0 7 o - + 0 3 - - + 0 3 - o + 0 4 - o o 0 4 o o o 0 6 - o + 0 6 o o + 0 9 o - o 0 9 o o o 0 2 o - + 0 2 o o + 1 7 - - o 1 7 o - o 1 3 - - o 1 3 - o o 1 8 - - o 1 8 - o o 1 5 - - o 1 5 o - o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o ... | 3.8 3.8 7.3
90 90 90
Tb
0.00 0.00 0.75
Tb
0.00 0.00 0.25
B
0.22 0.50 0.00
B
0.78 0.50 0.00
B
0.50 0.22 0.50
B
0.50 0.78 0.50
C
0.50 0.19 0.00
C
0.50 0.81 0.00
C
0.81 0.50 0.50
C
0.19 0.50 0.50 | 1.154 | -1.894621 | -0.463407 | -0.078478 | -0.078478 | -0.155464 | -0.23245 | -0.270942 | -0.309435 | -0.386421 | -0.463407 |
mb-mp-gap-000477 | data_FeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65
_cell_length_b 4.63
_cell_length_c 4.65
_cell_angle_alpha 90.02
_cell_angle_beta 112.71
_cell_angle_gamma 89.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeN2
_chemical_formula_sum 'Fe4 N8'
_cell_volume 92.37
_cell... | data_FeN2
_symmetry_space_group_name_H-M Pnnm
_cell_length_a 3.87
_cell_length_b 4.63
_cell_length_c 2.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 58
_chemical_formula_structural FeN2
_chemical_formula_sum 'Fe2 N4'
_cell_volume 46.18
_cell_for... | Fe
Fe 1 3.3
Fe 2 3.3 1 72
Fe 3 3.3 1 54 2 -180
N 1 1.9 4 58 3 146
N 2 1.9 3 34 1 -58
N 3 1.9 6 88 2 -21
N 4 1.9 1 34 5 -155
N 1 1.9 2 34 6 155
N 6 1.3 1 41 8 106
N 3 1.9 4 34 10 -89
N 8 1.3 3 41 6 -106 | Fe Fe Fe Fe N N N N N N N N | Fe Fe Fe Fe N N N N N N N N 4.65 4.63 4.65 90 112 89 | Pnnm
Fe (4b) [N][Fe]([N])([N])([N])([N])[N]
N (8g) [N][N] | Fe4N8 | Fe Fe N N N N 0 3 o o o 0 3 + o o 0 5 o o o 0 5 + o o 0 2 o o o 0 4 + o o 1 2 - + o 1 2 o + o 1 5 o o o 1 4 o o + 1 4 + o + 1 3 o + + 2 4 + o + 3 5 o - o | 4.7 4.6 4.7
90 112 89
Fe
0.25 0.50 0.75
Fe
0.75 0.00 0.75
Fe
0.75 0.50 0.25
Fe
0.25 1.00 0.25
N
0.19 0.91 0.81
N
0.81 0.41 0.69
N
0.81 0.09 0.19
N
0.19 0.59 0.31
N
0.31 0.09 0.69
N
0.69 0.59 0.81
N
0.69 0.91 0.31
N
0.31 0.41 0.19 | 0.604 | -3.679917 | -0.780296 | -0.212989 | -0.212989 | -0.326451 | -0.439912 | -0.496643 | -0.553373 | -0.666835 | -0.780296 |
mb-mp-gap-000478 | data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.4
_cell_length_b 6.47
_cell_length_c 6.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce2 Se4'
_cell_volume 189.08
_cell_... | data_CeSe2
_symmetry_space_group_name_H-M Pnnm
_cell_length_a 6.47
_cell_length_b 6.65
_cell_length_c 4.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 58
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce2 Se4'
_cell_volume 189.08
_cell_... | Ce
Ce 1 5.1
Se 1 2.9 2 80
Se 1 2.9 3 180 2 -10
Se 1 2.9 2 27 4 -65
Se 1 2.9 5 80 3 87 | Ce Ce Se Se Se Se | Ce Ce Se Se Se Se 4.4 6.47 6.65 90 90 90 | Pnnm
Ce (2a) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Se (4g) [Ce][Se][Ce].[Se].[Ce] | Ce2Se4 | Ce Ce Se Se Se Se 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 2 o o o 1 2 - - o 1 2 o - o 1 3 - o - 1 3 o o - 1 5 o - - 1 4 o o o | 4.4 6.5 6.6
90 90 90
Ce
0.50 0.50 0.50
Ce
0.00 0.00 0.00
Se
0.50 0.76 0.14
Se
0.50 0.24 0.86
Se
0.00 0.26 0.36
Se
0.00 0.74 0.64 | 1.19 | -0.041483 | -0.442665 | 0.061144 | 0.061144 | -0.039618 | -0.140379 | -0.19076 | -0.241141 | -0.341903 | -0.442665 |
mb-mp-gap-000479 | data_Np2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81
_cell_length_b 7.67
_cell_length_c 7.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np2InPd2
_chemical_formula_sum 'Np4 In2 Pd4'
_cell_volume 22... | data_Np2InPd2
_symmetry_space_group_name_H-M P4/mbm
_cell_length_a 7.67
_cell_length_b 7.67
_cell_length_c 3.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 127
_chemical_formula_structural Np2InPd2
_chemical_formula_sum 'Np4 In2 Pd4'
_cell_volume ... | Np
Np 1 5.7
Np 1 4.0 2 45
Np 1 4.0 2 45 3 -180
In 1 3.4 2 34 3 -90
In 3 3.4 5 105 1 90
Pd 2 2.9 5 56 3 60
Pd 1 2.9 5 56 4 60
Pd 4 2.9 5 56 2 60
Pd 3 2.9 5 56 6 -30 | Np Np Np Np In In Pd Pd Pd Pd | Np Np Np Np In In Pd Pd Pd Pd 3.81 7.67 7.67 90 90 90 | P4/mbm
In (2a) [In]12[Pd]345[Np]6789[Np]%10%11%123[Np]3%13%145[Pd]5%152[Np]463[Np]234%15[Pd]6%151[Np]1%10([Np]%13526[In]%12%14)[Np]73%15([In]84)[Pd@@]9%111
Pd (4g) [In]12[Np]3456[Pd]7891[In]4[Np]157[Np@@]45[Np]723[Np]268[Pd]947[Np@@]152
Np (4h) [In]1[Pd]2[In][Pd]3[Pd]1[Np]1423[Pd]2[In][Pd]4[Pd]1[In]2 | In2Np4Pd4 | Np Np Np Np In In Pd Pd Pd Pd 0 9 o o o 0 9 + o o 0 8 o - o 0 8 + - o 0 5 o o + 0 5 + o + 0 4 o o o 0 4 + o o 0 7 o o o 0 7 + o o 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 5 o + o 1 5 + + o 1 9 o + o 1 9 + + o 1 8 o o o 1 8 + o o 2 5 o o o 2 5 + o o 2 9 o o o 2 9 + o o 2 6 o o o 2 6 + o o 2 7 o o - 2 7 + o - 2 4 o o o ... | 3.8 7.7 7.7
90 90 90
Np
0.50 0.17 0.67
Np
0.50 0.83 0.33
Np
0.50 0.33 0.17
Np
0.50 0.67 0.83
In
0.00 0.50 0.50
In
0.00 0.00 0.00
Pd
0.00 0.63 0.13
Pd
0.00 0.37 0.87
Pd
0.00 0.87 0.63
Pd
0.00 0.13 0.37 | 1.466 | -0.065947 | -0.283644 | 0.059301 | 0.059301 | -0.009288 | -0.077877 | -0.112171 | -0.146466 | -0.215055 | -0.283644 |
mb-mp-gap-000481 | data_UCuBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57
_cell_length_b 4.57
_cell_length_c 9.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCuBi2
_chemical_formula_sum 'U2 Cu2 Bi4'
_cell_volume 193.44
... | data_UCuBi2
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 4.57
_cell_length_b 4.57
_cell_length_c 9.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural UCuBi2
_chemical_formula_sum 'U2 Cu2 Bi4'
_cell_volume 193.... | U
U 1 5.3
Cu 1 3.1 2 31
Cu 1 3.1 2 31 3 180
Bi 2 3.4 3 90 4 -124
Bi 5 3.2 2 62 4 68
Bi 3 2.8 4 55 2 -82
Bi 3 2.8 4 55 1 -82 | U U Cu Cu Bi Bi Bi Bi | U U Cu Cu Bi Bi Bi Bi 4.57 4.57 9.26 90 90 90 | P4/nmm
Bi (2a) [Bi]1[U@]23[Bi][U@@]4([Bi]2)[Bi]2[U@@]51[Bi][U@@]1([Bi]3[Bi]2[Bi]41)[Bi]5
Cu (2b) [U]1[Cu@@]23[Bi]4[Cu@]56[U]3[Cu]3784[Bi]2[Cu@@]21[Bi]3[Cu@]([U]72)([U]5)[Bi]68
U (2c) [Bi]1[Cu]2[Bi][Cu]3[U]4562[Cu]1[Bi]4[Cu]5[Bi]36.[Bi]1[Bi][Bi][Bi]1
Bi (2c) [U]1[Cu][U@]23[Cu]4[Bi]5[Cu]1[U@@]1([Cu]5[U]4)[Bi]4[Bi]3[Bi]2[... | Bi4Cu2U2 | U U Cu Cu Bi Bi Bi Bi 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 2 o o o 0 2 + o o 0 4 o o + 0 4 + o + 0 3 o o o 0 3 o + o 0 5 o o + 0 5 o + + 0 6 o o o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 5 - o o 1 5 o o o 1 3 - o o 1 3 o o o 1 4 o - o 1 4 o o o 1 2 o - o 1 2 o o o 1 7 o o o 2 3 - o o 2 3 - + o 2 3 o o o 2 3 o + ... | 4.6 4.6 9.3
90 90 90
U
0.75 0.75 0.73
U
0.25 0.25 0.27
Cu
0.25 0.75 0.50
Cu
0.75 0.25 0.50
Bi
0.25 0.75 0.00
Bi
0.75 0.25 0.00
Bi
0.75 0.75 0.32
Bi
0.25 0.25 0.68 | 2.126 | -0.046818 | 0.096624 | 0.060742 | 0.060742 | 0.067919 | 0.075095 | 0.078683 | 0.082271 | 0.089448 | 0.096624 |
mb-mp-gap-000482 | data_Ho(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.8
_cell_length_b 3.8
_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 Ho(BC)2
_chemical_formula_sum 'Ho2 B4 C4'
_cell_volume 102.67
_... | data_Ho(BC)2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.8
_cell_length_b 3.8
_cell_length_c 7.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 131
_chemical_formula_structural Ho(BC)2
_chemical_formula_sum 'Ho2 B4 C4'
_cell_volume 102... | Ho
Ho 1 3.6
B 2 2.7 1 131
B 3 2.2 2 107 1 74
B 1 2.7 2 49 4 -9
B 5 2.2 4 74 3 -85
C 4 1.6 3 48 2 43
C 3 1.6 4 48 7 180
C 5 1.6 6 48 4 73
C 6 1.6 5 48 9 180 | Ho Ho B B B B C C C C | Ho Ho B B B B C C C C 3.8 3.8 7.13 90 90 90 | P4_2/mmc
Ho (2e) B1=B[C]2[Ho][C]([C]1)[B]B=[C]2.B1=[C][C]=BB=[C][C]=B1
C (4k) [B][C]([C])[B]
B (4m) [B]B([C])[C] | C4B4Ho2 | Ho Ho B B B B C C C C 0 8 - - o 0 8 - o o 0 5 - - o 0 5 o - o 0 7 - - + 0 7 o - + 0 3 - - + 0 3 - o + 0 4 - o o 0 4 o o o 0 6 - o + 0 6 o o + 0 9 o - o 0 9 o o o 0 2 o - + 0 2 o o + 1 7 - - o 1 7 o - o 1 3 - - o 1 3 - o o 1 8 - - o 1 8 - o o 1 5 - - o 1 5 o - o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o ... | 3.8 3.8 7.1
90 90 90
Ho
0.00 0.00 0.75
Ho
0.00 0.00 0.25
B
0.22 0.50 0.00
B
0.78 0.50 0.00
B
0.50 0.22 0.50
B
0.50 0.78 0.50
C
0.50 0.19 0.00
C
0.50 0.81 0.00
C
0.81 0.50 0.50
C
0.19 0.50 0.50 | 1.154 | -1.895569 | -0.463407 | -0.07855 | -0.07855 | -0.155521 | -0.232492 | -0.270978 | -0.309464 | -0.386435 | -0.463407 |
mb-mp-gap-000483 | data_AlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22
_cell_length_b 3.22
_cell_length_c 3.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAu
_chemical_formula_sum 'Al1 Au1'
_cell_volume 33.51
_cell_fo... | data_AlAu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.22
_cell_length_b 3.22
_cell_length_c 3.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural AlAu
_chemical_formula_sum 'Al1 Au1'
_cell_volume 33.51
_cell_... | Al
Au 1 2.8 | Al Au | Al Au 3.22 3.22 3.22 90 90 90 | Pm-3m
Al (1a) [Au]12[Al@]34[Au@]56[Al@]72[Au@@]28[Al@@]91[Au@@]14[Al]4%1062[Au@@]23[Al@]35[Au@@]7%10[Al@]58[Au@@]94[Al@@]12[Au]35
Au (1b) [Al]12[Au@@]34[Al]5[Au@]61[Al@@]17[Au@]85[Al@@]53[Au]39%101[Al@@]14[Au@@]42[Al@@]63[Au@@]27[Al@@]94[Au@@]51[Al@]8%102 | AlAu | Al Au 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | 3.2 3.2 3.2
90 90 90
Al
0.00 0.00 0.00
Au
0.50 0.50 0.50 | 0.544 | -0.016976 | -0.814866 | 0.062991 | 0.062991 | -0.112581 | -0.288152 | -0.375938 | -0.463723 | -0.639295 | -0.814866 |
mb-mp-gap-000484 | data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 12.63
_cell_angle_alpha 81.52
_cell_angle_beta 81.52
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn1 Ga2 S4'
_cell_volume ... | data_Zn(GaS2)2
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 37.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn3 Ga6 S12'
_cell_volume ... | Zn
Ga 1 5.7
Ga 1 6.6 2 90
S 3 4.3 1 41 2 0
S 1 4.0 3 41 4 180
S 1 2.6 2 49 4 180
S 3 2.3 5 103 4 180 | Zn Ga Ga S S S S | Zn Ga Ga S S S S 3.73 3.73 12.63 81 81 60 | R3m
S (1a) [Ga]S([Ga])([Ga])[Ga]
S (1a) [Ga][S]([Ga])[Ga]
Ga (1a) [S][Ga]([S])[S].[S]
Ga (1a) [S][Ga]([S])[S].[S].[S].[S]
Zn (1a) [S][Zn]([S])([S])[S]
S (1a) [Zn]S([Ga])([Ga])[Ga]
S (1a) [Zn][S]([Zn])[Zn] | Ga2S4Zn | Zn Ga Ga S S S S 0 5 o o o 0 3 o + o 0 3 + o o 0 3 + + o 1 5 - - o 1 5 o - o 1 5 - o o 1 6 o - + 1 6 - o + 1 6 o o + 2 4 - - o 2 4 - o o 2 4 o - o 2 6 o o o | 3.7 3.7 12.6
81 81 59
Zn
0.77 0.77 0.69
Ga
0.00 0.00 1.00
Ga
0.24 0.24 0.29
S
0.12 0.12 0.64
S
0.88 0.88 0.37
S
0.70 0.70 0.90
S
