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-106042 | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cell_... | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cel... | Yb
Yb 1 3.8
Yb 1 3.8 2 60
In 1 3.3 2 58 3 127
In 2 3.3 3 58 4 87
In 3 3.3 1 58 5 87
Ge 6 2.8 3 61 5 -87
Ge 5 2.8 4 30 6 0
Au 4 2.9 2 57 1 -101 | Yb Yb Yb In In In Ge Ge Au | Yb Yb Yb In In In Ge Ge Au 7.39 7.39 4.46 90 90 120 | P-62m
Au (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]
Ge (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152
In (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81
Yb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2... | AuGe2In3Yb3 | Yb Yb Yb In In In Ge Ge Au 0 4 - - o 0 4 - - + 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o o + 0 2 o o o 0 2 o - o 0 8 - o o 0 6 o - o 0 6 o - + 0 3 o o o 0 3 o o + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + o o 1 6 + o + 2 5 o o o 2 5... | 7.4 7.4 4.5
90 90 120
Yb
0.42 0.00 0.50
Yb
1.00 0.42 0.50
Yb
0.58 0.58 0.50
In
0.75 0.00 0.00
In
1.00 0.75 0.00
In
0.25 0.25 0.00
Ge
0.33 0.67 0.00
Ge
0.67 0.33 0.00
Au
1.00 0.00 0.50 | 3.278 | -0.061469 | 0.760364 | 0.059638 | 0.059638 | 0.199784 | 0.339929 | 0.410001 | 0.480074 | 0.620219 | 0.760364 |
mb-mp-gap-106043 | data_Zr(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 8.08
_cell_angle_alpha 90.0
_cell_angle_beta 89.99
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(FeGe)6
_chemical_formula_sum 'Zr1 Fe6 Ge6'
_cell_volume ... | data_Zr(FeGe)6
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 8.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural Zr(FeGe)6
_chemical_formula_sum 'Zr1 Fe6 Ge6'
_cell_volum... | Zr
Fe 1 6.6
Fe 2 2.5 1 79
Fe 3 2.5 2 120 1 -70
Fe 1 3.2 3 29 4 -118
Fe 5 2.5 2 75 3 -116
Fe 5 2.5 6 120 4 -90
Ge 4 2.5 3 59 2 -110
Ge 3 2.5 2 59 8 -40
Ge 3 2.6 2 61 4 19
Ge 3 2.5 2 60 6 -9
Ge 3 2.5 4 60 5 -20
Ge 5 2.6 7 61 6 -19 | Zr Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge | Zr Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge 5.06 5.06 8.08 90 89 120 | P6/mmm
Zr (1a) [Ge@@]123[Fe]456[Fe]781[Ge@@]14[Fe]49%10[Ge@@]%118[Fe@@]87[Fe]7%122[Fe]2%133[Fe@]35[Ge@@]56[Fe]614[Fe@]15[Ge@@]%133[Fe]341[Ge@@]72[Fe]13([Ge@]8%12[Fe@]9%111)[Ge@]%1064.[Zr]
Ge (2c) [Fe]12345[Fe]6789[Ge@@]%101[Fe]1%1136[Zr]36%125[Ge@]52[Zr]2%1347[Ge@]48[Zr]7891[Fe]1%103([Fe]652[Fe]%13481)[Ge@]%11%127
Ge (... | Fe6Ge6Zr | Zr Fe Fe Fe Fe Fe Fe Ge Ge Ge Ge Ge Ge 0 12 - - o 0 6 - - o 0 6 o - o 0 4 - - o 0 4 o o o 0 1 - o + 0 1 o o + 0 7 - - + 0 7 o o + 0 7 o - + 0 2 - - + 0 2 o o + 0 5 - o o 0 5 - - o 0 3 o o + 0 3 o - + 0 8 - o + 0 8 - - + 0 8 o o + 0 9 o o + 1 3 o - o 1 3 + o o 1 9 o o o 1 9 + o o 1 8 o o o 1 10 o o o 1 2 o o o 1 2 o - o... | 5.1 5.1 8.1
89 89 120
Zr
0.00 0.00 1.00
Fe
0.50 0.00 0.25
Fe
0.50 0.50 0.25
Fe
0.00 0.50 0.25
Fe
0.50 0.50 0.75
Fe
1.00 0.50 0.75
Fe
0.50 1.00 0.75
Ge
0.33 0.67 0.00
Ge
0.67 0.33 0.00
Ge
0.00 0.00 0.34
Ge
0.67 0.33 0.50
Ge
0.33 0.67 0.50
Ge
1.00 1.00 0.66 | 2.421 | -0.20341 | 0.266592 | 0.048944 | 0.048944 | 0.092474 | 0.136003 | 0.157768 | 0.179533 | 0.223063 | 0.266592 |
mb-mp-gap-106044 | data_SmZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72
_cell_length_b 4.72
_cell_length_c 7.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.01
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnIn
_chemical_formula_sum 'Sm2 Zn2 In2'
_cell_volume 144.... | data_SmZnIn
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.72
_cell_length_b 4.72
_cell_length_c 7.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural SmZnIn
_chemical_formula_sum 'Sm2 Zn2 In2'
_cell_volume ... | Sm
Sm 1 3.7
Zn 2 3.3 1 125
Zn 2 3.3 1 55 3 -60
In 4 2.7 2 66 1 72
In 3 2.7 2 66 4 -63 | Sm Sm Zn Zn In In | Sm Sm Zn Zn In In 4.72 4.72 7.49 90 90 120 | P6_3/mmc
Sm (2a) [Sm]1([Zn@]23[In]4[Sm]5673[Zn@@]1([In]25)[In]6[Zn]47)[Zn]12[In]3[Sm]4562[In]1[Zn]5[In]6[Zn]34
In (2c) [Zn]12[Sm@]34[Zn]567[Sm@]82[Zn]29%10[Sm@]%111[Zn]13([Sm@]45[Zn]([Sm@@]2%111)[Sm@@]689)[In]7%10
Zn (2d) [Sm]1[In]2[Sm]3[Zn]4567[Sm@]81[In]4[Sm@]35[In]8[Sm@@]13[Sm@@]2([In]61)[In]73 | In2Sm2Zn2 | Sm Sm Zn Zn In In 0 2 - - - 0 2 o o - 0 2 o - - 0 4 - - o 0 4 o o o 0 4 o - o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 0 1 o o - 0 1 o o o 1 4 - - o 1 4 o o o 1 4 o - o 1 2 - - o 1 2 o o o 1 2 o - o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o + o 2 5 o o o 3 4 o o o 3 ... | 4.7 4.7 7.5
90 90 120
Sm
0.00 0.00 0.00
Sm
0.00 0.00 0.50
Zn
0.33 0.67 0.75
Zn
0.67 0.33 0.25
In
0.33 0.67 0.25
In
0.67 0.33 0.75 | 1.462 | -0.040603 | -0.285948 | 0.061211 | 0.061211 | -0.008221 | -0.077653 | -0.112369 | -0.147085 | -0.216517 | -0.285948 |