0.30 0.30 0.11 | 2.05 | -0.103249 | 0.052836 | 0.056491 | 0.056491 | 0.05576 | 0.055029 | 0.054663 | 0.054298 | 0.053567 | 0.052836 |
mb-mp-gap-000486 | data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 24.43
_cell_angle_alpha 85.6
_cell_angle_beta 85.6
_cell_angle_gamma 60.02
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn2 Ga4 S8'
_cell_volume ... | data_Zn(GaS2)2
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 72.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn6 Ga12 S24'
_cell_volume... | Zn
Zn 1 12.3
Ga 1 4.3 2 20
Ga 3 4.3 2 30 1 -180
Ga 2 4.4 4 126 3 180
Ga 5 5.7 2 102 4 180
S 1 2.2 3 137 4 -180
S 3 2.4 1 32 7 0
S 4 2.3 3 30 8 180
S 4 2.4 2 41 9 0
S 2 2.2 10 73 4 0
S 5 2.4 2 32 11 180
S 6 2.3 12 24 5 -180
S 6 2.3 13 114 5 0 | Zn Zn Ga Ga Ga Ga S S S S S S S S | Zn Zn Ga Ga Ga Ga S S S S S S S S 3.73 3.73 24.43 85 85 60 | Cm
S (1a) [Ga]S([Ga])([Ga])[Ga]
S (1a) [Ga]S([Ga])([Ga])[Ga]
S (1a) [Ga][S]([Ga])[Ga]
S (1a) [Ga][S]([Ga])[Ga]
Ga (1a) [S][Ga]([S])[S].[S]
Ga (1a) [S][Ga]([S])[S].[S]
Ga (1a) [S][Ga]([S])[S].[S].[S].[S]
Ga (1a) [S][Ga]([S])[S].[S].[S].[S]
Zn (1a) [S][Zn]([S])([S])[S]
Zn (1a) [S][Zn]([S])([S])[S]
S (1a) [Zn]S([Ga])([Ga]... | Ga4S8Zn2 | Zn Zn Ga Ga Ga Ga S S S S S S S S 0 6 o - o 0 6 - o o 0 6 o o o 0 7 o o o 1 10 o o o 1 10 o + o 1 10 + o o 1 11 o o o 2 8 o o o 2 8 + o o 2 8 o + o 2 7 o - o 2 7 - o o 2 7 o o o 3 8 o o o 3 9 - o o 3 9 o - o 3 9 o o o 4 12 - - o 4 12 o - o 4 12 - o o 4 11 o - o 4 11 - o o 4 11 o o o 5 13 o o o 5 13 + o o 5 13 o + o 5 1... | 3.7 3.7 24.4
85 85 60
Zn
0.68 0.68 0.97
Zn
0.51 0.51 0.47
Ga
0.39 0.39 0.82
Ga
0.11 0.11 0.66
Ga
0.23 0.23 0.32
Ga
0.95 0.95 0.16
S
1.00 1.00 1.00
S
0.71 0.71 0.87
S
0.08 0.08 0.76
S
0.46 0.46 0.63
S
0.17 0.17 0.50
S
0.54 0.54 0.36
S
0.91 0.91 0.26
S
0.63 0.63 0.13 | 4.1 | -0.319503 | 1.23397 | 0.040197 | 0.040197 | 0.278952 | 0.517706 | 0.637084 | 0.756461 | 0.995216 | 1.23397 |
mb-mp-gap-000490 | data_LaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08
_cell_length_b 6.08
_cell_length_c 5.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg2
_chemical_formula_sum 'La2 Mg4'
_cell_volume 171.61
_cel... | data_LaMg2
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.08
_cell_length_b 6.08
_cell_length_c 5.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural LaMg2
_chemical_formula_sum 'La2 Mg4'
_cell_volume 171.61
_c... | La
La 1 3.5
Mg 2 3.4 1 124
Mg 1 3.4 2 124 3 0
Mg 1 3.4 2 59 4 -6
Mg 5 3.2 1 64 2 -73 | La La Mg Mg Mg Mg | La La Mg Mg Mg Mg 6.08 6.08 5.35 90 90 120 | P-62m
Mg (1b) [La]1=[La][La]=[La][La]=[La]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]
La (2d) [La][La]12([La])([Mg][Mg][Mg]1)([Mg][Mg][Mg]2)[La]1[Mg][Mg][Mg]1
Mg (3f) [La]1=[La][Mg][La]2[La]([Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg].[Mg] | La2Mg4 | La La Mg Mg Mg Mg 0 4 o o o 0 4 o o + 0 5 o o o 0 5 + o o 0 5 + + o 0 1 o o o 0 1 o - o 0 1 + o o 0 3 o o o 0 3 o o + 0 2 + o o 0 2 + o + 1 2 o o o 1 2 o o + 1 5 o + o 1 5 o o o 1 5 + + o 1 4 o o o 1 4 o o + 1 3 o + o 1 3 o + + 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o + - 2 5 o + o 2 3 - + o 2 3 - o o 2 3 o + o 3 4 o - o 3 ... | 6.1 6.1 5.4
90 90 119
La
0.67 0.33 0.50
La
0.33 0.67 0.50
Mg
0.00 0.70 0.00
Mg
0.70 0.00 0.00
Mg
0.30 0.30 0.00
Mg
0.00 0.00 0.50 | 0.478 | -0.017235 | -0.852893 | 0.062971 | 0.062971 | -0.120202 | -0.303374 | -0.394961 | -0.486547 | -0.66972 | -0.852893 |
mb-mp-gap-000491 | data_HfMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05
_cell_length_b 3.05
_cell_length_c 16.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg
_chemical_formula_sum 'Hf3 Mg3'
_cell_volume 132.14
_cell... | data_HfMg
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.05
_cell_length_b 3.05
_cell_length_c 16.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural HfMg
_chemical_formula_sum 'Hf3 Mg3'
_cell_volume 132.14
_cel... | Hf
Hf 1 5.8
Hf 2 5.8 1 149
Mg 2 3.3 1 28 3 -59
Mg 2 3.3 3 28 4 -90
Mg 3 3.3 5 124 2 -111 | Hf Hf Hf Mg Mg Mg | Hf Hf Hf Mg Mg Mg 3.05 3.05 16.44 90 90 120 | R-3m
Hf (3a) [Hf]12[Hf]3[Hf]4562[Hf]1[Hf]5[Hf]6[Hf]34.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1
Mg (3b) [Mg]1[Mg][Mg][Mg][Mg][Hf]2[Hf]([Mg][Mg]1)[Hf]2.[Hf]1[Hf][Hf]1 | Hf3Mg3 | Hf Mg 0 0 + o o 0 0 o + o 0 0 + - o 0 1 o o - 0 1 - o o 0 1 o - o 0 1 o - - 0 1 - - o 0 1 - o - 1 1 + o o 1 1 o + o 1 1 + - o | 3.0 3.0 16.4
90 90 119
Hf
0.00 0.00 0.00
Hf
0.67 0.33 0.33
Hf
0.33 0.67 0.67
Mg
0.33 0.67 0.17
Mg
0.00 0.00 0.50
Mg
0.67 0.33 0.83 | 0.549 | -0.021409 | -0.811985 | 0.062657 | 0.062657 | -0.112272 | -0.2872 | -0.374664 | -0.462129 | -0.637057 | -0.811985 |
mb-mp-gap-000492 | data_Mg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33
_cell_length_b 3.33
_cell_length_c 15.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sn
_chemical_formula_sum 'Mg4 Sn2'
_cell_volume 144.71
_ce... | data_Mg2Sn
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.33
_cell_length_b 3.33
_cell_length_c 15.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Mg2Sn
_chemical_formula_sum 'Mg4 Sn2'
_cell_volume 144.7... | Mg
Mg 1 5.0
Mg 2 3.2 1 143
Mg 3 5.0 2 143 1 180
Sn 2 3.2 1 38 3 0
Sn 3 3.2 4 38 2 0 | Mg Mg Mg Mg Sn Sn | Mg Mg Mg Mg Sn Sn 3.33 3.33 15.03 90 90 120 | P6_3/mmc
Sn (2c) [Sn]1[Mg][Sn][Mg]1.[Sn]1[Mg][Sn]2([Mg]1)[Mg][Sn][Mg]2.[Sn].[Sn]
Mg (4f) [Mg]1[Mg][Mg][Sn]1.[Mg]1[Mg][Sn]([Mg]1)[Mg][Sn]1[Mg][Mg][Mg]1 | Mg4Sn2 | Mg Mg Mg Mg Sn Sn 0 4 - o o 0 4 o o o 0 4 o + o 0 3 - o + 0 3 o o + 0 3 o + + 0 0 + + o 0 0 o + o 0 0 + o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 1 + + o 1 1 o + o 1 1 + o o 2 2 + + o 2 2 o + o 2 2 + o o 2 5 o o o 2 5 o - o 2 5 + o o 3 3 + + o 3 3 o + o 3 3 + o o 3 5 o o o 3 5 o - o 3 5 + o o 4 ... | 3.3 3.3 15.0
90 90 119
Mg
0.33 0.67 0.92
Mg
0.33 0.67 0.58
Mg
0.67 0.33 0.42
Mg
0.67 0.33 0.08
Sn
0.67 0.33 0.75
Sn
0.33 0.67 0.25 | 1.578 | -0.023269 | -0.219113 | 0.062517 | 0.062517 | 0.006191 | -0.050135 | -0.078298 | -0.106461 | -0.162787 | -0.219113 |
mb-mp-gap-000493 | data_Mg2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75
_cell_length_b 3.37
_cell_length_c 7.67
_cell_angle_alpha 90.0
_cell_angle_beta 107.97
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sn
_chemical_formula_sum 'Mg8 Sn4'
_cell_volume 288.98
_c... | data_Mg2Sn
_symmetry_space_group_name_H-M C2/m
_cell_length_a 11.75
_cell_length_b 3.37
_cell_length_c 7.67
_cell_angle_alpha 90.0
_cell_angle_beta 107.97
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Mg2Sn
_chemical_formula_sum 'Mg8 Sn4'
_cell_volume 288.98
_c... | Mg
Mg 1 3.2
Mg 1 6.3 2 118
Mg 3 3.2 1 62 2 0
Mg 2 3.2 1 145 4 97
Mg 5 3.2 2 145 1 -180
Mg 4 3.2 2 44 1 -142
Mg 7 3.2 2 87 5 33
Sn 1 3.2 7 32 2 89
Sn 4 3.2 9 61 3 -38
Sn 5 3.2 6 62 8 19
Sn 9 3.2 8 31 2 61 | Mg Mg Mg Mg Mg Mg Mg Mg Sn Sn Sn Sn | Mg Mg Mg Mg Mg Mg Mg Mg Sn Sn Sn Sn 11.75 3.37 7.67 90 107 90 | C2/m
Mg (4i) [Mg]1[Mg][Mg][Mg][Mg][Sn][Mg][Sn][Mg][Mg]1.[Mg][Sn][Mg]
Mg (4i) [Mg][Mg][Mg][Sn][Sn][Mg][Sn][Sn][Mg][Mg].[Mg][Mg][Mg]
Sn (4i) [Mg][Sn][Mg][Sn]1([Mg][Sn][Mg]1)[Sn]([Mg])[Mg].[Sn][Mg][Sn] | Mg8Sn4 | Mg Mg Mg Mg Sn Sn 0 2 o o + 0 2 - o + 0 1 + + o 0 1 o + o 0 1 o o o 0 5 o o o 0 3 o o + 0 3 - o + 0 0 + o o 0 4 o o o 0 4 - o o 1 3 o o + 1 3 - o + 1 4 o o o 1 4 - o o 1 1 + o o 1 5 o - o 1 5 - - o 1 2 - - + 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 5 + o o 3 5 o o o 3 3 + o o 3 ... | 11.8 3.4 7.7
90 107 90
Mg
0.19 0.50 0.14
Mg
0.47 0.50 0.19
Mg
0.03 0.00 0.81
Mg
0.31 0.00 0.86
Mg
0.69 0.00 0.14
Mg
0.97 0.00 0.19
Mg
0.53 0.50 0.81
Mg
0.81 0.50 0.86
Sn
0.36 0.00 0.47
Sn
0.14 0.50 0.53
Sn
0.86 0.50 0.47
Sn
0.64 0.00 0.53 | 3.156 | -0.04601 | 0.690072 | 0.060803 | 0.060803 | 0.186657 | 0.312511 | 0.375438 | 0.438365 | 0.564218 | 0.690072 |
mb-mp-gap-000494 | data_SrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77
_cell_length_b 18.21
_cell_length_c 5.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg2
_chemical_formula_sum 'Sr4 Mg8'
_cell_volume 383.49
_cel... | data_SrMg2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.77
_cell_length_b 18.21
_cell_length_c 5.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural SrMg2
_chemical_formula_sum 'Sr4 Mg8'
_cell_volume 383.49
_cel... | Sr
Sr 1 7.4
Sr 2 3.8 1 108
Sr 3 7.4 2 108 1 -149
Mg 2 3.5 3 67 1 20
Mg 5 3.1 1 37 2 -56
Mg 6 3.4 5 63 2 -60
Mg 7 3.1 6 63 1 -60
Mg 4 3.5 3 46 2 -154
Mg 9 3.1 3 37 4 56
Mg 10 3.4 9 63 4 60
Mg 11 3.1 10 63 3 60 | Sr Sr Sr Sr Mg Mg Mg Mg Mg Mg Mg Mg | Sr Sr Sr Sr Mg Mg Mg Mg Mg Mg Mg Mg 3.77 18.21 5.59 90 90 90 | Cmcm
Mg (4c) [Mg]1[Mg][Mg][Mg][Sr][Mg][Sr][Mg]1.[Sr][Sr][Mg][Sr].[Sr]
Mg (4c) [Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][Mg][Mg].[Sr].[Sr]
Sr (4c) [Sr]1[Mg][Sr][Mg]1.[Mg][Sr][Mg][Sr][Mg][Sr][Mg].[Mg].[Mg] | Mg8Sr4 | Mg Mg Mg Mg Sr Sr 0 1 o o o 0 1 - o o 0 5 o + o 0 5 o o o 0 5 - + o 0 5 - o o 0 0 + o o 0 2 o + o 0 2 o o o 0 4 - o - 0 4 o o - 1 4 + o o 1 4 o o o 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 1 + o o 1 3 o + o 1 3 o o o 2 3 o o o 2 3 - o o 2 2 + o o 2 5 o o o 2 5 - o o 3 4 + o o 3 4 + - o 3 4 o o o 3 4 o - o 3 3 + o o 3 ... | 3.8 18.2 5.6
90 90 90
Sr
0.50 0.07 0.25
Sr
0.00 0.43 0.75
Sr
0.00 0.57 0.25
Sr
0.50 0.93 0.75
Mg
0.50 0.37 0.25
Mg
0.00 0.23 0.25
Mg
0.50 0.27 0.75
Mg
0.00 0.13 0.75
Mg
0.00 0.87 0.25
Mg
0.50 0.73 0.25
Mg
0.00 0.77 0.75
Mg
0.50 0.63 0.75 | 1.828 | -0.040625 | -0.075073 | 0.061209 | 0.061209 | 0.033953 | 0.006696 | -0.006932 | -0.02056 | -0.047816 | -0.075073 |
mb-mp-gap-000495 | data_MgTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88
_cell_length_b 9.66
_cell_length_c 5.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg2 Ti6'
_cell_volume 144.62
_cell... | data_MgTi3
_symmetry_space_group_name_H-M Imm2
_cell_length_a 2.88
_cell_length_b 9.66
_cell_length_c 5.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg2 Ti6'
_cell_volume 144.62
_cell... | Mg
Mg 1 5.7
Ti 1 3.0 2 58
Ti 3 2.9 2 35 1 -92
Ti 2 3.0 1 16 4 143
Ti 5 2.9 2 60 4 111
Ti 6 2.9 2 61 5 -141
Ti 2 3.0 7 60 6 -111 | Mg Mg Ti Ti Ti Ti Ti Ti | Mg Mg Ti Ti Ti Ti Ti Ti 2.88 9.66 5.21 90 90 90 | Imm2
Mg (2a) [Mg]1[Mg][Ti@]23[Ti@]4([Mg]1)[Ti@@]12[Ti]2[Ti]1[Ti]1[Ti]5[Ti@]34[Ti]5[Ti]21