mb-mp-gap-106045 | data_RbAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15
_cell_length_b 5.15
_cell_length_c 5.15
_cell_angle_alpha 97.21
_cell_angle_beta 97.21
_cell_angle_gamma 97.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAsF6
_chemical_formula_sum 'Rb1 As1 F6'
_cell_volume 133.... | data_RbAsF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.73
_cell_length_b 7.73
_cell_length_c 7.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural RbAsF6
_chemical_formula_sum 'Rb3 As3 F18'
_cell_volume 400.2... | Rb
As 1 3.9
F 1 3.1 2 85
F 1 3.1 2 85 3 -120
F 1 3.1 4 61 3 -16
F 1 3.1 3 61 2 -98
F 1 3.1 4 61 2 98
F 1 3.1 6 61 7 16 | Rb As F F F F F F | Rb As F F F F F F 5.15 5.15 5.15 97 97 97 | R-3
As (1a) F[As](F)F.[F].[F].[F]
Rb (1b) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
F (6f) F[As] | AsF6Rb | Rb As F F F F F F 0 2 o o - 0 2 o o o 0 3 o - o 0 3 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 6 o o o 0 6 o o + 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - | 5.2 5.2 5.2
97 97 97
Rb
0.50 0.50 0.50
As
0.00 0.00 0.00
F
0.21 0.27 0.92
F
0.27 0.92 0.21
F
0.08 0.79 0.73
F
0.73 0.08 0.79
F
0.79 0.73 0.08
F
0.92 0.21 0.27 | 0.649 | -0.03573 | -0.754369 | 0.061578 | 0.061578 | -0.101612 | -0.264801 | -0.346396 | -0.42799 | -0.59118 | -0.754369 |
mb-mp-gap-106046 | data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27
_cell_length_b 5.27
_cell_length_c 5.85
_cell_angle_alpha 116.77
_cell_angle_beta 63.23
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 120.35
_... | data_Li5Mg
_symmetry_space_group_name_H-M R32
_cell_length_a 5.27
_cell_length_b 5.27
_cell_length_c 15.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 155
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li15 Mg3'
_cell_volume 361.05
_ce... | Li
Li 1 7.3
Li 1 3.0 2 90
Li 3 3.1 1 90 2 -11
Li 4 3.0 1 45 2 -16
Mg 4 3.0 5 60 2 35 | Li Li Li Li Li Mg | Li Li Li Li Li Mg 5.27 5.27 5.85 116 63 120 | R32
Mg (1a) [Li][Mg][Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]
Li (2c) [Li][Mg][Li].[Li][Mg][Li].[Li].[Li].[Li].[Li].[Li].[Li].[Mg]
Li (3e) [Li][Mg][Li].[Li][Mg][Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li] | Li5Mg | Li Li Li Li Li Mg 0 2 - - o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 o - - 0 1 - - - 0 1 - o - 0 1 o o - 0 5 - o o 0 5 - - - 0 4 o o - 0 4 o o o 1 4 o o + 1 4 + o o 1 2 o - + 1 2 o o + 1 2 + o + 1 3 o o + 1 3 o - o 1 5 o o o 1 5 o o + 2 5 - o o 2 5 o o - 2 4 o + o 2 4 o o - 2 3 o o - 2 3 o o o 3 5 - o o 3 5 o o o 3 5 o + o 3 ... | 5.3 5.3 5.9
116 63 119
Li
0.00 0.00 0.00
Li
0.67 0.33 1.00
Li
0.33 0.67 0.00
Li
0.50 0.83 0.50
Li
0.17 0.17 0.50
Mg
0.83 0.50 0.50 | 0.236 | -0.030987 | -0.992325 | 0.061935 | 0.061935 | -0.148917 | -0.359769 | -0.465195 | -0.570621 | -0.781473 | -0.992325 |
mb-mp-gap-106047 | data_CsAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 5.33
_cell_angle_alpha 96.4
_cell_angle_beta 96.4
_cell_angle_gamma 96.4
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsF6
_chemical_formula_sum 'Cs1 As1 F6'
_cell_volume 148.61
... | data_CsAsF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.95
_cell_length_b 7.95
_cell_length_c 8.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural CsAsF6
_chemical_formula_sum 'Cs3 As3 F18'
_cell_volume 445.8... | Cs
As 1 4.1
F 1 3.2 2 84
F 1 3.2 2 84 3 -120
F 1 3.2 4 61 3 -20
F 1 3.2 3 61 2 -100
F 1 3.2 4 61 2 100
F 1 3.2 6 61 7 20 | Cs As F F F F F F | Cs As F F F F F F 5.33 5.33 5.33 96 96 96 | R-3
As (1a) F[As](F)F.[F].[F].[F]
Cs (1b) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
F (6f) F[As] | AsCsF6 | Cs As F F F F F F 0 2 o o - 0 2 o o o 0 3 o - o 0 3 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 6 o o o 0 6 o o + 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - | 5.3 5.3 5.3
96 96 96
Cs
0.50 0.50 0.50
As
0.00 0.00 0.00
F
0.20 0.26 0.92
F
0.26 0.92 0.20
F
0.08 0.80 0.74
F
0.74 0.08 0.80
F
0.80 0.74 0.08
F
0.92 0.20 0.26 | 0.654 | -0.027359 | -0.751488 | 0.062208 | 0.062208 | -0.100531 | -0.26327 | -0.34464 | -0.42601 | -0.588749 | -0.751488 |
mb-mp-gap-106049 | data_YbB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95
_cell_length_b 11.52
_cell_length_c 3.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbB4Ru
_chemical_formula_sum 'Yb4 B16 Ru4'
_cell_volume 242.0... | data_YbB4Ru
_symmetry_space_group_name_H-M Pbam
_cell_length_a 5.95
_cell_length_b 11.52
_cell_length_c 3.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 55
_chemical_formula_structural YbB4Ru
_chemical_formula_sum 'Yb4 B16 Ru4'
_cell_volume 242.0... | Yb
Yb 1 9.2
Yb 1 3.8 2 24
Yb 2 3.8 3 38 1 0
B 3 2.7 1 47 4 -116
B 4 2.7 2 47 3 -116
B 3 2.8 5 73 4 -113
B 4 2.8 6 73 3 -113
B 5 1.8 3 72 1 71
B 6 1.8 4 72 2 71
B 7 1.8 5 27 3 126
B 8 1.8 6 27 4 126
B 9 1.8 3 71 4 26
B 13 1.8 10 26 4 -127
B 11 1.8 5 107 7 -180
B 12 1.8 6 107 8 180
B 5 1.8 1 67 15 48
B 6 1.8 2 67 16 48
B... | Yb Yb Yb Yb B B B B B B B B B B B B B B B B Ru Ru Ru Ru | Yb Yb Yb Yb B B B B B B B B B B B B B B B B Ru Ru Ru Ru 5.95 11.52 3.53 90 90 90 | Pbam
B (4g) [B][B@@]12[B][Ru]B2[Ru]1
B (4g) [B][B@]12[B][Ru]B2[Ru]1
B (4g) [B][B]12[Ru]3B1[Ru]B23
B (4g) [Ru]B1B2B3[Ru]4[Ru]1[B@@]24[Ru]3
Yb (4h) [Ru]1B2[B]B3[Ru]B4[B]B1B1[Ru@]56B2B5[B@]25B3[Ru@@]32B4[B@@]3(B16)[Yb]5
Ru (4h) [Ru]1B2[B][B@]34[B@]56B2[Ru]2735B3B1[B][B@]2([B@]73[Yb]6)[Yb]4 | B16Ru4Yb4 | Yb Yb Yb Yb B B B B B B B B B B B B B B B B Ru Ru Ru Ru 0 22 - o o 0 22 o o o 0 14 - o o 0 14 - o + 0 10 - o o 0 10 - o + 0 6 - o o 0 6 - o + 0 16 o o o 0 16 o o + 0 15 o - o 0 15 o - + 0 23 o - + 0 8 o o o 0 8 o o + 0 4 o o o 0 4 o o + 0 20 o o + 1 9 o o o 1 9 o o + 1 5 o o o 1 5 o o + 1 21 o o + 1 22 o + o 1 14 o + o... | 5.9 11.5 3.5
89 89 89
Yb
0.13 0.15 1.00
Yb
0.87 0.85 1.00
Yb
0.63 0.35 1.00
Yb
0.37 0.65 1.00
B
0.48 0.19 0.50
B
0.52 0.81 0.50
B
0.98 0.31 0.50
B
0.02 0.69 0.50
B
0.29 0.32 0.50
B
0.71 0.68 0.50
B
0.79 0.19 0.50
B
0.21 0.81 0.50
B
0.36 0.47 0.50
B
0.64 0.53 0.50
B
0.86 0.03 0.50
B
0.14 0.97 0.50
B
0.39 0.05 0.50
B
0.6... | 4.016 | -2.368135 | 1.185573 | -0.114154 | -0.114154 | 0.145791 | 0.405736 | 0.535709 | 0.665682 | 0.925627 | 1.185573 |
mb-mp-gap-106050 | data_RbSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27
_cell_length_b 5.27
_cell_length_c 5.27
_cell_angle_alpha 96.62
_cell_angle_beta 96.62
_cell_angle_gamma 96.62
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSbF6
_chemical_formula_sum 'Rb1 Sb1 F6'
_cell_volume 143.... | data_RbSbF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.87
_cell_length_b 7.87
_cell_length_c 8.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural RbSbF6
_chemical_formula_sum 'Rb3 Sb3 F18'
_cell_volume 429.08... | Rb
Sb 1 4.0
F 1 3.1 2 86
F 1 3.1 2 86 3 -120
F 1 3.1 3 60 4 13
F 1 3.1 3 60 2 -96
F 1 3.1 4 60 2 96
F 1 3.1 7 60 6 -13 | Rb Sb F F F F F F | Rb Sb F F F F F F 5.27 5.27 5.27 96 96 96 | R-3
Sb (1a) F[Sb](F)F.[F].[F].[F]
Rb (1b) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
F (6f) F[Sb](F)F | F6RbSb | Rb Sb F F F F F F 0 2 o o - 0 2 o o o 0 3 o - o 0 3 o o o 0 7 - o o 0 7 o o o 0 4 o o o 0 4 + o o 0 5 o o o 0 5 o + o 0 6 o o o 0 6 o o + 1 6 - - o 1 5 - o - 1 7 - o o 1 4 o - - 1 3 o - o 1 2 o o - | 5.3 5.3 5.3
96 96 96
Rb
0.50 0.50 0.50
Sb
0.00 0.00 0.00
F
0.21 0.29 0.92
F
0.29 0.92 0.21
F
0.08 0.79 0.71
F
0.71 0.08 0.79
F
0.79 0.71 0.08
F
0.92 0.21 0.29 | 0.789 | -0.034488 | -0.673706 | 0.061671 | 0.061671 | -0.085404 | -0.23248 | -0.306017 | -0.379555 | -0.526631 | -0.673706 |
mb-mp-gap-106051 | data_TbH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38
_cell_length_b 6.38
_cell_length_c 6.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbH3
_chemical_formula_sum 'Tb6 H18'
_cell_volume 233.34
_cell_... | data_TbH3
_symmetry_space_group_name_H-M P-3c1
_cell_length_a 6.38
_cell_length_b 6.38
_cell_length_c 6.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 165
_chemical_formula_structural TbH3
_chemical_formula_sum 'Tb6 H18'
_cell_volume 233.34
_cel... | Tb
Tb 1 3.7
Tb 2 3.7 1 61
Tb 2 3.9 1 63 3 -72
Tb 4 3.7 2 63 3 110
Tb 5 3.7 4 60 3 -57
H 1 2.3 2 38 3 -48
H 2 2.3 7 97 1 -77
H 1 2.3 8 54 7 -134
H 3 2.2 2 32 7 115
H 9 2.4 1 127 8 -98
H 1 2.2 2 32 8 -51
H 2 2.3 5 30 10 -54
H 7 2.1 3 58 4 3
H 6 2.3 3 33 10 -52
H 12 2.7 11 56 9 -168
H 2 2.3 4 33 14 -180
H 4 2.3 1 30 14 -1... | Tb Tb Tb Tb Tb Tb H H H H H H H H H H H H H H H H H H | Tb Tb Tb Tb Tb Tb H H H H H H H H H H H H H H H H H H 6.38 6.38 6.63 90 90 120 | P-3c1
H (12g) [TbH].[TbH2].[TbH3].[TbH3]
H (2a) [TbH2].[TbH2].[TbH3]
H (4d) [TbH3].[TbH3].[TbH4]
Tb (6f) [H].[H].[H].[H].[H].[TbH6] | H18Tb6 | Tb Tb Tb Tb Tb Tb H H H H H H H H H H H H H H H H H H 0 6 o o o 0 17 o o o 0 11 o o o 0 10 o + o 0 13 o o o 0 8 o o o 0 12 + o o 0 7 + + o 0 9 + o o 0 21 + o - 0 14 + o o 1 8 - o o 1 10 - o o 1 9 o o o 1 23 o o - 1 12 o o o 1 7 o o o 1 16 o o o 1 11 o o o 1 14 o - o 1 6 o o o 1 13 o o o 2 9 o o o 2 14 o o o 2 7 o + o 2... | 6.4 6.4 6.6
90 90 119
Tb
1.00 0.66 0.25
Tb
0.34 0.34 0.25
Tb
0.66 1.00 0.25
Tb
0.66 0.66 0.75
Tb
0.00 0.34 0.75
Tb
0.34 1.00 0.75
H
0.68 0.65 0.09
H
0.35 0.03 0.09
H
0.97 0.32 0.09
H
0.33 0.67 0.18
H
1.00 0.00 0.25
H
0.67 0.33 0.32
H
0.03 0.35 0.41
H
0.65 0.68 0.41