Ti (2b) [Mg]1[Mg][Ti]21[Ti@]13[Ti@@]42[Ti]2563[Ti@@]31[Mg][Mg][Ti@@]42[Ti@@]16[Ti@@]53[Ti]1
Ti (4d) [Ti]1[Ti]2[Ti]1[Ti@]13[Ti@@]45[Ti@]62[Ti@]27[Ti]846[Ti]35([Ti@]12[Mg][Mg]7)[Mg]8 | Mg2Ti6 | Mg Ti Ti Ti 0 2 o o o 0 2 - o o 0 2 - o - 0 1 o + o 0 1 o o o 0 1 - + o 0 1 - o o 0 0 + o o 0 3 o o - 0 3 o + o 0 3 - o - 1 3 + o o 1 3 o o o 1 3 o o - 1 1 + o o 1 2 o - - 1 2 o o o 1 2 - - - 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 2 2 + o o 3 3 + o o | 2.9 9.7 5.2
90 90 90
Mg
0.00 0.00 0.33
Mg
0.50 0.50 0.83
Ti
0.50 0.00 0.84
Ti
0.00 0.25 1.00
Ti
0.50 0.25 0.50
Ti
0.00 0.50 0.34
Ti
0.50 0.75 0.50
Ti
0.00 0.75 1.00 | 0.324 | -0.0484 | -0.941622 | 0.060623 | 0.060623 | -0.139826 | -0.340275 | -0.4405 | -0.540724 | -0.741173 | -0.941622 |
mb-mp-gap-000496 | data_YMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47
_cell_length_b 3.47
_cell_length_c 16.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg
_chemical_formula_sum 'Y3 Mg3'
_cell_volume 173.07
_cell_fo... | data_YMg
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.47
_cell_length_b 3.47
_cell_length_c 16.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural YMg
_chemical_formula_sum 'Y3 Mg3'
_cell_volume 173.07
_cell_f... | Y
Y 1 5.9
Y 2 5.9 1 146
Mg 1 3.4 2 124 3 148
Mg 1 3.4 2 30 4 -90
Mg 3 3.4 2 30 5 90 | Y Y Y Mg Mg Mg | Y Y Y Mg Mg Mg 3.47 3.47 16.63 90 90 120 | R-3m
Mg (3a) [Mg]1[Y@]23[Mg][Y]456[Y@@]71[Mg][Y]13([Y@]2([Mg][Y@]47[Mg]1)[Mg]5)[Mg]6
Y (3b) [Mg]1[Y]2[Y]1[Y]13[Mg][Y]4([Mg][Y]2([Mg]4)[Y]2[Y]3[Mg]2)[Mg]1 | Mg3Y3 | Mg Y 0 0 + o o 0 0 o + o 0 0 + - o 0 1 o o - 0 1 - o o 0 1 - o - 0 1 o - o 0 1 o - - 0 1 - - o 1 1 + o o 1 1 o + o 1 1 + - o | 3.5 3.5 16.6
90 90 120
Y
0.33 0.67 0.17
Y
0.00 0.00 0.50
Y
0.67 0.33 0.83
Mg
0.00 0.00 0.00
Mg
0.67 0.33 0.33
Mg
0.33 0.67 0.67 | 0.549 | -0.015786 | -0.811985 | 0.06308 | 0.06308 | -0.111933 | -0.286946 | -0.374453 | -0.461959 | -0.636972 | -0.811985 |
mb-mp-gap-000497 | data_MgTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 5.84
_cell_length_c 5.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg2 Ti6'
_cell_volume 144.56
_cell... | data_MgTi3
_symmetry_space_group_name_H-M Pmmn
_cell_length_a 4.78
_cell_length_b 5.84
_cell_length_c 5.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 59
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg2 Ti6'
_cell_volume 144.56
_cell... | Mg
Mg 1 5.2
Ti 2 2.9 1 29
Ti 3 2.9 1 60 2 72
Ti 3 2.9 4 60 2 54
Ti 2 2.9 3 60 1 -70
Ti 3 2.9 6 60 1 -55
Ti 5 2.9 7 46 4 -90 | Mg Mg Ti Ti Ti Ti Ti Ti | Mg Mg Ti Ti Ti Ti Ti Ti 4.78 5.84 5.18 90 90 90 | Pmmn
Mg (2a) [Mg]1[Ti]234[Ti@]56[Ti@]78[Ti]9%101[Ti@@]1%11[Ti@@]3([Ti@@]34[Ti@@]42[Ti@@]9([Ti@@]%1013)[Ti@@]684)[Ti@@]57%11
Ti (2b) [Ti][Ti]1[Mg][Ti]234([Mg]1)[Mg][Ti]1[Ti@@]54[Ti@@]3([Ti]1[Mg]2)[Ti][Ti]5
Ti (4e) [Mg]1[Ti]2[Ti]3[Ti]456[Ti]2[Ti@]27[Mg][Ti@@]1([Mg]2)[Ti]4[Ti]135[Ti@]67[Mg]1 | Mg2Ti6 | Mg Mg Ti Ti Ti Ti Ti Ti 0 7 - - o 0 7 o - o 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 4 o - - 0 4 o - o 0 3 o - o 0 3 o o o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 + o o 1 3 o o + 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 + 2 6 - o o 2 6 o o o 2 5 - o o 2 5 o o o 2 4 o - o 2 4 o ... | 4.8 5.8 5.2
90 90 90
Mg
0.00 0.00 0.16
Mg
0.50 0.50 0.84
Ti
0.00 0.25 0.66
Ti
0.00 0.50 0.17
Ti
0.00 0.75 0.66
Ti
0.50 0.00 0.83
Ti
0.50 0.25 0.34
Ti
0.50 0.75 0.34 | 0.324 | -0.05213 | -0.941622 | 0.060342 | 0.060342 | -0.140051 | -0.340444 | -0.44064 | -0.540836 | -0.741229 | -0.941622 |
mb-mp-gap-000499 | data_Mg4Ti3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19
_cell_length_b 8.19
_cell_length_c 4.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Ti3
_chemical_formula_sum 'Mg8 Ti6'
_cell_volume 284.0
_ce... | data_Mg4Ti3
_symmetry_space_group_name_H-M P6_3/m
_cell_length_a 8.19
_cell_length_b 8.19
_cell_length_c 4.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 176
_chemical_formula_structural Mg4Ti3
_chemical_formula_sum 'Mg8 Ti6'
_cell_volume 284.0
... | Mg
Mg 1 3.1
Mg 2 3.1 1 60
Mg 3 3.1 2 63 1 104
Mg 1 3.2 2 118 3 176
Mg 3 3.1 2 63 4 72
Mg 1 3.2 5 60 2 65
Mg 5 3.1 7 58 1 -69
Ti 4 3.0 1 46 8 -49
Ti 7 3.0 2 46 3 49
Ti 9 2.9 1 60 4 59
Ti 5 3.1 8 64 7 108
Ti 6 3.1 3 64 4 -108
Ti 10 2.9 2 60 7 -59 | Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti | Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti 8.19 8.19 4.88 90 90 120 | P6_3/m
Mg (2d) [Mg][Mg][Mg][Mg][Ti]([Mg][Mg][Ti]([Mg][Mg][Ti])[Mg])[Mg]
Mg (6h) [Mg]1[Ti@]23[Ti@]1([Ti]2)[Ti]3.[Mg][Mg][Mg][Mg][Ti]1[Mg][Mg][Mg]1
Ti (6h) [Mg]1[Ti]234[Ti@]51[Ti]1674[Ti]43([Mg]2)[Ti]251[Ti]17([Ti@]64[Mg]1)[Mg]2.[Mg].[Mg] | Mg8Ti6 | Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti 0 1 o o o 0 1 o o + 0 9 o o o 0 10 o o o 0 2 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 4 o o o 0 8 o o o 0 8 o o + 0 12 + o o 1 9 o o - 1 9 o o o 1 11 - o o 1 2 o o - 1 2 o o o 1 5 o o o 1 3 o o o 1 13 o o o 1 7 o o o 1 8 o o o 2 5 o o o 2 5 o o + 2 4 - o o 2 6 o + o 2 12 o o o 2 9... | 8.2 8.2 4.9
90 90 119
Mg
0.63 0.54 0.75
Mg
0.37 0.46 0.25
Mg
0.33 0.67 0.75
Mg
0.54 0.91 0.25
Mg
0.91 0.37 0.75
Mg
0.09 0.63 0.25
Mg
0.46 0.09 0.75
Mg
0.67 0.33 0.25
Ti
0.83 0.79 0.25
Ti
0.17 0.21 0.75
Ti
0.79 0.96 0.75
Ti
0.96 0.17 0.25
Ti
0.04 0.83 0.75
Ti
0.21 0.04 0.25 | 0.99 | -0.077792 | -0.557897 | 0.058409 | 0.058409 | -0.064853 | -0.188114 | -0.249744 | -0.311375 | -0.434636 | -0.557897 |
mb-mp-gap-000500 | data_YMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45
_cell_length_b 3.45
_cell_length_c 16.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg
_chemical_formula_sum 'Y3 Mg3'
_cell_volume 171.64
_cell_fo... | data_YMg
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 3.45
_cell_length_b 3.45
_cell_length_c 16.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural YMg
_chemical_formula_sum 'Y3 Mg3'
_cell_volume 171.64
_cell_... | Y
Y 1 13.8
Y 1 3.6 2 25
Mg 2 3.4 3 36 1 0
Mg 4 3.3 2 107 3 0
Mg 5 3.3 3 38 4 0 | Y Y Y Mg Mg Mg | Y Y Y Mg Mg Mg 3.45 3.45 16.65 90 90 120 | P-6m2
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Y (1e) [Y]1234[Y]567[Y]82[Y]29[Y]%10%111[Y]1%1246[Y]467[Y]89[Y]7%126[Y]2%101[Y]1%11[Y]35[Y]471
Y (2g) [Mg]1[Y@]23[Y@]41[Y@@]12[Y@]25[Y]674[Y]48([Y]93([Y@@]12[Y@@]89[Y]57)[Mg]4)[Mg]6
Mg (2i) [Mg][Y@]12[Mg][Mg][Mg][Mg][Mg][Y@]2([Y]21[Mg][Mg][Mg]2... | Mg3Y3 | Y Y Y Mg Mg Mg 0 1 o o - 0 1 + o - 0 1 + + - 0 2 o o o 0 2 + o o 0 2 + + o 0 0 + + o 0 0 o + o 0 0 + o o 1 3 - - o 1 3 - o o 1 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 5 - - o 2 5 - o o 2 5 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 4 o o o 3 4 + o o 3 4 + + o 3 3 + + o 3 3 o + o 3 3 + o o 4 5 - - o 4 5 - o o 4 5 o o o 4 4 +... | 3.5 3.5 16.7
90 90 119
Y
0.67 0.33 0.00
Y
0.00 0.00 0.82
Y
0.00 0.00 0.18
Mg
0.67 0.33 0.65
Mg
0.00 0.00 0.50
Mg
0.67 0.33 0.35 | 0.549 | -0.017578 | -0.811985 | 0.062945 | 0.062945 | -0.112041 | -0.287027 | -0.37452 | -0.462013 | -0.636999 | -0.811985 |
mb-mp-gap-000502 | data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 15.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg3 Ga3'
_cell_volume 125.2
_cell_... | data_MgGa
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 15.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg3 Ga3'
_cell_volume 125.2
_cel... | Mg
Mg 1 3.2
Mg 2 3.2 1 113
Ga 3 5.0 2 146 1 180
Ga 1 3.0 2 110 3 -180
Ga 3 3.0 4 36 2 0 | Mg Mg Mg Ga Ga Ga | Mg Mg Mg Ga Ga Ga 3.07 3.07 15.32 90 90 120 | P-6m2
Mg (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg]
Ga (1e) [Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]
Ga (2g) [Ga][Mg][Ga][Mg][Ga].[Ga][Mg][Ga].[Ga].[Ga].[Ga].[Ga].[Ga]
Mg (2i) [Mg]1[Mg][Mg]1.[Ga]1[Mg][Mg]1.[Mg][Ga]1[Mg][Mg][Ga]([Mg]1)[Mg] | Ga3Mg3 | Mg Mg Mg Ga Ga Ga 0 1 o o o 0 1 + o o 0 1 + + o 0 4 o o o 0 4 + o o 0 4 + + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o o 1 2 - - o 1 2 o o o 2 5 o o o 2 5 + o o 2 5 + + o 2 2 + + o 2 2 o + o 2 2 + o o 3 4 o o - 3 4 + o - 3 4 + + - 3 5 o o o 3 5 + o o 3 5 + + o 3 3 + + o 3 3 o + o 3 3 + o o 4 ... | 3.1 3.1 15.3
90 90 120
Mg
0.67 0.33 0.67
Mg
0.00 0.00 0.50
Mg
0.67 0.33 0.33
Ga
0.67 0.33 0.00
Ga
0.00 0.00 0.83
Ga
0.00 0.00 0.17 | 1.578 | -0.028741 | -0.219113 | 0.062104 | 0.062104 | 0.005861 | -0.050383 | -0.078505 | -0.106626 | -0.16287 | -0.219113 |
mb-mp-gap-000503 | data_MgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34
_cell_length_b 3.34
_cell_length_c 10.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn
_chemical_formula_sum 'Mg2 Sn2'
_cell_volume 101.12
_cell... | data_MgSn
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 3.34
_cell_length_b 3.34
_cell_length_c 10.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 164
_chemical_formula_structural MgSn
_chemical_formula_sum 'Mg2 Sn2'
_cell_volume 101.12
_ce... | Mg
Mg 1 8.2
Sn 1 3.2 2 24
Sn 2 3.2 3 37 1 0 | Mg Mg Sn Sn | Mg Mg Sn Sn 3.34 3.34 10.49 90 90 120 | P-3m1
Mg (2d) [Mg]1[Mg][Mg][Sn]1.[Mg][Sn][Mg][Mg][Mg][Mg][Mg][Sn][Mg]
Sn (2d) [Sn][Mg][Sn][Mg][Sn].[Sn][Mg][Sn].[Sn].[Sn].[Sn].[Sn].[Sn] | Mg2Sn2 | Mg Mg Sn Sn 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o o o 0 2 o - o 0 2 + o o 0 1 o o + 0 1 o - + 0 1 + o + 1 3 - o o 1 3 o o o 1 3 o + o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 - o o 2 3 o o o 2 3 o + o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o | 3.3 3.3 10.5
90 90 119
Mg
0.67 0.33 0.88
Mg
0.33 0.67 0.12
Sn
0.33 0.67 0.64
Sn
0.67 0.33 0.36 | 1.356 | -0.015032 | -0.347022 | 0.063137 | 0.063137 | -0.018895 | -0.100926 | -0.141942 | -0.182958 | -0.26499 | -0.347022 |
mb-mp-gap-000504 | data_MgTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86
_cell_length_b 4.86
_cell_length_c 5.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg1 Ti3'
_cell_volume 73.28
_cell_... | data_MgTi3
_symmetry_space_group_name_H-M Pmm2
_cell_length_a 2.86
_cell_length_b 4.86
_cell_length_c 5.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 25
_chemical_formula_structural MgTi3
_chemical_formula_sum 'Mg1 Ti3'
_cell_volume 73.28
_cell_... | Mg
Ti 1 4.3
Ti 2 2.8 1 45
Ti 3 2.9 2 62 1 55 | Mg Ti Ti Ti | Mg Ti Ti Ti 2.86 4.86 5.28 90 90 90 | Pmm2
Ti (1a) [Ti]1=[Ti][Ti]234[Ti]5678[Ti]9%101[Ti@@]1%11[Ti]%126%10[Ti]659[Ti@@]2([Ti]48%12[Ti]371[Mg]%11)[Mg]6