H
0.32 0.97 0.41
H
0.68 0.03 0.59
H
0.35 0.32 0.59
H
0... | 0.834 | -0.86907 | -0.647779 | -0.001209 | -0.001209 | -0.130523 | -0.259837 | -0.324494 | -0.389151 | -0.518465 | -0.647779 |
mb-mp-gap-106053 | data_Ho2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07
_cell_length_b 7.07
_cell_length_c 12.9
_cell_angle_alpha 100.67
_cell_angle_beta 100.67
_cell_angle_gamma 108.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Se3
_chemical_formula_sum 'Ho8 Se12'
_cell_volume 578... | data_Ho2Se3
_symmetry_space_group_name_H-M Fddd
_cell_length_a 8.22
_cell_length_b 11.51
_cell_length_c 24.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 70
_chemical_formula_structural Ho2Se3
_chemical_formula_sum 'Ho32 Se48'
_cell_volume 2314.3... | Ho
Ho 1 4.1
Ho 1 6.9 2 74
Ho 3 4.1 1 74 2 -180
Ho 3 4.1 4 61 1 80
Ho 4 4.1 5 60 3 72
Ho 1 4.1 2 61 3 -80
Ho 2 4.1 7 60 1 -72
Se 8 2.8 1 44 2 -54
Se 5 2.9 3 91 1 -65
Se 7 2.8 2 44 1 -54
Se 10 4.0 9 56 5 -134
Se 6 2.8 3 44 4 54
Se 7 2.9 11 93 1 -88
Se 5 2.8 4 44 3 54
Se 14 4.0 13 56 7 134
Se 2 2.9 11 91 12 27
Se 1 2.9 9 ... | Ho Ho Ho Ho Ho Ho Ho Ho Se Se Se Se Se Se Se Se Se Se Se Se | Ho Ho Ho Ho Ho Ho Ho Ho Se Se Se Se Se Se Se Se Se Se Se Se 7.07 7.07 12.9 100 100 108 | Fddd
Se (4e) [Ho][Ho][Se][Ho][Ho]
Ho (4g) [Se][Ho]([Se])([Se])([Se])([Se])[Se]
Ho (4g) [Se][Ho]([Se])([Se])([Se])([Se])[Se]
Se (8h) [Ho][Se][Ho].[Ho].[Ho] | Ho8Se12 | Ho Ho Ho Ho Ho Ho Ho Ho Se Se Se Se Se Se Se Se Se Se Se Se 0 11 o - o 0 9 o - o 0 17 o o o 0 16 o - o 0 8 o o o 0 10 o o o 1 8 o o o 1 10 o o o 1 16 o o o 1 17 + o o 1 11 + o o 1 9 + o o 2 14 o o o 2 12 o o o 2 18 o + o 2 19 o o o 2 13 o + o 2 15 o + o 3 13 - o o 3 15 - o o 3 19 - o o 3 18 o o o 3 14 o o o 3 12 o o o ... | 7.1 7.1 12.9
100 100 108
Ho
0.38 0.13 0.26
Ho
0.87 0.62 0.24
Ho
0.62 0.87 0.74
Ho
0.13 0.38 0.76
Ho
0.04 0.79 0.58
Ho
0.21 0.96 0.92
Ho
0.96 0.21 0.42
Ho
0.79 0.04 0.08
Se
0.54 0.28 0.09
Se
0.19 0.95 0.41
Se
0.72 0.46 0.41
Se
0.05 0.81 0.09
Se
0.46 0.72 0.91
Se
0.81 0.05 0.59
Se
0.28 0.54 0.59
Se
0.95 0.19 0.91
Se
0.63... | 3.548 | -0.140187 | 0.915928 | 0.053708 | 0.053708 | 0.226152 | 0.398596 | 0.484818 | 0.57104 | 0.743484 | 0.915928 |
mb-mp-gap-106055 | data_Eu2MgSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06
_cell_length_b 8.06
_cell_length_c 5.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2MgSi2O7
_chemical_formula_sum 'Eu4 Mg2 Si4 O14'
_cell_vol... | data_Eu2MgSi2O7
_symmetry_space_group_name_H-M P-42_1m
_cell_length_a 8.06
_cell_length_b 8.06
_cell_length_c 5.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 113
_chemical_formula_structural Eu2MgSi2O7
_chemical_formula_sum 'Eu4 Mg2 Si4 O14'
_cell... | Eu
Eu 1 6.0
Eu 1 4.3 2 45
Eu 1 4.3 2 45 3 -176
Mg 3 4.0 2 95 1 -137
Mg 1 4.0 2 40 4 -92
Si 6 3.1 1 52 3 -65
Si 6 3.1 2 52 4 -65
Si 3 3.2 2 52 6 164
Si 4 3.2 1 52 6 164
O 7 1.7 3 48 5 -53
O 7 1.6 1 53 11 -87
O 7 1.6 6 33 1 38
O 8 1.6 6 33 2 38
O 8 1.6 2 53 14 -174
O 3 2.6 2 39 5 11
O 4 2.6 1 39 6 -76
O 1 2.6 3 39 12 -92... | Eu Eu Eu Eu Mg Mg Si Si Si Si O O O O O O O O O O O O O O | Eu Eu Eu Eu Mg Mg Si Si Si Si O O O O O O O O O O O O O O 8.06 8.06 5.22 90 90 90 | P-42_1m
Mg (2a) [O][Mg][O].[O].[O]
O (2c) [Si]O[Si]
O (4e) O=[Si]
Eu (4e) [O][Eu]([O])([O])([O])([O])[O].[O].[O]
Si (4e) [O][Si]([O])([O])[O]
O (8f) [Mg]O[Si] | Eu4Mg2O14Si4 | Eu Eu Eu Eu Mg Mg Si Si Si Si O O O O O O O O O O O O O O 0 12 o o o 0 11 o o o 0 17 o o o 0 21 o o o 0 19 + o o 0 15 + o o 0 16 o o o 0 23 + o o 1 15 o o o 1 16 - o o 1 23 o o o 1 22 - o o 1 20 o o o 1 14 o o o 1 13 o o o 1 18 o o o 2 14 o - o 2 15 o o o 2 20 o o o 2 19 o o o 2 10 o o o 2 17 o o o 2 18 o - o 2 12 o o ... | 8.1 8.1 5.2
90 90 90
Eu
0.83 0.33 0.49
Eu
0.17 0.67 0.49
Eu
0.33 0.17 0.51
Eu
0.67 0.83 0.51
Mg
0.00 0.00 0.00
Mg
0.50 0.50 0.00
Si
0.64 0.14 0.06
Si
0.36 0.86 0.06
Si
0.14 0.36 0.94
Si
0.86 0.64 0.94
O
0.50 0.00 0.17
O
0.81 0.08 0.20
O
0.58 0.31 0.20
O
0.42 0.69 0.20
O
0.19 0.92 0.20
O
0.14 0.36 0.25
O
0.86 0.64 0.25
... | 1.635515 | -2.964995 | -0.185976 | -0.159124 | -0.159124 | -0.164494 | -0.169865 | -0.17255 | -0.175235 | -0.180605 | -0.185976 |
mb-mp-gap-106056 | data_RbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41
_cell_length_b 7.06
_cell_length_c 7.06
_cell_angle_alpha 75.56
_cell_angle_beta 67.48
_cell_angle_gamma 67.48
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbHg2
_chemical_formula_sum 'Rb2 Hg4'
_cell_volume 228.19
_c... | data_RbHg2
_symmetry_space_group_name_H-M Imma
_cell_length_a 5.41
_cell_length_b 8.65
_cell_length_c 9.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural RbHg2