Mg (1b) [Mg]1[Mg][Ti@]23[Ti@]4([Mg]1)[Ti@@]12[Ti]2[Ti]1[Ti]1[Ti]5[Ti@]34[Ti]5[Ti]21
Ti (1c) [Mg]1[Mg][Ti@@]23[Ti@@]1([Mg][Mg]2)[Ti]1[Ti]245[Ti]6781[Ti]3[Ti]26([Ti]47)[Ti]58
Ti (1d) [Mg]1[Mg][Ti@]23[Ti]4567[T... | MgTi3 | Mg Ti Ti Ti 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 0 + o o 0 1 o o - 0 1 o + - 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 1 + o o 2 2 + o o 2 3 o - o 2 3 o o o 3 3 + o o | 2.9 4.9 5.3
90 90 90
Mg
0.00 0.50 0.32
Ti
0.00 0.00 0.98
Ti
0.50 0.00 0.53
Ti
0.50 0.50 0.83 | 0.162 | -0.02942 | -1.034961 | 0.062053 | 0.062053 | -0.15735 | -0.376752 | -0.486454 | -0.596155 | -0.815558 | -1.034961 |
mb-mp-gap-000505 | data_MgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62
_cell_length_b 3.13
_cell_length_c 5.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg2 Sb2'
_cell_volume 98.98
_cell_fo... | data_MgSb
_symmetry_space_group_name_H-M Pmma
_cell_length_a 5.62
_cell_length_b 3.13
_cell_length_c 5.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 51
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg2 Sb2'
_cell_volume 98.98
_cell_fo... | Mg
Mg 1 3.9
Sb 1 3.2 2 53
Sb 2 3.2 1 53 3 -104 | Mg Mg Sb Sb | Mg Mg Sb Sb 5.62 3.13 5.63 90 90 90 | Pmma
Sb (2e) [Mg]1[Mg][Sb]2[Sb][Sb]1[Mg][Mg]2.[Mg][Mg].[Mg][Mg]
Mg (2f) [Mg]1[Mg]=[Mg][Sb]=[Sb]1.[Sb][Sb].[Sb][Sb].[Sb][Sb] | Mg2Sb2 | Mg Sb 0 1 o - o 0 1 + - o 0 1 o - + 0 1 o o + 0 1 o o o 0 1 + - + 0 1 + o + 0 1 + o o 0 0 + o o 1 1 + o o | 5.6 3.1 5.6
90 90 90
Mg
0.75 0.50 0.26
Mg
0.25 0.50 0.74
Sb
0.75 0.00 0.76
Sb
0.25 0.00 0.24 | 1.12 | -0.014385 | -0.482996 | 0.063186 | 0.063186 | -0.04605 | -0.155287 | -0.209905 | -0.264523 | -0.37376 | -0.482996 |
mb-mp-gap-000506 | data_SnI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28
_cell_length_b 8.28
_cell_length_c 8.35
_cell_angle_alpha 119.69
_cell_angle_beta 119.69
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI3
_chemical_formula_sum 'Sn2 I6'
_cell_volume 408.41
_cel... | data_SnI3
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 8.28
_cell_length_b 8.28
_cell_length_c 11.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 140
_chemical_formula_structural SnI3
_chemical_formula_sum 'Sn4 I12'
_cell_volume 816.81
_ce... | Sn
Sn 1 5.9
I 1 3.1 2 106
I 1 3.1 2 74 3 180
I 1 3.1 2 16 3 0
I 1 3.1 4 90 3 86
I 1 3.0 5 90 4 -90
I 2 3.0 5 90 7 29 | Sn Sn I I I I I I | Sn Sn I I I I I I 8.28 8.28 8.35 119 119 90 | I4/mcm
I (2a) [Sn]I.[Sn]
Sn (2c) I[Sn](I)(I)I.[I].[I]
I (4h) I[Sn](I)I.I[Sn]I.[I] | I6Sn2 | Sn Sn I I I I I I 0 7 o o - 0 4 o o o 0 2 o o o 0 3 o o o 0 5 o o o 0 6 o o o 1 6 - - - 1 5 - - o 1 3 - o o 1 2 o - o 1 4 o o o 1 7 o o o | 8.3 8.3 8.4
119 119 90
Sn
0.50 0.50 0.00
Sn
0.00 0.00 0.00
I
0.32 0.82 0.00
I
0.68 0.18 0.00
I
0.18 0.32 0.00
I
0.82 0.68 0.00
I
0.75 0.75 0.50
I
0.25 0.25 0.50 | 3.168 | -0.043076 | 0.696986 | 0.061024 | 0.061024 | 0.188217 | 0.315409 | 0.379005 | 0.442601 | 0.569794 | 0.696986 |
mb-mp-gap-000507 | data_Fe5O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91
_cell_length_b 5.09
_cell_length_c 8.88
_cell_angle_alpha 104.6
_cell_angle_beta 90.0
_cell_angle_gamma 106.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5O7
_chemical_formula_sum 'Fe5 O7'
_cell_volume 121.73
_ce... | data_Fe5O7
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.75
_cell_length_b 2.91
_cell_length_c 8.88
_cell_angle_alpha 90.0
_cell_angle_beta 105.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Fe5O7
_chemical_formula_sum 'Fe10 O14'
_cell_volume 243.45
_c... | Fe
Fe 1 3.0
Fe 2 6.2 1 96
Fe 2 3.1 1 71 3 -14
Fe 4 3.1 3 54 2 0
O 3 2.1 4 69 5 158
O 2 2.1 5 69 4 -158
O 5 2.0 4 43 3 -47
O 4 2.0 5 43 2 47
O 3 2.2 8 72 6 -92
O 1 2.0 2 47 9 -66
O 4 2.1 6 54 9 65 | Fe Fe Fe Fe Fe O O O O O O O | Fe Fe Fe Fe Fe O O O O O O O 2.91 5.09 8.88 104 90 106 | C2/m
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
O (1d) [Fe][Fe]O[Fe][Fe]
O (2i) [Fe]1[Fe]O1.[Fe]O[Fe].[Fe]
O (2i) [Fe]O[Fe].[Fe][Fe]
O (2i) [Fe]O[Fe][Fe]1O[Fe]1.[Fe]
Fe (2i) [O][Fe]([O])([O])([O])([O])[O]
Fe (2i) [O][Fe]([O])([O])([O])([O])[O].[O] | Fe5O7 | Fe Fe Fe Fe Fe O O O O O O O 0 9 - - - 0 9 o - - 0 5 o o - 0 10 - o o 0 10 o o o 0 6 - - o 1 10 - o o 1 10 o o o 1 8 - o o 1 8 o o o 1 9 o o - 1 6 - o o 1 6 o o o 2 5 o o o 2 5 + o o 2 7 o o o 2 7 + o o 2 9 o o o 2 9 + o o 2 10 o o + 3 11 - o o 3 11 o o o 3 8 - o o 3 8 o o o 3 7 o o o 3 6 - - o 4 7 o o o 4 7 + o o 4 11... | 2.9 5.1 8.9
104 90 106
Fe
0.00 0.00 0.00
Fe
0.31 0.61 0.18
Fe
0.69 0.39 0.82
Fe
0.11 0.22 0.42
Fe
0.89 0.78 0.58
O
0.04 0.08 0.79
O
0.96 0.92 0.21
O
0.26 0.53 0.64
O
0.74 0.47 0.36
O
0.35 0.69 0.95
O
0.65 0.31 0.05
O
0.50 0.00 0.50 | 0.485 | -0.61754 | -0.84886 | 0.017742 | 0.017742 | -0.155578 | -0.328899 | -0.415559 | -0.502219 | -0.675539 | -0.84886 |
mb-mp-gap-000508 | data_SmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 8.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.86
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMn2
_chemical_formula_sum 'Sm4 Mn8'
_cell_volume 212.61
_ce... | data_SmMn2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 8.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural SmMn2
_chemical_formula_sum 'Sm4 Mn8'
_cell_volume 212.31... | Sm
Sm 1 3.3
Sm 2 3.2 1 107
Sm 1 3.2 2 107 3 180
Mn 2 3.2 1 59 3 90
Mn 3 3.2 5 58 2 -180
Mn 5 2.6 2 63 1 75
Mn 7 2.8 2 63 5 -146
Mn 8 2.8 7 60 2 -73
Mn 1 3.0 2 60 3 32
Mn 10 2.8 1 63 5 -94
Mn 5 2.6 6 36 11 19 | Sm Sm Sm Sm Mn Mn Mn Mn Mn Mn Mn Mn | Sm Sm Sm Sm Mn Mn Mn Mn Mn Mn Mn Mn 5.43 5.43 8.31 90 90 119 | Cmcm
Mn (2a) [Sm]12345[Sm]678[Mn]9%10%112[Sm]2%121[Mn]1%13%143[Mn]3%1546[Mn]46%16591[Mn]158%10[Sm]873[Mn]3%14%156[Sm]62%13[Mn]%11%1241[Sm]%165836
Mn (2c) [Mn]12345[Mn]6789%10%11[Mn]%12%13%141[Mn]1%1526[Sm]263[Sm]3%1657[Sm]54%12[Mn]4793[Mn]3%102%16[Sm]29%114[Mn]8%131([Sm]%14572)[Sm]%15639
Sm (4f) [Sm]12345[Mn]6789[Mn]%1... | Mn8Sm4 | Sm Sm Sm Sm Mn Mn Mn Mn Mn Mn Mn Mn 0 11 o o o 0 4 o o o 0 4 + o o 0 4 + + o 0 1 o - o 0 1 o o o 0 1 + o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 6 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 11 o + o 1 11 o o o 1 9 - o o 1 9 o o o 1 7 o o o 1 2 o o ... | 5.4 5.4 8.3
90 90 119
Sm
0.67 0.33 0.56
Sm
0.33 0.67 0.44
Sm
0.33 0.67 0.06
Sm
0.67 0.33 0.94
Mn
0.00 0.00 0.50
Mn
0.00 0.00 0.00
Mn
0.16 0.32 0.75
Mn
0.16 0.84 0.75
Mn
0.68 0.84 0.75
Mn
0.84 0.68 0.25
Mn
0.84 0.16 0.25
Mn
0.32 0.16 0.25 | 0.136 | -0.105658 | -1.049941 | 0.056309 | 0.056309 | -0.164941 | -0.386191 | -0.496816 | -0.607441 | -0.828691 | -1.049941 |
mb-mp-gap-000509 | data_Al2ZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71
_cell_length_b 3.72
_cell_length_c 25.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.07
_cell_angle_gamma 120.04
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2ZnS4
_chemical_formula_sum 'Al4 Zn2 S8'
_cell_volume 3... | data_Al2ZnS4
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 3.71
_cell_length_b 3.71
_cell_length_c 25.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 164
_chemical_formula_structural Al2ZnS4
_chemical_formula_sum 'Al4 Zn2 S8'
_cell_volume 3... | Al
Al 1 13.4
Al 1 4.3 2 135
Al 2 4.3 1 135 3 180
Zn 2 4.7 4 131 1 -20
Zn 1 4.7 5 23 3 -89
S 2 2.4 5 36 4 35
S 1 2.4 6 36 3 -35
S 6 2.2 5 53 8 0
S 5 2.2 6 53 9 -180
S 3 2.2 1 30 8 52
S 4 2.2 2 30 7 -52
S 4 2.3 12 114 2 -60
S 3 2.3 11 114 1 60 | Al Al Al Al Zn Zn S S S S S S S S | Al Al Al Al Zn Zn S S S S S S S S 3.71 3.72 25.67 90 90 120 | P-3m1
Al (2c) [S][Al]([S])([S])([S])([S])[S]
S (2d) [Al]S([Al])([Al])[Al]
S (2d) [Al][S]([Al])[Al]
S (2d) [Al][S]([Al])[Al].[Zn]
Al (2d) [S][Al]([S])([S])[S]
Zn (2d) [S][Zn]([S])[S]
S (2d) [Zn][S]([Zn])[Zn] | Al4S8Zn2 | Al Al Al Al Zn Zn S S S S S S S S 0 10 o o o 0 10 + + o 0 10 + o o 0 7 o + o 0 7 o o o 0 7 + + o 1 6 - - o 1 6 o o o 1 6 o - o 1 11 - o o 1 11 - - o 1 11 o o o 2 13 - o o 2 13 o + o 2 13 o o o 2 10 o o o 3 12 o o o 3 12 o - o 3 12 + o o 3 11 o o o 4 9 - o o 4 9 o + o 4 9 o o o 5 8 o o o 5 8 o - o 5 8 + o o | 3.7 3.7 25.7
90 90 120
Al
1.00 1.00 0.25
Al
0.00 0.00 0.75
Al
0.33 0.67 0.11
Al
0.67 0.33 0.89
Zn
0.33 0.67 0.59
Zn
0.67 0.33 0.41
S
0.33 0.67 0.71
S
0.67 0.33 0.29
S
0.33 0.67 0.43
S
0.67 0.33 0.57
S
0.33 0.67 0.19
S
0.67 0.33 0.81
S
0.33 0.67 0.93
S
0.67 0.33 0.07 | 4.46 | -0.459465 | 1.441389 | 0.029652 | 0.029652 | 0.311999 | 0.594347 | 0.735521 | 0.876694 | 1.159042 | 1.441389 |
mb-mp-gap-000510 | data_Ca2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37
_cell_length_b 5.51
_cell_length_c 8.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Fe2O5
_chemical_formula_sum 'Ca4 Fe4 O10'
_cell_volume 24... | data_Ca2Fe2O5
_symmetry_space_group_name_H-M Pmn2_1
_cell_length_a 8.24
_cell_length_b 5.51
_cell_length_c 5.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 31
_chemical_formula_structural Ca2Fe2O5
_chemical_formula_sum 'Ca4 Fe4 O10'
_cell_volume ... | Ca
Ca 1 5.5
Ca 1 3.6 2 50
Ca 2 3.5 3 90 1 -179
Fe 3 3.1 1 135 4 156
Fe 2 3.4 4 119 3 119
Fe 3 3.3 2 52 1 -52
Fe 3 3.1 4 33 5 48
O 7 1.9 6 20 2 25
O 5 1.9 8 20 3 77
O 7 2.0 3 45 1 -48
O 2 2.4 11 61 3 75
O 5 2.1 3 50 10 138
O 2 2.3 4 43 9 83
O 3 2.3 1 42 13 55
O 2 2.4 14 73 12 -65
O 8 2.0 2 31 4 -55
O 7 2.0 8 18 3 67 | Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O | Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O 5.37 5.51 8.24 90 90 90 | Pmn2_1
O (2a) [Fe]1O[Fe][Ca]1.[Ca]
Ca (2a) [O][Ca][O].[O].[O].[O].[O].[O]
Ca (2a) [O][Ca][O].[O].[O].[O].[O].[O]
O (4b) [Ca][Fe]1O[Fe][Ca]1
O (4b) [Ca][Fe]O[Fe][Ca]
Fe (4b) [O][Fe]([O])([O])([O])[O] | Ca4Fe4O10 | Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O 0 12 o - o 0 17 o - o 0 14 o o o 0 10 o o o 0 9 + - o 1 11 o o o 1 15 o o o 1 16 o o o 1 13 o o o 1 8 o o o 2 9 o o o 2 14 o o o 2 10 o o o 2 12 o o o 2 17 o o o 3 8 - o o 3 16 o o o 3 13 o o o 3 11 o + o 3 15 o + o 4 13 o o - 4 9 o o o 4 15 o + - 4 12 o o o 4 14 o + o 5 14 o... | 5.4 5.5 8.2
89 89 89
Ca
0.96 0.03 0.25
Ca
0.46 0.47 0.75
Ca
0.56 0.54 0.25
Ca
0.06 0.96 0.75
Fe
0.49 1.00 0.03
Fe
0.99 0.50 0.97
Fe
0.99 0.50 0.53
Fe
0.49 1.00 0.47
O
0.88 0.54 0.75
O
0.38 0.96 0.25
O
0.73 0.28 0.44
O
0.23 0.22 0.56
O
0.79 0.78 0.06
O
0.29 0.72 0.94
O
0.73 0.28 0.06
O
0.23 0.22 0.94
O
0.29 0.72 0.56
O
... | 1.604 | -0.805659 | -0.204133 | 0.003568 | 0.003568 | -0.037972 | -0.079512 | -0.100282 | -0.121053 | -0.162593 | -0.204133 |
mb-mp-gap-000511 | data_KFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 5.61
_cell_length_c 13.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeO3
_chemical_formula_sum 'K4 Fe4 O12'
_cell_volume 380.69
_... | data_KFeO3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 5.09
_cell_length_b 5.61
_cell_length_c 13.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural KFeO3
_chemical_formula_sum 'K4 Fe4 O12'
_cell_volume 380.69
_... | K
K 1 4.9
K 1 4.6 2 99
K 3 4.9 1 99 2 180
Fe 3 3.5 1 54 2 -28
Fe 5 3.3 2 64 1 78
Fe 1 3.5 3 54 4 28
Fe 7 3.3 4 64 3 -78
O 5 1.7 3 56 1 49
O 6 1.7 5 101 2 104
O 7 1.7 1 56 8 99
O 8 1.7 4 34 7 -162
O 7 1.7 11 111 1 -16
O 8 1.7 12 111 7 107
O 5 1.7 9 111 3 -16
O 6 1.7 10 111 2 36
O 5 1.8 6 25 9 70
O 5 1.8 17 101 9 -120
O ... | K K K K Fe Fe Fe Fe O O O O O O O O O O O O | K K K K Fe Fe Fe Fe O O O O O O O O O O O O 5.09 5.61 13.33 90 90 90 | Pnma
O (4c) [Fe]O[Fe]
Fe (4c) [O][Fe]([O])([O])[O]
K (4c) [O][K].[O].[O].[O].[O].[O].[O].[O]
O (8d) O=[Fe] | Fe4K4O12 | K K K K Fe Fe Fe Fe O O O O O O O O O O O O 0 16 o - o 0 16 o o o 0 14 o - o 0 14 + - o 0 10 o o o 0 8 o o o 0 8 + o o 0 12 o o o 0 6 o o o 1 13 o o - 1 17 o - o 1 17 o o o 1 9 - - o 1 9 o - o 1 11 o o - 1 7 o o - 1 15 - o o 1 15 o o o 2 12 - o o 2 12 o o o 2 10 - + o 2 10 o + o 2 8 o o o 2 18 o o o 2 18 o + o 2 14 o o... | 5.1 5.6 13.3
90 90 90
K
0.76 0.25 0.41
K
0.26 0.25 0.09
K
0.24 0.75 0.59
K
0.74 0.75 0.91
Fe
0.31 0.75 0.33
Fe
0.81 0.75 0.17
Fe
0.69 0.25 0.67
Fe
0.19 0.25 0.83
O
0.25 0.50 0.40
O
0.75 1.00 0.10
O
0.75 0.00 0.60
O
0.25 0.50 0.90
O
0.75 0.50 0.60
O
0.25 0.00 0.90
O
0.25 1.00 0.40
O
0.75 0.50 0.10
O
0.66 0.75 0.29
O
0.1... | 0.912 | -2.069327 | -0.602838 | -0.091641 | -0.091641 | -0.193881 | -0.29612 | -0.34724 | -0.398359 | -0.500599 | -0.602838 |
mb-mp-gap-000515 | data_CeMg14Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55
_cell_length_b 6.55
_cell_length_c 10.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg14Bi
_chemical_formula_sum 'Ce1 Mg14 Bi1'
_cell_volume ... | data_CeMg14Bi
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.55
_cell_length_b 6.55
_cell_length_c 10.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural CeMg14Bi
_chemical_formula_sum 'Ce1 Mg14 Bi1'
_cell_volume... | Ce
Mg 1 3.3
Mg 2 5.4 1 90
Mg 1 3.3 2 120 3 -91
Mg 4 5.4 3 46 1 -142
Mg 2 3.2 1 61 4 0
Mg 5 3.2 3 30 6 73
Mg 4 3.3 1 60 5 20
Mg 5 3.3 7 90 8 -110
Mg 2 3.3 6 61 8 35
Mg 9 3.3 3 30 7 90
Mg 8 3.3 4 60 5 -35
Mg 9 3.3 5 60 12 80
Mg 6 3.3 4 59 12 1
Mg 13 3.3 9 60 11 2
Bi 3 3.3 7 60 5 0 | Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi | Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 6.55 6.55 10.78 90 90 120 | P-6m2
Ce (1a) [Mg]1[Mg][Ce]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Bi (1b) [Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2i) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg]
Mg (3j) [Ce]1[Mg][Mg][Ce][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1
Mg (3k) [Mg]1[Mg][Mg]1.[Mg][Bi][... | BiCeMg14 | Ce Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 10 o o - 0 9 o o o 0 1 o o o 0 1 o - o 0 8 o o - 0 7 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 8 o + - 1 7 o + o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 15... | 6.6 6.6 10.8
90 90 120
Ce
0.17 0.33 0.12
Mg
0.18 0.84 0.12
Mg
0.16 0.83 0.62
Mg
0.66 0.32 0.12
Mg
0.67 0.34 0.62
Mg
0.66 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.67 0.37
Mg
0.33 0.67 0.88
Mg
0.83 0.17 0.37
Mg
0.83 0.17 0.88
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Bi
0.17 0.33 0.62 | 2.085 | -0.055632 | 0.073001 | 0.060078 | 0.060078 | 0.062663 | 0.065247 | 0.06654 | 0.067832 | 0.070417 | 0.073001 |
mb-mp-gap-000516 | data_CaCeMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74
_cell_length_b 7.42
_cell_length_c 5.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 123.4
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeMg6
_chemical_formula_sum 'Ca1 Ce1 Mg6'
_cell_volume 222... | data_CaCeMg6
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.34
_cell_length_b 7.42
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural CaCeMg6
_chemical_formula_sum 'Ca2 Ce2 Mg12'
_cell_volume 44... | Ca
Ce 1 3.7
Mg 1 3.3 2 122
Mg 1 3.3 2 56 3 0
Mg 3 3.3 1 63 4 113
Mg 4 3.3 2 61 1 -69
Mg 5 3.1 3 64 1 177
Mg 6 3.2 5 54 4 -55 | Ca Ce Mg Mg Mg Mg Mg Mg | Ca Ce Mg Mg Mg Mg Mg Mg 6.74 7.42 5.34 90 90 123 | Amm2
Ce (1a) [Ca][Mg][Mg][Ce@@]1([Mg])[Mg][Ca][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg]
Ca (1a) [Mg][Ce]([Mg][Mg][Ca][Mg][Mg][Ce]([Mg])[Mg])[Mg].[Mg].[Mg]
Mg (1b) [Ca]1[Mg][Ca][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg].[Mg]
Mg (1b) [Mg][Ce]1([Mg])[Mg][Ce]([Mg]1)([Mg])[Mg].[Mg][Mg][Mg][Mg][Mg]
Mg (2d) [Mg][Mg][Mg][Ce]([Mg][Ca][Mg])[... | CaCeMg6 | Ca Ce Mg Mg Mg Mg Mg Mg 0 6 - o - 0 6 - o o 0 3 - - o 0 3 o o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 1 7 - o - 1 7 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 6 o o - 2 6 o ... | 6.7 7.4 5.3
90 90 123
Ca
0.19 0.34 0.25
Ce
0.20 0.85 0.25
Mg
0.67 0.35 0.25
Mg
0.67 0.83 0.25
Mg
0.34 0.16 0.75
Mg
0.34 0.67 0.75
Mg
0.79 0.14 0.75
Mg
0.80 0.65 0.75 | 0.917 | -0.030649 | -0.599957 | 0.061961 | 0.061961 | -0.070423 | -0.202807 | -0.268998 | -0.33519 | -0.467574 | -0.599957 |
mb-mp-gap-000517 | data_YMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57
_cell_length_b 6.57
_cell_length_c 4.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.76
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg6Ga
_chemical_formula_sum 'Y1 Mg6 Ga1'
_cell_volume 186.5... | data_YMg6Ga
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.98
_cell_length_b 6.59
_cell_length_c 11.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural YMg6Ga
_chemical_formula_sum 'Y2 Mg12 Ga2'
_cell_volume 373.0... | Y
Mg 1 3.4
Mg 1 3.2 2 120
Mg 2 3.2 1 60 3 0
Mg 2 3.1 4 59 1 70
Mg 3 3.1 1 121 4 110
Mg 4 3.1 3 58 5 58
Ga 1 3.1 3 60 6 1 | Y Mg Mg Mg Mg Mg Mg Ga | Y Mg Mg Mg Mg Mg Mg Ga 6.57 6.57 4.98 90 90 119 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Ga].[Ga]
Ga (1a) [Mg]1[Y]2[Mg][Y]1[Ga]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1
Y (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Ga][Y]1([Ga])[Mg][Mg]1
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Y].[Y]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg... | GaMg6Y | Y Mg Mg Mg Mg Mg Mg Ga 0 5 - o - 0 5 - o o 0 3 - - o 0 3 o o o 0 4 o o - 0 4 o o o 0 1 o o o 0 1 o - o 0 2 - o o 0 2 o o o 0 7 o o - 0 7 o o o 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 7 o + - 1 7 o + o 1 4 o o - 1 4 o o o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o... | 6.6 6.6 5.0
90 90 119
Y
0.18 0.32 0.25
Mg
0.18 0.84 0.25
Mg
0.66 0.32 0.25
Mg
0.66 0.84 0.25
Mg
0.34 0.68 0.75
Mg
0.82 0.16 0.75
Mg
0.83 0.67 0.75
Ga
0.33 0.17 0.75 | 1.153 | -0.037868 | -0.463983 | 0.061417 | 0.061417 | -0.043663 | -0.148743 | -0.201283 | -0.253823 | -0.358903 | -0.463983 |
mb-mp-gap-000518 | data_CeMg6Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68
_cell_length_b 6.45
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg6Zn
_chemical_formula_sum 'Ce1 Mg6 Zn1'
_cell_volume 192... | data_CeMg6Zn
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.11
_cell_length_b 6.45
_cell_length_c 11.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural CeMg6Zn
_chemical_formula_sum 'Ce2 Mg12 Zn2'
_cell_volume 38... | Ce
Mg 1 5.6
Mg 2 3.2 1 31
Mg 2 3.2 3 89 1 -53
Mg 4 3.1 3 46 1 -44
Mg 2 3.2 4 64 3 125
Mg 3 3.2 2 60 6 -2
Zn 4 3.1 5 60 1 2 | Ce Mg Mg Mg Mg Mg Mg Zn | Ce Mg Mg Mg Mg Mg Mg Zn 6.68 6.45 5.11 90 90 118 | Amm2
Mg (1a) [Ce]1[Mg][Ce][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg].[Zn].[Zn]
Zn (1b) [Ce]1[Mg][Mg][Ce][Zn]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1
Ce (1b) [Mg]1[Mg][Mg][Mg]1.[Zn][Ce]1([Zn])[Mg][Mg][Mg]1.[Mg][Mg][Mg]
Mg (2d) [Zn][Ce]1[Mg][Ce]([Mg]1)[Zn].[Mg]... | CeMg6Zn | Ce Mg Mg Mg Mg Mg Mg Zn 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 7 o + o 0 7 o o o 0 4 o o - 0 4 o o o 0 3 o + - 0 3 o + o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 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 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o ... | 6.7 6.5 5.1
90 90 118
Ce
0.16 0.83 0.25
Mg
0.66 0.34 0.25
Mg
0.66 0.83 0.25
Mg
0.34 0.18 0.75
Mg
0.34 0.66 0.75
Mg
0.84 0.17 0.75
Mg
0.82 0.66 0.75
Zn
0.18 0.34 0.25 | 0.803 | -0.032902 | -0.66564 | 0.061791 | 0.061791 | -0.083695 | -0.229181 | -0.301925 | -0.374668 | -0.520154 | -0.66564 |
mb-mp-gap-000519 | data_CeMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73
_cell_length_b 6.73
_cell_length_c 4.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 123.73
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg6Cu
_chemical_formula_sum 'Ce1 Mg6 Cu1'
_cell_volume 18... | data_CeMg6Cu
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.94
_cell_length_b 6.34
_cell_length_c 11.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural CeMg6Cu
_chemical_formula_sum 'Ce2 Mg12 Cu2'
_cell_volume 37... | Ce
Mg 1 5.3
Mg 1 3.3 2 83
Mg 2 3.4 3 28 1 123
Mg 2 3.0 4 61 1 37
Mg 3 3.0 1 68 4 128
Mg 4 3.1 3 57 6 2
Cu 2 3.0 5 61 1 2 | Ce Mg Mg Mg Mg Mg Mg Cu | Ce Mg Mg Mg Mg Mg Mg Cu 6.73 6.73 4.94 90 90 123 | Amm2
Cu (1a) [Mg]1[Mg][Cu]2([Mg]1)[Mg][Mg][Mg]2.[Ce][Mg][Mg][Ce].[Mg].[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1
Ce (1b) [Mg]1[Cu]2[Mg][Cu]1[Ce]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1
Mg (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Ce].[Ce]
Mg (2d) [Ce]1[Mg][Ce][Cu]1.[Mg][Mg][M... | CeCuMg6 | Ce Mg Mg Mg Mg Mg Mg Cu 0 5 - o o 0 5 o o o 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 1 7 o o o 2 6 o o - 2 6 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 7 + o o 3 4 o o - 3 4 o ... | 6.7 6.7 4.9
90 90 123
Ce
0.31 0.19 0.75
Mg
0.18 0.81 0.25
Mg
0.69 0.32 0.25
Mg
0.68 0.82 0.25
Mg
0.32 0.67 0.75
Mg
0.83 0.18 0.75
Mg
0.84 0.66 0.75
Cu