_chemical_formula_sum 'Rb4 Hg8'
_cell_volume 456.37
_cell... | Rb
Rb 1 4.7
Hg 2 3.9 1 54
Hg 1 3.9 2 54 3 180
Hg 3 3.2 1 64 2 -73
Hg 4 3.2 2 64 1 73 | Rb Rb Hg Hg Hg Hg | Rb Rb Hg Hg Hg Hg 5.41 7.06 7.06 75 67 67 | Imma
Rb (2e) [Rb][Hg][Rb].[Rb][Hg].[Rb][Hg].[Rb][Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]
Hg (4h) [Rb][Hg][Rb].[Rb][Hg][Rb].[Rb][Hg].[Rb][Hg].[Hg] | Hg4Rb2 | Rb Rb Hg Hg Hg Hg 0 4 o o - 0 4 o o o 0 4 + o - 0 3 o - o 0 3 o o o 0 3 + - o 0 1 + - o 0 1 + o - 0 2 o o o 0 2 + o - 0 2 + o o 0 5 o o o 0 5 + - o 0 5 + o o 1 4 - o o 1 4 - + o 1 4 o o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 5 - o + 1 5 o o o 1 5 o o + 2 5 o - + 2 4 - o o 2 4 o o o 2 3 o - o 3 ... | 5.4 7.1 7.1
75 67 67
Rb
0.95 0.30 0.30
Rb
0.05 0.70 0.70
Hg
0.34 0.10 0.73
Hg
0.66 0.90 0.27
Hg
0.66 0.27 0.90
Hg
0.34 0.73 0.10 | 1.62 | -0.01938 | -0.194915 | 0.06281 | 0.06281 | 0.011265 | -0.04028 | -0.066052 | -0.091825 | -0.14337 | -0.194915 |
mb-mp-gap-106057 | data_TmB4Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93
_cell_length_b 11.48
_cell_length_c 3.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmB4Os
_chemical_formula_sum 'Tm4 B16 Os4'
_cell_volume 241.5... | data_TmB4Os
_symmetry_space_group_name_H-M Pbam
_cell_length_a 5.93
_cell_length_b 11.48
_cell_length_c 3.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 55
_chemical_formula_structural TmB4Os
_chemical_formula_sum 'Tm4 B16 Os4'
_cell_volume 241.5... | Tm
Tm 1 9.8
Tm 1 5.2 2 30
Tm 2 5.2 3 55 1 0
B 3 2.7 1 19 4 -137
B 4 2.7 2 19 3 137
B 3 2.8 5 73 4 -86
B 4 2.8 6 73 3 86
B 5 1.8 3 71 1 2
B 6 1.8 4 71 2 -2
B 7 1.8 5 28 3 126
B 8 1.8 6 28 4 -126
B 9 1.8 4 25 3 30
B 13 1.7 10 27 3 -40
B 11 1.8 5 106 7 180
B 12 1.8 6 106 8 180
B 5 1.7 1 67 15 -48
B 6 1.7 2 67 16 48
B 14 1... | Tm Tm Tm Tm B B B B B B B B B B B B B B B B Os Os Os Os | Tm Tm Tm Tm B B B B B B B B B B B B B B B B Os Os Os Os 5.93 11.48 3.55 90 90 90 | Pbam
B (4g) [B][B@@]12[B][Os]B2[Os]1
B (4g) [B][B@]12[B][Os]B2[Os]1
B (4g) [B][B]12[Os]3B1[Os]B23
B (4g) [Os]B1B2B3[Os]4[Os]1[B@]24[Os]3
Tm (4h) [Os]1B2[B]B3[Os]B4B5B1B1[Os@@]67B2B6[B@@]26[Tm]5[B@@]5(B17)B4[Os@@]65B32
Os (4h) [Os]1B2[B][B@]34[B@]56B2[Os]2735B3B1[B][B@]2([B@]73[Tm]6)[Tm]4 | B16Os4Tm4 | Tm Tm Tm Tm B B B B B B B B B B B B B B B B Os Os Os Os 0 14 - o - 0 14 - o o 0 22 - o o 0 22 o o o 0 10 - o - 0 10 - o o 0 6 - o - 0 6 - o o 0 16 o o - 0 16 o o o 0 23 o - - 0 15 o - - 0 15 o - o 0 20 o o - 0 8 o o - 0 8 o o o 0 4 o o - 0 4 o o o 1 9 o o o 1 9 o o + 1 5 o o o 1 5 o o + 1 21 o o + 1 14 o + o 1 14 o + +... | 5.9 11.5 3.5
89 90 90
Tm
0.13 0.15 0.00
Tm
0.87 0.85 1.00
Tm
0.63 0.35 1.00
Tm
0.37 0.65 0.00
B
0.48 0.19 0.50
B
0.52 0.81 0.50
B
0.98 0.31 0.50
B
0.02 0.69 0.50
B
0.29 0.31 0.50
B
0.71 0.69 0.50
B
0.79 0.19 0.50
B
0.21 0.81 0.50
B
0.36 0.47 0.50
B
0.64 0.53 0.50
B
0.86 0.03 0.50
B
0.14 0.97 0.50
B
0.39 0.05 0.50
B
0.6... | 3.052 | -2.395398 | 0.630151 | -0.116209 | -0.116209 | 0.033063 | 0.182335 | 0.256971 | 0.331607 | 0.480879 | 0.630151 |
mb-mp-gap-106059 | data_Sr(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95
_cell_length_b 4.95
_cell_length_c 10.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AsO3)2
_chemical_formula_sum 'Sr2 As4 O12'
_cell_volume ... | data_Sr(AsO3)2
_symmetry_space_group_name_H-M P6_3/mcm
_cell_length_a 4.95
_cell_length_b 4.95
_cell_length_c 10.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 193
_chemical_formula_structural Sr(AsO3)2
_chemical_formula_sum 'Sr2 As4 O12'
_cell_vo... | Sr
Sr 1 7.4
As 1 4.0 2 95
As 3 2.9 1 69 2 -92
As 1 4.0 2 21 3 69
As 5 2.9 2 69 1 0
O 4 1.9 3 40 1 70
O 3 1.9 1 31 7 162
O 4 1.9 1 31 7 -162
O 5 1.9 6 40 7 21
O 6 1.9 10 91 9 -64
O 5 1.9 10 91 8 64
O 6 1.9 11 80 2 13
O 5 1.9 6 40 10 -180
O 5 1.9 12 80 2 -13
O 14 3.4 2 61 13 -122
O 16 2.7 15 72 14 114
O 16 2.7 13 72 14 -... | Sr Sr As As As As O O O O O O O O O O O O | Sr Sr As As As As O O O O O O O O O O O O 4.95 4.95 10.97 90 90 120 | P6_3/mcm
O (12k) [As]O[As].[Sr]
Sr (2a) [O][Sr][O].[O].[O].[O].[O]
As (4d) [O][As]([O])[O].[O].[O].[O] | As4O12Sr2 | Sr Sr As As As As O O O O O O O O O O O O 0 6 - - o 0 9 - - o 0 8 o o o 0 11 - o o 0 10 o - o 0 7 o o o 1 12 o o o 1 16 o + o 1 14 o o o 1 17 + o o 1 13 + + o 1 15 + + o 2 7 o o o 2 15 o o - 2 6 o o o 2 16 o o - 2 17 + o - 2 8 + o o 3 17 o o - 3 8 o o o 3 7 o + o 3 15 o o - 3 6 o o o 3 16 o + - 4 10 o - o 4 9 o o o 4 1... | 4.9 4.9 11.0
90 90 120
Sr
0.00 0.00 0.25
Sr
1.00 1.00 0.75
As
0.67 0.33 0.00
As
0.33 0.67 0.00
As
0.67 0.33 0.50
As
0.33 0.67 0.50
O
0.62 0.62 0.10
O
0.38 0.00 0.10
O
0.00 0.38 0.10
O
0.62 0.62 0.40
O
0.38 1.00 0.40
O
1.00 0.38 0.40