0.15 0.35 0.25 | 0.684 | -0.041665 | -0.734203 | 0.061131 | 0.061131 | -0.097936 | -0.257003 | -0.336536 | -0.41607 | -0.575137 | -0.734203 |
mb-mp-gap-000520 | data_LaMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79
_cell_length_b 6.29
_cell_length_c 5.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 117.61
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Ga
_chemical_formula_sum 'La1 Mg6 Ga1'
_cell_volume 19... | data_LaMg6Ga
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.21
_cell_length_b 6.29
_cell_length_c 12.04
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural LaMg6Ga
_chemical_formula_sum 'La2 Mg12 Ga2'
_cell_volume 39... | La
Mg 1 3.4
Mg 2 3.2 1 63
Mg 2 3.2 1 60 3 109
Mg 3 3.2 4 46 1 87
Mg 2 3.2 4 60 3 124
Mg 6 3.2 3 32 2 172
Ga 5 3.1 1 59 3 70 | La Mg Mg Mg Mg Mg Mg Ga | La Mg Mg Mg Mg Mg Mg Ga 6.79 6.29 5.21 90 90 117 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[La]1[Mg][La]2([Mg]1)[Mg][Mg]2.[Mg][Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Ga].[Ga]
Ga (1b) [Mg]1=[Mg][La][Ga]=[La]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg].[Mg]
La (1b) [Mg][La]12([Mg])([Ga])([Ga])([Mg][Mg][Mg][Mg]2)[Mg][Mg][Mg][Mg]1
Mg (2d) [Mg][Mg][Mg][La]([Mg][La@... | GaLaMg6 | La Mg Mg Mg Mg Mg Mg Ga 0 5 - o - 0 5 - o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 1 - o o 0 1 o 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 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 7 + o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o ... | 6.8 6.3 5.2
90 90 117
La
0.14 0.32 0.25
Mg
0.65 0.32 0.25
Mg
0.65 0.83 0.25
Mg
0.34 0.16 0.75
Mg
0.34 0.68 0.75
Mg
0.82 0.16 0.75
Mg
0.86 0.68 0.75
Ga
0.19 0.85 0.25 | 1.098 | -0.031242 | -0.495672 | 0.061916 | 0.061916 | -0.049602 | -0.161119 | -0.216878 | -0.272637 | -0.384154 | -0.495672 |
mb-mp-gap-000521 | data_CeMg6Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65
_cell_length_b 6.65
_cell_length_c 4.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg6Ga
_chemical_formula_sum 'Ce1 Mg6 Ga1'
_cell_volume 188... | data_CeMg6Ga
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.97
_cell_length_b 6.56
_cell_length_c 11.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural CeMg6Ga
_chemical_formula_sum 'Ce2 Mg12 Ga2'
_cell_volume 37... | Ce
Mg 1 3.4
Mg 1 3.2 2 121
Mg 2 3.2 1 60 3 0
Mg 2 3.0 4 60 1 71
Mg 3 3.0 1 120 4 110
Mg 4 3.1 3 58 5 58
Ga 1 3.0 3 60 6 1 | Ce Mg Mg Mg Mg Mg Mg Ga | Ce Mg Mg Mg Mg Mg Mg Ga 6.65 6.65 4.97 90 90 120 | Amm2
Ce (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Ga][Ce][Ga].[Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Ce].[Ce]
Ga (1b) [Mg]1[Ce]2[Mg][Ce]1[Ga]2.[Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg].[Mg]
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Ga].[Ga]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][... | CeGaMg6 | Ce Mg Mg Mg Mg Mg Mg Ga 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 3 - - o 0 3 o o o 0 4 o o - 0 4 o o o 0 1 o o o 0 1 o - o 0 7 o o - 0 7 o o o 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + - 1 7 o + o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o - 2 7 o o o 2 6 o o - 2 6 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o ... | 6.7 6.7 5.0
90 90 120
Ce
0.18 0.32 0.25
Mg
0.18 0.83 0.25
Mg
0.67 0.32 0.25
Mg
0.66 0.84 0.25
Mg
0.34 0.68 0.75
Mg
0.82 0.16 0.75
Mg
0.83 0.67 0.75
Ga
0.33 0.17 0.75 | 1.094 | -0.038179 | -0.497976 | 0.061393 | 0.061393 | -0.050481 | -0.162355 | -0.218292 | -0.274229 | -0.386102 | -0.497976 |
mb-mp-gap-000531 | data_Mg4Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86
_cell_length_b 7.35
_cell_length_c 7.63
_cell_angle_alpha 116.8
_cell_angle_beta 67.37
_cell_angle_gamma 90.26
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg8 Si6'
_cell_volume 264.74
... | data_Mg4Si3
_symmetry_space_group_name_H-M P1
_cell_length_a 5.86
_cell_length_b 7.35
_cell_length_c 7.62
_cell_angle_alpha 116.6
_cell_angle_beta 112.53
_cell_angle_gamma 90.26
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg8 Si6'
_cell_volume 264.74
_c... | Mg
Mg 1 5.0
Mg 2 4.1 1 58
Mg 3 2.9 1 74 2 -95
Mg 2 3.1 3 49 1 58
Mg 5 3.3 1 66 2 102
Mg 1 3.0 2 36 6 72
Mg 2 2.9 7 67 4 56
Si 3 2.7 7 17 4 3
Si 4 2.8 3 61 9 138
Si 5 2.8 3 59 1 83
Si 5 2.7 2 56 6 -28
Si 8 2.7 4 44 9 -176
Si 1 2.7 4 36 9 -131 | Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si | Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si 5.86 7.35 7.63 116 67 90 | P1
Si (1a) [Mg][Mg][Mg][Si]12([Mg])([Mg])[Mg][Si]([Mg]1)[Mg]2.[Mg]
Si (1a) [Mg][Si]12([Mg])([Mg][Mg]1)[Mg][Si][Mg]2.[Mg].[Mg]
Si (1a) [Mg][Si]12([Mg])([Mg][Mg]1)[Mg][Si][Mg]2.[Mg].[Mg].[Mg]
Si (1a) [Mg][Si]123([Mg][Mg]1)[Mg][Si]([Mg]2)[Mg]3.[Mg].[Mg]
Mg (1a) [Mg][Si]1[Mg][Si][Mg]1.[Mg][Si]([Si][Mg])[Mg][Si].[Mg][Si]
Mg... | Mg8Si6 | Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si 0 9 o o - 0 9 + o - 0 3 o o - 0 7 o - - 0 13 o o o 0 8 o o o 0 6 o o o 0 2 + o - 0 1 + - - 0 12 o o - 1 4 o o o 1 12 - o o 1 11 o o o 1 7 - o o 1 7 o o o 1 13 - + + 1 8 o o o 1 6 o o o 1 5 o o + 1 10 o + + 1 9 o + o 2 10 o o o 2 11 o - o 2 4 o o o 2 3 - o o 2 3 o o o 2 12 - o o... | 5.9 7.4 7.6
116 67 90
Mg
0.92 0.43 0.09
Mg
0.30 0.97 0.83
Mg
0.40 0.34 0.64
Mg
0.88 0.36 0.67
Mg
0.25 0.59 0.44
Mg
0.43 0.73 0.06
Mg
0.75 0.89 0.41
Mg
0.79 0.98 0.86
Si
0.69 0.60 0.55
Si
0.47 0.33 0.99
Si
0.30 0.16 0.25
Si
0.20 0.99 0.51
Si
0.99 0.72 0.95
Si
0.88 0.16 0.25 | 1.700272 | -0.132582 | -0.148665 | 0.054281 | 0.054281 | 0.013691 | -0.026898 | -0.047192 | -0.067487 | -0.108076 | -0.148665 |
mb-mp-gap-000533 | data_U5As3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03
_cell_length_b 17.95
_cell_length_c 8.62
_cell_angle_alpha 28.27
_cell_angle_beta 65.93
_cell_angle_gamma 78.7
_symmetry_Int_Tables_number 1
_chemical_formula_structural U5As3Se2
_chemical_formula_sum 'U10 As6 Se4'
_cell_volume ... | data_U5As3Se2
_symmetry_space_group_name_H-M I4/m
_cell_length_a 11.13
_cell_length_b 11.13
_cell_length_c 7.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 87
_chemical_formula_structural U5As3Se2
_chemical_formula_sum 'U20 As12 Se8'
_cell_volume ... | U
U 1 3.5
U 2 10.6 1 180
U 2 3.5 3 0 1 115
U 4 3.5 3 0 2 172
U 1 3.5 2 90 4 180
U 2 3.5 6 45 4 0
U 7 3.5 4 45 5 0
U 8 3.5 5 45 4 -180
U 3 3.5 9 45 5 180
As 1 3.0 2 55 7 135
As 7 3.0 2 55 8 45
As 4 3.0 2 55 12 -180
As 4 3.0 5 55 13 0
As 2 3.0 7 55 1 -45
As 4 3.0 5 55 8 -45
Se 2 3.0 1 55 15 90
Se 7 3.0 2 55 6 -45
Se 7 3.... | U U U U U U U U U U As As As As As As Se Se Se Se | U U U U U U U U U U As As As As As As Se Se Se Se 7.03 17.95 8.62 28 65 78 | I4/m
As (1a) [Se]1[U@]23[U]451[As]1[U@@]64[Se][U]472[As]2[U]8951[U]13([As]4[U]371[U]629[Se]3)[Se]8
As (1b) [As]12[U]3456[U@@]72[U]281[U]19%105[As]4[U]45%116[U]6([As]37)([As]2[U]2386[As]9[U]%1052[As]%113)[As]14
U (2d) [U][As]1[U]2345[Se][U@]61[As]5[U][Se][U@@]([Se]2)([As]3[U])[As]4[U][Se]6
Se (4h) [Se]1[U]2345[U]6781[As... | As6Se4U10 | U U U U U U U U U U As As As As As As Se Se Se Se 0 13 o - + 0 10 o o o 0 4 o - + 0 11 o o - 0 5 - o o 0 5 o o o 0 16 o o o 0 1 o o o 0 9 o - o 0 17 o o o 0 15 o - + 0 18 o o - 0 7 o o - 0 14 o o o 1 10 o o o 1 2 o - + 1 18 - o o 1 16 o o o 1 6 - o o 1 6 o o o 1 12 o o o 1 3 o o o 1 17 o o o 1 11 o o o 1 14 o o o 1 8 o... | 7.0 17.9 8.6
28 65 78
U
0.45 0.10 0.50
U
0.35 0.30 0.50
U
0.05 0.90 0.50
U
0.25 0.50 0.50
U
0.15 0.70 0.50
U
0.95 0.10 0.50
U
0.85 0.30 0.50
U
0.75 0.50 0.50
U
0.65 0.70 0.50
U
0.55 0.90 0.50
As
0.00 0.00 1.00
As
0.40 0.20 1.00
As
0.20 0.60 0.00
As
0.10 0.80 0.00
As
0.80 0.40 0.00
As
0.60 0.80 0.00
Se
0.30 0.40 0.00
Se... | 3.238 | -0.088399 | 0.737318 | 0.057609 | 0.057609 | 0.193551 | 0.329493 | 0.397464 | 0.465434 | 0.601376 | 0.737318 |
mb-mp-gap-000535 | data_Sn2P3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71
_cell_length_b 7.71
_cell_length_c 10.19
_cell_angle_alpha 68.74
_cell_angle_beta 111.26
_cell_angle_gamma 93.54
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2P3O10
_chemical_formula_sum 'Sn4 P6 O20'
_cell_volume ... | data_Sn2P3O10
_symmetry_space_group_name_H-M C2/c
_cell_length_a 11.23
_cell_length_b 10.56
_cell_length_c 10.19
_cell_angle_alpha 90.0
_cell_angle_beta 119.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Sn2P3O10
_chemical_formula_sum 'Sn8 P12 O40'
_cell_volume... | Sn
Sn 1 5.1
Sn 2 3.2 1 88
Sn 3 5.1 2 88 1 -180
P 1 2.8 2 71 3 -97
P 5 3.0 2 75 1 -145
P 3 2.8 6 23 2 -135
P 2 2.8 3 85 4 -79
P 8 3.0 3 92 4 -56
P 4 2.8 9 23 8 -166
O 1 2.1 5 94 2 106
O 6 1.6 5 25 7 76
O 5 1.6 1 50 12 -87
O 2 2.1 13 70 8 -82
O 2 2.1 14 86 8 -121
O 6 1.6 7 25 12 100
O 1 2.1 11 86 13 88
O 5 1.5 1 56 13 17... | Sn Sn Sn Sn P P P P P P O O O O O O O O O O O O O O O O O O O O | Sn Sn Sn Sn P P P P P P O O O O O O O O O O O O O O O O O O O O 7.71 7.71 10.19 68 111 93 | C2/c
P (2e) [O]P(=O)([O])[O]
O (4f) O=[P]
O (4f) O=[P]
O (4f) O=[P]
P (4f) [O]P(=O)([O])[O]
Sn (4f) [O][Sn]([O])([O])[O]
O (4f) [P]O[P]
O (4f) [P]O[Sn] | O20P6Sn4 | Sn Sn Sn Sn P P P P P P O O O O O O O O O O O O O O O O O O O O 0 12 o o o 0 17 o o o 0 10 o o o 0 16 o o o 1 14 o o o 1 13 o o o 1 19 o o o 1 21 o o o 2 18 o o o 2 20 o o o 2 26 o o o 2 25 o o o 3 23 o o o 3 29 o o o 3 22 o o o 3 27 o o o 4 25 - o o 4 11 o o o 4 12 o o o 4 17 o o o 5 26 - o o 5 10 o - o 5 15 o o o 5 1... | 7.7 7.7 10.2
68 111 93
Sn
0.35 0.68 0.91
Sn
0.32 0.65 0.41
Sn
0.68 0.35 0.59
Sn
0.65 0.32 0.09
P
0.09 0.43 0.83
P
0.10 0.10 0.75
P
0.43 0.09 0.67
P
0.57 0.91 0.33
P
0.90 0.90 0.25
P
0.91 0.57 0.17
O
0.15 0.89 0.85
O
0.16 0.21 0.86
O
0.19 0.57 0.74
O
0.11 0.85 0.35
O
0.12 0.56 0.24
O
0.21 0.16 0.64
O
0.44 0.88 0.74
O
0.... | 5.298 | -5.568913 | 1.924214 | -0.355313 | -0.355313 | 0.100592 | 0.556498 | 0.78445 | 1.012403 | 1.468309 | 1.924214 |
mb-mp-gap-000537 | data_Ti2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84
_cell_length_b 7.1
_cell_length_c 6.62
_cell_angle_alpha 104.37
_cell_angle_beta 58.93
_cell_angle_gamma 118.76
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CuS4
_chemical_formula_sum 'Ti4 Cu2 S8'
_cell_volume 2... | data_Ti2CuS4
_symmetry_space_group_name_H-M Fdd2
_cell_length_a 11.35
_cell_length_b 12.46
_cell_length_c 6.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 43