O
0.62 1.00 0.60
O
0.38 0.38 0.60
O
1.00 0.62 0.60
O
0.38 0.38 0.90
O
0.62 0.00 0.90
O
... | 2.426 | -1.170809 | 0.269473 | -0.023943 | -0.023943 | 0.03474 | 0.093423 | 0.122765 | 0.152106 | 0.21079 | 0.269473 |
mb-mp-gap-106064 | data_CuBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 6.15
_cell_angle_alpha 115.69
_cell_angle_beta 115.69
_cell_angle_gamma 89.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu2 B2 Se4'
_cell_volume 13... | data_CuBSe2
_symmetry_space_group_name_H-M I-42d
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 9.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 122
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu4 B4 Se8'
_cell_volume 275.9... | Cu
Cu 1 3.6
B 2 3.6 1 63
B 3 3.6 1 59 2 76
Se 3 2.1 2 89 4 -95
Se 3 2.1 4 31 2 -34
Se 4 2.1 6 110 1 -56
Se 2 2.4 7 56 6 147 | Cu Cu B B Se Se Se Se | Cu Cu B B Se Se Se Se 5.33 5.33 6.15 115 115 89 | I-42d
Cu (2a) [Se][Cu]([Se])([Se])[Se]
B (2b) [Se][B]([Se])([Se])[Se]
Se (4d) [B][Se][B].[Cu].[Cu] | B2Cu2Se4 | Cu Cu B B Se Se Se Se 0 4 - - o 0 6 - o - 0 7 o - - 0 5 o o o 1 7 o o o 1 4 - o o 1 5 o o o 1 6 o + o 2 5 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 6 o o o 3 5 o o o 3 4 o - o 3 7 + o o | 5.3 5.3 6.2
115 115 89
Cu
0.00 0.00 0.00
Cu
0.25 0.75 0.50
B
0.50 0.50 0.00
B
0.75 0.25 0.50
Se
0.83 0.87 0.25
Se
0.42 0.38 0.25
Se
0.63 0.17 0.75
Se
0.12 0.58 0.75 | 1.534 | -0.298472 | -0.244465 | 0.041782 | 0.041782 | -0.015468 | -0.072717 | -0.101341 | -0.129966 | -0.187215 | -0.244465 |
mb-mp-gap-106065 | data_ErZnAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94
_cell_length_b 3.94
_cell_length_c 8.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnAsO
_chemical_formula_sum 'Er2 Zn2 As2 O2'
_cell_volume 1... | data_ErZnAsO
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 3.94
_cell_length_b 3.94
_cell_length_c 8.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural ErZnAsO
_chemical_formula_sum 'Er2 Zn2 As2 O2'
_cell_volume ... | Er
Er 1 7.3
Zn 2 3.9 1 21
Zn 3 2.8 2 69 1 0
As 3 2.6 4 57 1 63
As 3 2.6 4 57 2 63
O 1 2.2 5 74 3 -107
O 1 2.2 7 77 5 77 | Er Er Zn Zn As As O O | Er Er Zn Zn As As O O 3.94 3.94 8.88 90 90 90 | P4/nmm
O (2a) O1[Er]O[Er]2O[Er](O[Er]1)O2
Zn (2b) [Zn]1[As]2[Zn][As]3[Zn]4562[As]1[Zn]4[As]6[Zn]35
Er (2c) [O][Er]([O])([O])[O]
As (2c) [Zn]1[Zn]2[Zn]3[Zn]1[As]23.[Er]1[Er][Er][Er]1 | As2Er2O2Zn2 | Er Er Zn Zn As As O O 0 6 - o o 0 6 o o o 0 7 o - o 0 7 o o o 1 7 o o + 1 7 + o + 1 6 o o + 1 6 o + + 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 3 4 - o o 3 4 o o o 3 5 o o o 3 5 o + o | 3.9 3.9 8.9
90 90 90
Er
0.25 0.25 0.12
Er
0.75 0.75 0.88
Zn
0.75 0.25 0.50
Zn
0.25 0.75 0.50
As
0.75 0.75 0.31
As
0.25 0.25 0.69
O
0.75 0.25 0.00
O
0.25 0.75 0.00 | 1 | -0.150031 | -0.552136 | 0.052966 | 0.052966 | -0.068054 | -0.189075 | -0.249585 | -0.310095 | -0.431115 | -0.552136 |
mb-mp-gap-106067 | data_Ba(LuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.23
_cell_length_b 3.99
_cell_length_c 14.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(LuS2)2
_chemical_formula_sum 'Ba4 Lu8 S16'
_cell_volume ... | data_Ba(LuS2)2
_symmetry_space_group_name_H-M Pnma
_cell_length_a 12.23
_cell_length_b 3.99
_cell_length_c 14.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural Ba(LuS2)2
_chemical_formula_sum 'Ba4 Lu8 S16'
_cell_volume ... | Ba
Ba 1 7.5
Ba 1 6.6 2 110
Ba 2 6.6 3 38 1 -180
Lu 3 3.9 1 35 4 17
Lu 4 3.9 2 101 5 -156
Lu 1 3.9 5 134 3 0
Lu 2 3.9 5 15 4 61
Lu 2 4.5 4 43 6 -41
Lu 4 4.3 3 33 5 -176
Lu 1 4.3 2 33 8 176
Lu 3 4.5 1 43 7 41
S 12 2.7 5 24 3 76
S 11 2.7 2 48 8 -127
S 10 2.7 3 48 5 127
S 9 2.7 8 24 2 -76
S 10 2.7 4 48 15 -15
S 12 2.7 3 45... | Ba Ba Ba Ba Lu Lu Lu Lu Lu Lu Lu Lu S S S S S S S S S S S S S S S S | Ba Ba Ba Ba Lu Lu Lu Lu Lu Lu Lu Lu S S S S S S S S S S S S S S S S 12.23 3.99 14.38 90 90 90 | Pnma
S (4c) [Ba][S]([Lu])([Lu])([Lu])[Ba]
S (4c) [Ba][S]([Lu])([Lu])([Lu])[Ba]
S (4c) [Lu][S]1([Lu])([Lu])[Ba]S[Ba]1
S (4c) [Lu][S]1([Lu])([Lu])[Ba]S[Ba]1
Ba (4c) [S][Ba][S].[S].[S].[S].[S].[S].[S]
Lu (4c) [S][Lu]([S])([S])([S])([S])[S]
Lu (4c) [S][Lu]([S])([S])([S])([S])[S] | Ba4Lu8S16 | Ba Ba Ba Ba Lu Lu Lu Lu Lu Lu Lu Lu S S S S S S S S S S S S S S S S 0 27 o - o 0 27 o o o 0 12 o o o 0 19 o - o 0 19 o o o 0 23 o - o 0 23 o o o 0 14 + o o 1 18 o o o 1 18 o + o 1 22 o o o 1 22 o + o 1 15 o o o 1 26 o o o 1 26 o + o 1 13 o o o 2 25 o - o 2 25 o o o 2 14 o o o 2 21 o - o 2 21 o o o 2 17 o - o 2 17 o o o... | 12.2 4.0 14.4
90 90 90
Ba
0.76 0.25 0.66
Ba
0.74 0.75 0.16
Ba
0.26 0.25 0.84
Ba
0.24 0.75 0.34
Lu
0.43 0.25 0.61
Lu
0.07 0.75 0.11
Lu
0.93 0.25 0.89
Lu
0.57 0.75 0.39
Lu
0.42 0.25 0.10
Lu
0.08 0.75 0.60
Lu
0.92 0.25 0.40
Lu
0.58 0.75 0.90
S
0.52 0.25 0.78
S
0.98 0.75 0.28
S
0.02 0.25 0.72
S
0.48 0.75 0.22
S
0.12 0.25 0... | 6.168 | -0.247461 | 2.425476 | 0.045625 | 0.045625 | 0.521595 | 0.997565 | 1.235551 | 1.473536 | 1.949506 | 2.425476 |
mb-mp-gap-106069 | data_RbSm(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57
_cell_length_b 6.57
_cell_length_c 7.32
_cell_angle_alpha 104.32
_cell_angle_beta 104.32
_cell_angle_gamma 94.85
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSm(CO3)2
_chemical_formula_sum 'Rb2 Sm2 C4 O12'
_cell... | data_RbSm(CO3)2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 8.9
_cell_length_b 9.68
_cell_length_c 7.32
_cell_angle_alpha 90.0
_cell_angle_beta 111.44
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural RbSm(CO3)2
_chemical_formula_sum 'Rb4 Sm4 C8 O24'
_cell_vol... | Rb
Rb 1 8.3
Sm 2 4.6 1 26
Sm 3 4.1 1 63 2 0
C 4 2.9 2 44 3 68
C 4 2.9 2 44 5 -180
C 3 2.9 1 44 4 -68
C 3 2.9 1 44 7 -180
O 3 2.4 2 48 7 83
O 3 2.4 9 85 5 -81
O 4 2.4 1 48 5 -83
O 4 2.4 11 85 7 81
O 8 1.3 3 55 10 57
O 7 1.3 3 55 9 57
O 6 1.3 4 55 12 -57
O 5 1.3 4 55 11 -57
O 8 1.3 13 116 3 5
O 7 1.3 14 116 4 -33
O 6 1.3... | Rb Rb Sm Sm C C C C O O O O O O O O O O O O | Rb Rb Sm Sm C C C C O O O O O O O O O O O O 6.57 6.57 7.32 104 104 94 | C2/c
Rb (2e) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Sm (2e) [O][Sm]([O])([O])([O])([O])[O].[O].[O]
O (4f) [C]=O
O (4f) [C]=O
O (4f) [C][O]
C (4f) [O]C(=O)[O] | C4O12Rb2Sm2 | Rb Rb Sm Sm C C C C O O O O O O O O O O O O 0 10 o o o 0 14 o - o 0 5 o - o 0 13 o - o 0 8 o - o 0 8 + - o 0 17 o o o 0 6 o o o 0 6 o - o 0 16 o o o 0 7 o o o 0 7 + o o 0 9 + - o 0 9 + o o 0 12 + o o 0 15 + o + 0 4 + o + 0 11 o o + 1 9 o o - 1 13 - o - 1 6 - o - 1 14 - o o 1 11 - o o 1 11 - + o 1 5 - o o 1 5 o o o 1 4 ... | 6.6 6.6 7.3
104 104 94
Rb
0.89 0.11 0.75
Rb
0.11 0.89 0.25
Sm
0.40 0.60 0.75
Sm
0.60 0.40 0.25
C
0.15 0.40 0.25
C
0.60 0.85 0.25
C
0.85 0.60 0.75
C
0.40 0.15 0.75
O
0.40 0.95 0.74
O
0.05 0.60 0.76
O
0.60 0.05 0.26
O
0.95 0.40 0.24
O
0.27 0.22 0.62
O
0.78 0.73 0.88
O
0.73 0.78 0.38
O
0.22 0.27 0.12
O
0.53 0.30 0.90
O
0.... | 1.236 | -7.548102 | -0.416161 | -0.504433 | -0.504433 | -0.486779 | -0.469124 | -0.460297 | -0.45147 | -0.433816 | -0.416161 |
mb-mp-gap-106070 | data_Sr3(AlP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71
_cell_length_b 8.36
_cell_length_c 8.36
_cell_angle_alpha 75.36
_cell_angle_beta 89.1
_cell_angle_gamma 89.1
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AlP2)2
_chemical_formula_sum 'Sr6 Al4 P8'
_cell_volume ... | data_Sr3(AlP2)2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 13.23
_cell_length_b 10.22
_cell_length_c 6.71
_cell_angle_alpha 90.0
_cell_angle_beta 91.14
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Sr3(AlP2)2
_chemical_formula_sum 'Sr12 Al8 P16'
_cell_vol... | Sr
Sr 1 4.3
Sr 1 8.2 2 75
Sr 3 4.3 1 75 2 180
Sr 1 3.8 3 28 4 -59
Sr 3 3.8 5 48 1 0
Al 6 3.5 5 59 4 -44
Al 5 3.7 3 45 4 -96
Al 5 3.5 6 59 2 44
Al 6 3.7 1 45 7 -82
P 9 2.4 5 61 1 -37
P 5 3.2 1 60 11 -110
P 9 2.4 2 54 6 -45
P 10 2.4 7 29 1 -13
P 7 2.4 4 54 5 45
P 8 2.4 9 29 3 13
P 6 3.2 3 60 13 -70
P 7 2.4 6 61 3 37 | Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P | Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 6.71 8.36 8.36 75 89 89 | C2/c
Sr (2e) [P][Sr][P].[P].[P].[P].[P]
P (4f) [Al]P([Sr])([Sr])([Sr])[Sr].[Al]
Al (4f) [P][Al]([P])([P])[P]
Sr (4f) [P][Al][P][Sr][P].[P].[P].[P]
P (4f) [Sr][Al]P1([Al])([Sr])[Sr][Sr]1 | Al4P8Sr6 | Sr Sr Sr Sr Sr Sr Al Al Al Al P P P P P P P P 0 15 o - o 0 17 o - + 0 11 o o o 0 11 + o o 0 4 o o o 0 10 o o o 0 8 o - o 0 13 o o o 0 9 o o o 1 9 o o + 1 12 o o o 1 10 o o o 1 10 + o o 1 8 o o o 1 11 + o o 1 16 o - + 1 4 + o o 1 14 + o + 2 15 o o o 2 7 o o o 2 16 - o o 2 16 o o o 2 6 o + o 2 17 o o o 2 5 o o o 2 10 o +... | 6.7 8.4 8.4
75 89 89
Sr
0.54 0.01 0.75
Sr
0.96 0.25 0.99
Sr
0.46 0.99 0.25
Sr
0.04 0.75 0.01
Sr
0.25 0.40 0.60
Sr
0.75 0.60 0.40
Al
0.42 0.42 0.17
Al
0.08 0.83 0.58
Al
0.58 0.58 0.83
Al
0.92 0.17 0.42
P
0.48 0.30 0.94
P
0.02 0.06 0.70
P
0.92 0.58 0.74
P
0.58 0.26 0.42
P
0.08 0.42 0.26
P
0.42 0.74 0.58
P
0.98 0.94 0.30
... | 5.87 | -0.251897 | 2.253779 | 0.045291 | 0.045291 | 0.486989 | 0.928686 | 1.149535 | 1.370384 | 1.812082 | 2.253779 |
mb-mp-gap-106071 | data_Be3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 3.7
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Ni
_chemical_formula_sum 'Be6 Ni2'
_cell_volume 67.59
_cell_... | data_Be3Ni
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 3.7