_chemical_formula_structural Ti2CuS4
_chemical_formula_sum 'Ti16 Cu8 S32'
_cell_volume 9... | Ti
Ti 1 4.5
Ti 2 6.6 1 104
Ti 3 4.5 2 111 1 29
Cu 2 3.4 1 65 3 -1
Cu 4 4.5 5 48 1 -3
S 2 2.4 1 24 5 -158
S 5 2.4 1 27 7 158
S 2 2.4 5 47 7 -91
S 6 2.5 5 26 8 150
S 3 2.4 5 26 9 29
S 4 2.4 3 24 10 -58
S 3 2.4 11 90 12 93
S 4 2.4 12 89 13 45 | Ti Ti Ti Ti Cu Cu S S S S S S S S | Ti Ti Ti Ti Cu Cu S S S S S S S S 6.84 7.1 6.62 104 58 118 | Fdd2
Cu (2a) [S][Cu]([S])([S])([S])([S])[S]
Ti (4b) [S][Ti]([S])([S])([S])([S])[S]
S (4b) [S][Ti]1[Cu][S]231[Ti][Ti]3[Cu]2
S (4b) [Ti]S1([Ti])[Cu][Ti]1 | Cu2S8Ti4 | Ti Ti Ti Ti Cu Cu S S S S S S S S 0 9 - o o 0 12 - o - 0 6 o o o 0 4 o o - 0 13 - o - 0 7 o o o 0 10 o o - 1 6 o o o 1 12 - o o 1 13 - + o 1 8 o o o 1 9 o + o 1 5 o + o 1 11 o + o 2 7 o o + 2 10 o o o 2 8 o o + 2 4 o o + 2 11 o o o 2 9 o o + 2 12 o o o 3 8 o - o 3 5 o o + 3 10 o - o 3 11 o o o 3 6 + - o 3 7 + o o 3 13 ... | 6.8 7.1 6.6
104 58 118
Ti
0.00 0.51 0.01
Ti
0.24 0.99 0.51
Ti
0.50 0.49 0.99
Ti
0.76 0.01 0.49
Cu
0.24 0.50 0.50
Cu
0.49 0.00 0.00
S
0.04 0.83 0.26
S
0.05 0.33 0.24
S
0.54 0.84 0.25
S
0.55 0.34 0.25
S
0.46 0.66 0.75
S
0.47 0.17 0.74
S
0.96 0.67 0.76
S
0.96 0.16 0.75 | 2.27 | -0.266789 | 0.179592 | 0.044169 | 0.044169 | 0.071253 | 0.098338 | 0.11188 | 0.125422 | 0.152507 | 0.179592 |
mb-mp-gap-000538 | data_Sm3(MnSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57
_cell_length_b 7.38
_cell_length_c 8.66
_cell_angle_alpha 115.23
_cell_angle_beta 105.31
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(MnSn)4
_chemical_formula_sum 'Sm3 Mn4 Sn4'
_cell_vol... | data_Sm3(MnSn)4
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.57
_cell_length_b 7.38
_cell_length_c 14.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural Sm3(MnSn)4
_chemical_formula_sum 'Sm6 Mn8 Sn8'
_cell_volume... | Sm
Sm 1 6.0
Sm 1 4.2 2 65
Mn 2 3.3 3 31 1 -55
Mn 4 2.8 2 65 1 44
Mn 3 3.3 4 96 2 -37
Mn 6 2.8 3 65 2 25
Sn 6 2.7 7 60 4 29
Sn 5 2.7 4 60 7 -29
Sn 5 2.7 1 56 4 131
Sn 4 2.7 1 56 3 72 | Sm Sm Sm Mn Mn Mn Mn Sn Sn Sn Sn | Sm Sm Sm Mn Mn Mn Mn Sn Sn Sn Sn 4.57 7.38 8.66 115 105 90 | Immm
Sm (1d) [Sn][Sm]([Sn])([Sn])([Sn])([Sn])[Sn]
Sn (2h) [Sm]12[Sm]345[Sm@@]61[Mn]175[Sn@]54[Mn]423[Sm@@]21[Sm@@]14[Sn@@]65[Sm@@]721
Sm (2i) [Mn]1[Sn]2[Sn]3[Sm@@]42[Sn@]25[Sn@]64[Sm@]42[Mn@@]27[Sn@]1([Mn]3)[Mn@@]42[Sn@]7([Mn]5)[Mn]6
Sn (2j) [Sm][Mn@]12[Mn]3[Sm@@]41[Mn][Sm@]1([Mn]4)[Mn]4[Sn@]23[Mn]14
Mn (4l) [Sn]12[Sm]... | Mn4Sm3Sn4 | Sm Sm Sm Mn Mn Mn Mn Sn Sn Sn Sn 0 7 - o - 0 5 - o - 0 5 o o - 0 10 - o o 0 10 o o o 0 3 - o o 0 3 o o o 0 9 - o o 0 9 o o o 0 6 - o - 0 6 o o - 0 4 - o o 0 4 o o o 0 8 o o o 1 8 o o o 1 8 + o o 1 4 o o o 1 3 o o o 1 9 o o + 1 9 + o + 1 6 o o o 1 6 + o o 1 7 o + o 1 7 o o o 1 5 o + o 1 5 + + o 1 10 o + + 1 10 + + + 1 2... | 4.6 7.4 8.7
115 105 90
Sm
0.00 0.50 0.00
Sm
0.87 0.87 0.75
Sm
0.13 0.13 0.25
Mn
0.67 0.49 0.35
Mn
0.67 0.86 0.35
Mn
0.33 0.14 0.65
Mn
0.33 0.51 0.65
Sn
0.78 0.28 0.57
Sn
0.22 0.72 0.43
Sn
0.50 0.80 0.00
Sn
0.50 0.20 0.00 | 2.344 | -0.092559 | 0.222228 | 0.057296 | 0.057296 | 0.090282 | 0.123269 | 0.139762 | 0.156255 | 0.189241 | 0.222228 |
mb-mp-gap-000540 | data_Cu2ClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.36
_cell_length_c 5.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 89.31
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2ClO3
_chemical_formula_sum 'Cu4 Cl2 O6'
_cell_volume 169.... | data_Cu2ClO3
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 5.33
_cell_length_b 5.93
_cell_length_c 5.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.69
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural Cu2ClO3
_chemical_formula_sum 'Cu4 Cl2 O6'
_cell_volume 16... | Cu
Cu 1 3.0
Cu 1 3.1 2 61
Cu 3 6.0 1 78 2 117
Cl 3 2.4 1 58 2 70
Cl 4 2.4 5 70 3 0
O 6 3.2 4 81 5 68
O 1 1.8 5 87 3 99
O 4 1.9 5 24 6 153
O 6 3.0 8 49 3 -96
O 3 1.9 10 22 6 36
O 9 2.8 5 62 7 63 | Cu Cu Cu Cu Cl Cl O O O O O O | Cu Cu Cu Cu Cl Cl O O O O O O 5.33 5.36 5.93 90 90 89 | P2_1/m
Cu (2a) [O][Cu]([O])([O])[O]
O (2e) [Cu][Cu]O[Cu]
Cu (2e) [O][Cu](Cl)([O])([O])([O])[O]
Cl (2e) [O][Cu]1[Cu]([Cu]1([O])([O])Cl)[O].[O].[O].[O]
O (4f) [Cu]O[Cu].[Cu] | Cl2Cu4O6 | Cu Cu Cu Cu Cl Cl O O O O O O 0 6 - - o 0 10 - o o 0 8 o - o 0 7 o o o 0 4 o o o 0 5 - - o 1 6 - - o 1 9 - o - 1 11 o - o 1 7 o o - 1 4 o o o 1 5 - - - 2 11 o - o 2 8 o - o 2 6 o - o 2 9 o o - 2 10 o o o 2 4 o o o 3 8 o o o 3 11 o o + 3 7 o + o 3 10 o + o 3 9 o + o 3 5 o o o 4 7 o o - 4 7 o o o 4 6 - - o 4 6 - o o 4 9 ... | 5.3 5.4 5.9
90 90 89
Cu
0.00 0.00 0.50
Cu
0.00 0.00 0.00
Cu
0.50 0.01 0.25
Cu
0.50 0.99 0.75
Cl
0.21 0.37 0.25
Cl
0.79 0.63 0.75
O
0.89 0.83 0.25
O
0.11 0.17 0.75
O
0.32 0.86 0.49
O
0.68 0.14 0.99
O
0.68 0.14 0.51
O
0.32 0.86 0.01 | 0.834 | -0.552004 | -0.647779 | 0.02268 | 0.02268 | -0.111412 | -0.245504 | -0.31255 | -0.379595 | -0.513687 | -0.647779 |
mb-mp-gap-000542 | data_Zn4Si2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19
_cell_length_b 7.36
_cell_length_c 7.36
_cell_angle_alpha 69.61
_cell_angle_beta 69.35
_cell_angle_gamma 69.35
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4Si2O9
_chemical_formula_sum 'Zn4 Si2 O9'
_cell_volume ... | data_Zn4Si2O9
_symmetry_space_group_name_H-M Imm2
_cell_length_a 8.4
_cell_length_b 10.91
_cell_length_c 5.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural Zn4Si2O9
_chemical_formula_sum 'Zn8 Si4 O18'
_cell_volume 47... | Zn
Zn 1 8.0
Zn 1 4.9 2 52
Zn 2 4.9 1 52 3 -180
Si 4 3.3 2 41 1 122
Si 3 3.3 1 41 2 -125
O 5 1.6 2 29 4 121
O 6 1.6 1 29 3 121
O 5 1.6 4 29 7 -94
O 6 1.6 3 29 8 -94
O 5 1.6 7 110 9 -123
O 6 1.6 8 110 10 -123
O 4 1.9 9 113 5 77
O 2 1.9 7 113 13 -21
O 6 1.6 10 106 8 -115 | Zn Zn Zn Zn Si Si O O O O O O O O O | Zn Zn Zn Zn Si Si O O O O O O O O O 5.19 7.36 7.36 69 69 69 | Imm2
O (1a) [Si]O[Si]
O (2c) [Zn]O[Zn]
Si (2d) [O][Si]([O])([O])[O]
O (2d) [Si]O[Zn].[Zn]
Zn (4e) [O][Zn]([O])([O])[O]
O (4e) [Si]O[Zn].[Zn] | O9Si2Zn4 | Zn Zn Zn Zn Si Si O O O O O O O O O 0 7 o o o 0 10 - o - 0 12 - o o 0 6 o o - 1 11 o o + 1 6 o o o 1 13 o o o 1 7 + o + 2 9 o o o 2 10 - - o 2 13 - o o 2 8 o - o 3 11 o + o 3 8 o o o 3 12 o o o 3 9 + + o 4 6 o o o 4 8 o o o 4 14 o + + 4 10 o o o 5 9 o o o 5 7 o o o 5 14 o o o 5 11 o o o | 5.2 7.4 7.4
69 69 69
Zn
0.15 0.63 0.05
Zn
0.84 0.37 0.95
Zn
0.15 0.05 0.63
Zn
0.84 0.95 0.37
Si
0.63 0.85 0.85
Si
0.34 0.15 0.15
O
0.56 0.63 0.96
O
0.15 0.37 0.04
O
0.56 0.96 0.63
O
0.15 0.04 0.37
O
0.96 0.83 0.83
O
0.63 0.17 0.17
O
0.95 0.70 0.30
O
0.95 0.30 0.70
O
0.40 0.00 0.00 | 1.306757 | -2.184497 | -0.375393 | -0.100319 | -0.100319 | -0.155334 | -0.210349 | -0.237856 | -0.265364 | -0.320378 | -0.375393 |
mb-mp-gap-000543 | data_Fe2Si2SbO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25
_cell_length_b 5.25
_cell_length_c 8.06
_cell_angle_alpha 96.18
_cell_angle_beta 96.18
_cell_angle_gamma 119.18
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2Si2SbO9
_chemical_formula_sum 'Fe2 Si2 Sb1 O9'
_cell_... | data_Fe2Si2SbO9
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.31
_cell_length_b 9.05
_cell_length_c 8.06
_cell_angle_alpha 90.0
_cell_angle_beta 102.27
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Fe2Si2SbO9
_chemical_formula_sum 'Fe4 Si4 Sb2 O18'
_cell_volu... | Fe
Fe 1 2.9
Si 1 3.3 2 91
Si 3 3.1 2 47 1 -180
Sb 3 4.4 4 69 1 108
O 5 2.0 4 77 3 -141
O 5 2.0 6 104 3 -81
O 7 3.1 6 59 5 -134
O 3 1.6 1 32 4 101
O 4 1.6 2 32 9 -86
O 2 1.9 1 39 10 86
O 4 1.6 10 110 11 67
O 3 1.6 9 110 11 -67
O 4 1.6 3 19 12 -65 | Fe Fe Si Si Sb O O O O O O O O O | Fe Fe Si Si Sb O O O O O O O O O 5.25 5.25 8.06 96 96 119 | Cm
O (1a) [Fe]O[Fe]
O (1a) [Fe]O[Sb].[Fe]
Sb (1a) [O][Sb]([O])[O]
O (1a) [Si]O[Si]
O (2b) [Fe]O[Sb].[Fe]
Fe (2b) [O][Fe]([O])([O])([O])([O])[O]
Si (2b) [O][Si]([O])([O])[O]
O (2b) [Si]O[Fe].[Fe]
O (2b) [Si]O[Si] | Fe2O9SbSi2 | Fe Fe Si Si Sb O O O O O O O O O 0 6 o o + 0 10 o o o 0 7 o o + 0 9 o - o 0 8 o o o 0 5 + o + 1 8 - o o 1 5 o o + 1 6 o + + 1 10 o o o 1 9 o o o 1 7 o o + 2 12 o o o 2 13 o o o 2 11 + o o 2 8 o o o 3 11 o o o 3 12 o + o 3 13 o o o 3 9 o o o 4 7 - - o 4 5 o o o 4 6 o o o | 5.2 5.2 8.1
96 96 119
Fe
0.65 0.33 0.99
Fe
0.33 0.65 0.99
Si
0.87 0.53 0.64
Si
0.53 0.87 0.64
Sb
0.08 0.08 0.24
O
0.03 0.38 0.13
O
0.38 0.03 0.13
O
0.70 0.70 0.14
O
0.95 0.58 0.85
O
0.58 0.95 0.85
O
0.34 0.34 0.86
O
0.18 0.68 0.56
O
0.68 0.18 0.56
O
0.68 0.68 0.57 | 1.285757 | -1.885148 | -0.387493 | -0.077764 | -0.077764 | -0.13971 | -0.201656 | -0.232629 | -0.263602 | -0.325547 | -0.387493 |
mb-mp-gap-000545 | data_FeSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26
_cell_length_b 5.26
_cell_length_c 7.44
_cell_angle_alpha 110.27
_cell_angle_beta 110.27
_cell_angle_gamma 98.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSO5
_chemical_formula_sum 'Fe2 S2 O10'
_cell_volume 172.... | data_FeSO5
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.88
_cell_length_b 7.97
_cell_length_c 6.95
_cell_angle_alpha 90.0
_cell_angle_beta 114.96
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural FeSO5
_chemical_formula_sum 'Fe4 S4 O20'
_cell_volume 345.62
... | Fe
Fe 1 5.5
S 1 3.4 2 74
S 2 5.1 1 64 3 135
O 2 1.8 4 52 1 63
O 1 1.8 3 102 5 74
O 5 3.0 2 106 3 -63
O 1 2.0 6 90 5 28
O 6 3.0 1 94 8 -74
O 5 2.7 6 39 8 180
O 3 1.5 1 21 6 26
O 3 1.5 11 109 7 20
O 4 1.5 5 11 10 3
O 4 1.5 13 109 9 -20 | Fe Fe S S O O O O O O O O O O | Fe Fe S S O O O O O O O O O O 5.26 5.26 7.44 110 110 98 | 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] | Fe2O10S2 | Fe Fe S S O O O O O O O O O O 0 4 - o o 0 12 - o o 0 9 - o o 0 7 o o o 0 10 o o o 0 5 o o o 1 5 o - - 1 11 o - o 1 8 o o - 1 6 o - o 1 13 o o - 1 4 o o o 2 6 - o o 2 11 o o o 2 10 o o o 2 7 o + o 3 9 o - o 3 12 o o o 3 13 o o o 3 8 + o o | 5.3 5.3 7.4
110 110 98
Fe
0.00 0.50 0.50
Fe
0.50 0.00 0.00
S
0.09 0.91 0.25
S
0.91 0.09 0.75
O
0.67 0.33 0.25
O
0.33 0.67 0.75
O
0.77 0.81 0.12
O
0.19 0.23 0.38
O
0.23 0.19 0.88
O
0.81 0.77 0.62
O
0.17 0.77 0.39
O
0.23 0.83 0.11
O
0.83 0.23 0.61
O
0.77 0.17 0.89 | 1.174 | -2.723298 | -0.451883 | -0.140914 | -0.140914 | -0.203108 | -0.265302 | -0.296399 | -0.327496 | -0.389689 | -0.451883 |
mb-mp-gap-000546 | data_Pu6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69
_cell_length_b 7.74
_cell_length_c 7.74
_cell_angle_alpha 82.25
_cell_angle_beta 68.45
_cell_angle_gamma 68.45
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu6Fe
_chemical_formula_sum 'Pu12 Fe2'
_cell_volume 294.81
_... | data_Pu6Fe
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 10.18
_cell_length_b 10.18
_cell_length_c 5.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 140
_chemical_formula_structural Pu6Fe
_chemical_formula_sum 'Pu24 Fe4'
_cell_volume 589.62... | Pu
Pu 1 2.8
Pu 2 3.5 1 66
Pu 1 3.5 2 66 3 180
Pu 1 2.7 3 65 2 -100
Pu 2 2.7 4 65 1 100
Pu 5 3.4 1 67 4 51
Pu 6 3.4 2 67 3 -51
Pu 4 2.7 7 45 1 89
Pu 3 2.7 8 45 2 -89
Pu 1 2.7 6 45 9 57
Pu 2 2.7 5 45 10 -57
Fe 10 2.8 3 108 12 98
Fe 10 2.8 12 53 13 -35 | Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Fe Fe | Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Fe Fe 5.69 7.74 7.74 82 68 68 | I4/mcm
Fe (2a) [Fe@@]123[Pu]4567[Pu]892[Pu]2%10%111[Pu]1%1234[Pu]346[Pu]6%1358[Fe]5721[Pu]1%10%123[Pu]9%1165[Fe@@]4%131
Pu (4h) [Pu]12345[Pu@@]67[Pu]894[Pu@]42[Pu]2%103[Pu@]31[Pu]1%117[Pu]7582[Pu]259[Pu@@]61[Pu]1675[Pu@@]3%11[Pu@]%106[Pu@@]421
Pu (8k) [Pu]12[Pu@]34[Pu@]56[Pu@]72[Pu@]28[Pu@]91[Fe@]1%10[Fe@]%113[Pu]345[P... | Fe2Pu12 | Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Pu Fe Fe 0 2 o o o 0 2 + o o 0 9 o o + 0 6 - o o 0 6 o o o 0 3 - o o 0 3 o o o 0 7 o o + 0 8 - o o 0 8 o o o 0 4 o o o 0 10 o o o 0 1 o o o 1 9 o o o 1 9 + o o 1 11 o o o 1 2 o o o 1 2 + o o 1 7 o o o 1 7 + o o 1 5 o o o 1 3 - o o 1 3 o o o 1 6 o o - 1 8 o o - 2 11 - o o 2 11 o o o 2 10... | 5.7 7.7 7.7
82 68 68
Pu
0.40 0.50 0.70
Pu
0.60 0.50 0.30
Pu
0.10 0.30 0.50
Pu
0.90 0.70 0.50
Pu
0.59 0.13 0.69
Pu
0.41 0.87 0.31
Pu
0.91 0.31 0.87
Pu
0.09 0.69 0.13
Pu
0.72 0.69 0.87
Pu
0.28 0.31 0.13
Pu
0.22 0.87 0.69
Pu
0.78 0.13 0.31
Fe
0.25 0.00 0.00
Fe
0.75 0.00 0.00 | 0.218 | -0.146825 | -1.002695 | 0.053207 | 0.053207 | -0.157973 | -0.369154 | -0.474744 | -0.580334 | -0.791515 | -1.002695 |
mb-mp-gap-000548 | data_KSe2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21
_cell_length_b 7.37
_cell_length_c 8.91
_cell_angle_alpha 90.0
_cell_angle_beta 124.61
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSe2O
_chemical_formula_sum 'K4 Se8 O4'
_cell_volume 443.83
_... | data_KSe2O
_symmetry_space_group_name_H-M Pc
_cell_length_a 7.98
_cell_length_b 7.37
_cell_length_c 8.91
_cell_angle_alpha 90.0
_cell_angle_beta 122.11
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural KSe2O
_chemical_formula_sum 'K4 Se8 O4'
_cell_volume 443.83
_cel... | K
K 1 7.2
K 2 4.6 1 85
K 3 4.6 1 27 2 102
Se 1 3.9 4 78 2 -63
Se 4 3.6 1 50 2 -21
Se 4 3.8 5 60 2 67
Se 3 3.8 4 54 6 -84
Se 6 3.2 8 48 3 58
Se 6 2.3 5 38 2 14
Se 8 3.4 3 63 9 107
Se 7 3.4 3 21 4 136
O 6 1.7 1 47 4 42
O 5 1.7 10 95 7 17
O 7 1.7 4 48 12 -122
O 8 1.7 4 43 3 45 | K K K K Se Se Se Se Se Se Se Se O O O O | K K K K Se Se Se Se Se Se Se Se O O O O 8.21 7.37 8.91 90 124 90 | Pc
K (2a) [O][K].[O].[O].[Se].[Se].[Se].[Se]
K (2a) [O][K].[Se][Se].[O].[O].[Se].[Se].[Se]
O (2a) [O][Se]
O (2a) [O][Se]
Se (2a) [O][Se][Se]
Se (2a) [O][Se][Se]
Se (2a) [Se][Se]
Se (2a) [Se][Se].[Se] | K4O4Se8 | K K K K Se Se Se Se Se Se Se Se O O O O 0 7 - o o 0 11 - - o 0 5 o o o 0 15 - o o 0 13 o - o 0 12 o o o 0 8 o o + 1 4 o o - 1 14 - o - 1 6 - o - 1 10 - + o 1 13 o o - 1 9 o o o 1 12 o + o 2 13 o o - 2 15 o o o 2 14 o o - 2 11 o o o 3 12 o o o 3 15 o o o 3 10 o o + 3 14 o o o 4 13 o o o 4 8 o o + 5 12 o o o 5 9 o o o 6 ... | 8.2 7.4 8.9
90 124 90
K
0.14 0.12 0.67
K
0.14 0.88 0.17
K
0.63 0.58 0.17
K
0.63 0.42 0.67
Se
0.11 0.59 0.83
Se
0.11 0.41 0.33
Se
0.62 0.90 0.82
Se
0.62 0.10 0.32
Se
0.17 0.34 0.01
Se
0.17 0.66 0.51
Se
0.75 0.14 0.03
Se
0.75 0.86 0.53
O
0.27 0.24 0.47
O
0.27 0.76 0.97
O
0.75 0.71 0.94
O
0.75 0.29 0.44 | 2.708 | -1.241624 | 0.431951 | -0.029279 | -0.029279 | 0.062967 | 0.155213 | 0.201336 | 0.247459 | 0.339705 | 0.431951 |
mb-mp-gap-000591 | data_Tl2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41
_cell_length_b 9.41
_cell_length_c 9.41
_cell_angle_alpha 28.21
_cell_angle_beta 28.21
_cell_angle_gamma 28.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2Cl3
_chemical_formula_sum 'Tl2 Cl3'
_cell_volume 164.29
... | data_Tl2Cl3
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.58
_cell_length_b 4.58
_cell_length_c 27.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural Tl2Cl3
_chemical_formula_sum 'Tl6 Cl9'
_cell_volume 492.87
... | Tl
Tl 1 5.3
Cl 2 10.9 1 180
Cl 2 4.9 3 0 1 -90
Cl 1 4.9 2 180 4 -90 | Tl Tl Cl Cl Cl | Tl Tl Cl Cl Cl 9.41 9.41 9.41 28 28 28 | R-3m
Cl (1a) [Cl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]
Tl (2c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]
Cl (2c) [Cl].[Cl].[Cl].[Cl].[Tl].[Tl].[Tl] | Cl3Tl2 | Tl Tl Cl Cl Cl 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o + 1 2 o + o 1 2 + o o 1 4 - o o 1 4 o - o 1 4 o o - | 9.4 9.4 9.4
28 28 28
Tl
0.60 0.60 0.60
Tl
0.40 0.40 0.40
Cl
0.00 0.00 0.00
Cl
0.22 0.22 0.22
Cl
0.78 0.78 0.78 | 2.041 | -0.00128 | 0.04765 | 0.064173 | 0.064173 | 0.060869 | 0.057564 | 0.055912 | 0.054259 | 0.050955 | 0.04765 |
mb-mp-gap-000594 | data_Na2Cu(ICl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55
_cell_length_b 7.55
_cell_length_c 6.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Cu(ICl)2
_chemical_formula_sum 'Na4 Cu2 I4 Cl4'
_cell_vo... | data_Na2Cu(ICl)2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 5.34
_cell_length_b 5.34
_cell_length_c 6.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Na2Cu(ICl)2
_chemical_formula_sum 'Na2 Cu1 I2 Cl2'
_cell... | Na
Na 1 3.8
Na 1 3.8 2 90
Na 3 3.8 2 45 1 -180
Cu 1 4.3 2 116 3 -119
Cu 1 4.3 2 64 3 -61
I 5 2.7 6 0 1 0
I 6 2.7 2 52 7 90
I 6 2.7 3 52 7 -90
I 6 2.7 4 52 9 -90
Cl 1 2.7 5 52 7 -180
Cl 2 2.7 1 45 11 0
Cl 3 2.7 1 45 11 0
Cl 2 2.7 4 45 1 0 | Na Na Na Na Cu Cu I I I I Cl Cl Cl Cl | Na Na Na Na Cu Cu I I I I Cl Cl Cl Cl 7.55 7.55 6.72 90 90 90 | P4/mmm
Cu (2a) I[Cu](I)(I)I.[Cl].[Cl]
Cl (2b) [Na]Cl.[Na].[Na].[Na].[Cu].[Cu]
Cl (2d) [Na]Cl.[Na].[Na].[Na]
Na (4e) [Na]Cl.[Cl].[Cl].[Cl].[I].[I]
I (4f) [Cu]I.[Na].[Na].[Cu] | Cl4Cu2I4Na4 | Cl Cl Cu I I Na Na 0 5 o - o 0 5 - - o 0 6 o o o 0 6 o - o 1 6 + o o 1 6 o o o 1 5 o o o 1 5 o - o 2 3 o - o 2 3 - - o 2 4 o o o 2 4 o - o | 7.5 7.5 6.7
90 90 90
Na
0.25 0.25 0.50
Na
0.25 0.75 0.50
Na
0.75 0.25 0.50
Na
0.75 0.75 0.50
Cu
0.00 0.00 0.00
Cu
0.50 0.50 0.00
I
0.25 0.25 0.00
I
0.25 0.75 0.00
I
0.75 0.25 0.00
I
0.75 0.75 0.00
Cl
0.00 0.00 0.50
Cl
0.00 0.50 0.50
Cl
0.50 0.00 0.50
Cl
0.50 0.50 0.50 | 2.394 | -0.154374 | 0.251036 | 0.052639 | 0.052639 | 0.092318 | 0.131998 | 0.151837 | 0.171677 | 0.211356 | 0.251036 |
mb-mp-gap-000596 | data_In2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05
_cell_length_b 12.0
_cell_length_c 7.87
_cell_angle_alpha 29.18
_cell_angle_beta 54.9
_cell_angle_gamma 41.01
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AsSe
_chemical_formula_sum 'In4 As2 Se2'
_cell_volume 26... | data_In2AsSe
_symmetry_space_group_name_H-M I-42d
_cell_length_a 6.4
_cell_length_b 6.4
_cell_length_c 12.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 122
_chemical_formula_structural In2AsSe
_chemical_formula_sum 'In8 As4 Se4'
_cell_volume 527... | In
In 1 4.4
In 2 4.5 1 60
In 2 7.8 1 74 3 150
As 3 2.7 2 92 1 162
As 3 2.7 2 35 1 36
Se 5 4.5 3 91 6 150
Se 6 4.5 2 89 4 30 | In In In In As As Se Se | In In In In As As Se Se 9.05 12.0 7.87 29 54 41 | I-42d
As (2a) [In][As]([In])[In].[In]
Se (2b) [In][Se][In].[In].[In]
In (4d) [As][In]([Se])[As].[Se] | As2In4Se2 | In In In In As As Se Se 0 4 - + o 0 5 o o o 0 7 - + - 0 6 o + o 1 6 o o + 1 7 o - + 1 4 o o + 1 5 o o o 2 7 - o o 2 4 o o o 2 6 o + - 2 5 o o o 3 5 o o + 3 6 + o + 3 7 o o + 3 4 o + o | 9.1 12.0 7.9
29 54 41
In
0.00 0.99 0.01
In
0.50 0.01 0.99
In
0.26 0.49 0.01
In
0.74 0.51 0.99
As
0.62 0.00 0.25
As
0.38 0.50 0.25
Se
0.12 0.00 0.25
Se
0.88 0.50 0.25 | 3.596 | -0.048014 | 0.943584 | 0.060652 | 0.060652 | 0.237239 | 0.413825 | 0.502118 | 0.590411 | 0.766998 | 0.943584 |
mb-mp-gap-000600 | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01
_cell_length_b 5.05
_cell_length_c 9.81
_cell_angle_alpha 77.66
_cell_angle_beta 92.34
_cell_angle_gamma 92.4
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_vo... | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.01
_cell_length_b 5.05
_cell_length_c 9.81
_cell_angle_alpha 77.66
_cell_angle_beta 87.66
_cell_angle_gamma 87.6
_symmetry_Int_Tables_number 2
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volu... | Li
Li 1 4.8
Li 1 2.9 2 71
Li 2 2.9 3 73 1 -180
Li 1 2.8 2 32 3 120
Mn 1 3.1 5 120 3 122
Mn 6 2.9 1 62 3 1
Co 2 2.8 3 33 1 -61
O 7 2.0 6 43 1 53
O 2 2.0 5 46 4 -47
O 7 2.0 3 47 9 -96
O 2 2.0 8 45 4 -5
O 3 2.0 5 3 8 28
O 2 2.3 12 94 4 83
O 8 1.8 3 46 12 95
O 4 2.2 14 52 12 129 | Li Li Li Li Li Mn Mn Co O O O O O O O O | Li Li Li Li Li Mn Mn Co O O O O O O O O 3.01 5.05 9.81 77 92 92 | P-1
Mn (1a) [O][Mn]([O])([O])([O])([O])[O]
Mn (1e) [O][Mn]([O])([O])([O])([O])[O]
Li (1f) [Li][O].[O].[O].[O].[O].[O]
Co (1g) [O][Co]([O])([O])([O])([O])[O]
O (2i) [Li]O[Co]([Li])[Li].[Li][Li]
O (2i) [Li]O[Co].[Li][Li].[Li].[Co]
Li (2i) [Li][O].[O].[O].[O].[O].[O]
Li (2i) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Mn]O[Mn]([M... | CoLi5Mn2O8 | Li Li Li Li Li Mn Mn Co O O O O O O O O 0 8 - o o 0 8 o o o 0 10 - o o 0 12 - o o 0 12 o o o 0 14 o - o 1 9 - o o 1 9 o o o 1 11 o o o 1 13 o o o 1 13 + o o 1 15 o - o 2 10 - o o 2 10 o o o 2 8 o + o 2 14 o o o 2 14 + o o 2 12 o o o 3 11 o o o 3 11 + o o 3 9 o + o 3 15 o o o 3 15 + o o 3 13 + o o 4 14 o - o 4 14 + - o ... | 3.0 5.0 9.8
77 92 92
Li
0.00 0.24 0.27
Li
0.51 0.25 0.73
Li
0.49 0.75 0.27
Li
1.00 0.76 0.73
Li
0.50 0.00 0.50
Mn
0.00 0.00 0.00
Mn
0.50 0.50 0.00
Co
0.00 0.50 0.50
O
0.47 0.13 0.12
O
0.99 0.17 0.61
O
0.97 0.63 0.11
O
0.51 0.61 0.61
O
0.49 0.39 0.39
O
0.03 0.37 0.89
O
0.01 0.83 0.39
O
0.53 0.87 0.88 | 0.645 | -1.078845 | -0.756674 | -0.017014 | -0.017014 | -0.164946 | -0.312878 | -0.386844 | -0.46081 | -0.608742 | -0.756674 |
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