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Be3Ni
_chemical_formula_sum 'Be6 Ni2'
_cell_volume 67.59
_... | Be
Be 1 2.3
Be 1 2.3 2 60
Be 2 4.0 3 73 1 -151
Be 3 2.3 4 30 2 122
Be 2 2.3 5 45 4 45
Ni 2 2.3 3 60 1 -70
Ni 6 2.3 5 60 4 -70 | Be Be Be Be Be Be Ni Ni | Be Be Be Be Be Be Ni Ni 4.59 4.59 3.7 90 90 120 | P6_3/mmc
Ni (2d) [Be]1[Be][Be][Be]1.[Be]1[Be][Be][Be]1.[Be]1[Be][Be][Be]1.[Ni]
Be (6h) [Ni]1[Be][Ni][Be]1.[Ni][Be][Be][Be][Be][Be][Be][Be][Ni] | Be6Ni2 | Be Be Be Be Be Be Ni Ni 0 4 o - o 0 4 o - + 0 7 o - o 0 7 + o o 0 6 o o o 0 6 o o + 0 2 o o o 0 2 o - o 0 1 o o o 0 1 + o o 0 5 + o o 0 5 + o + 1 3 o - o 1 3 o - + 1 2 - - o 1 2 o o o 1 5 o o o 1 5 o o + 1 7 o o o 1 7 o - o 1 6 o o o 1 6 o o + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 + o o 2 4 o o o 2 4 o o + 2 3 + o o 2 3 + ... | 4.6 4.6 3.7
90 90 120
Be
0.83 0.17 0.75
Be
0.33 0.17 0.75
Be
0.83 0.67 0.75
Be
0.17 0.83 0.25
Be
0.67 0.83 0.25
Be
0.17 0.33 0.25
Ni
0.67 0.33 0.25
Ni
0.33 0.67 0.75 | 0.54 | -0.247923 | -0.817171 | 0.04559 | 0.04559 | -0.126962 | -0.299514 | -0.38579 | -0.472066 | -0.644619 | -0.817171 |
mb-mp-gap-106072 | data_Hf(TlTe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87
_cell_length_b 9.87
_cell_length_c 9.87
_cell_angle_alpha 98.37
_cell_angle_beta 98.37
_cell_angle_gamma 98.37
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(TlTe)4
_chemical_formula_sum 'Hf3 Tl12 Te12'
_cell_volu... | data_Hf(TlTe)4
_symmetry_space_group_name_H-M R-3
_cell_length_a 14.95
_cell_length_b 14.95
_cell_length_c 14.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural Hf(TlTe)4
_chemical_formula_sum 'Hf9 Tl36 Te36'
_cell_volu... | Hf
Hf 1 7.4
Hf 2 3.7 1 0
Tl 3 6.7 1 79 2 84
Tl 3 6.7 1 79 2 -146
Tl 3 6.7 1 79 2 -44
Tl 3 6.7 2 79 6 60
Tl 3 6.7 2 79 4 60
Tl 3 6.7 2 79 4 -60
Tl 5 3.8 3 32 2 -5
Tl 6 3.8 3 32 2 -5
Tl 4 3.8 3 32 2 -5
Tl 8 3.8 3 32 1 5
Tl 9 3.8 3 32 1 5
Tl 7 3.8 3 32 1 5
Te 5 3.3 10 60 7 5
Te 6 3.3 11 60 8 5
Te 4 3.3 12 60 9 5
Te 8 3.3 ... | Hf Hf Hf Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Te Te Te Te Te Te Te Te Te Te Te Te | Hf Hf Hf Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Te Te Te Te Te Te Te Te Te Te Te Te 9.87 9.87 9.87 98 98 98 | R-3
Hf (1b) [Te][Hf]([Te])([Te])([Te])([Te])[Te]
Hf (2c) [Te][Hf]([Te])([Te])([Te])([Te])[Te]
Te (6f) [Hf]1[Hf][Te]1.[Tl].[Tl].[Tl].[Tl].[Tl]
Te (6f) [Hf][Te][Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]
Tl (6f) [Te].[Te].[Te].[Te].[Te].[Te].[Te].[Tl].[Tl].[Tl].[Tl]
Tl (6f) [Te][Tl].[Te][Tl].[Te][Tl].[Te].[Te].[Te].[Tl].[Tl].[Tl] | Hf3Te12Tl12 | Hf Hf Hf Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Te Te Te Te Te Te Te Te Te Te Te Te 0 17 o - o 0 16 - o o 0 23 o o o 0 15 o o - 0 21 o o o 0 22 o o o 1 25 o o o 1 24 o o o 1 18 o o + 1 26 o o o 1 19 + o o 1 20 o + o 2 23 o o o 2 22 o o o 2 24 o o o 2 21 o o o 2 25 o o o 2 26 o o o 2 9 o o o 2 10 o o o 2 11 o o o 2 12 o o ... | 9.9 9.9 9.9
98 98 98
Hf
0.24 0.24 0.24
Hf
0.76 0.76 0.76
Hf
0.50 0.50 0.50
Tl
0.33 0.88 0.01
Tl
0.01 0.33 0.88
Tl
0.88 0.01 0.33
Tl
0.67 0.12 0.99
Tl
0.99 0.67 0.12
Tl
0.12 0.99 0.67
Tl
0.36 0.53 0.87
Tl
0.87 0.36 0.53
Tl
0.53 0.87 0.36
Tl
0.64 0.47 0.13
Tl
0.13 0.64 0.47
Tl
0.47 0.13 0.64
Te
0.29 0.20 0.96
Te
0.96 0.2... | 13.152 | -0.107662 | 6.4494 | 0.056158 | 0.056158 | 1.334807 | 2.613455 | 3.252779 | 3.892103 | 5.170752 | 6.4494 |
mb-mp-gap-106077 | data_PrP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.49
_cell_length_c 9.63
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 102.02
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrP5
_chemical_formula_sum 'Pr2 P10'
_cell_volume 263.1
_cell_... | data_PrP5
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 5.08
_cell_length_b 9.63
_cell_length_c 5.49
_cell_angle_alpha 90.0
_cell_angle_beta 102.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural PrP5
_chemical_formula_sum 'Pr2 P10'
_cell_volume 263.1
_cel... | Pr
Pr 1 6.9
P 1 3.1 2 66
P 2 3.1 1 66 3 180
P 3 2.2 2 21 1 -171
P 4 2.2 2 108 5 -98
P 4 2.2 6 88 1 -18
P 3 2.2 5 88 1 -108
P 5 2.2 2 42 7 -31
P 6 2.2 4 111 2 16
P 7 2.2 9 41 1 -46
P 8 2.2 3 111 1 -16 | Pr Pr P P P P P P P P P P | Pr Pr P P P P P P P P P P 5.08 5.49 9.63 90 90 102 | P2_1/m
P (2e) [P][P]([Pr])([Pr])[P]
Pr (2e) [P][Pr]([P])([P])([P])([P])[P].[P].[P]
P (4f) [P]P([P])[P]
P (4f) [P][P][P] | P10Pr2 | Pr Pr P P P P P P P P P P 0 7 - - o 0 4 - - o 0 11 - o o 0 8 - o o 0 2 o - o 0 2 o o o 0 9 o o - 0 10 o o o 1 8 o o o 1 11 o o + 1 3 o o o 1 3 o + o 1 10 + o o 1 9 + o o 1 6 + + o 1 5 + + o 2 7 o o o 2 4 o o o 3 6 o o o 3 5 o o o 4 6 o + o 4 8 o o o 5 9 o o o 5 7 o - + 6 10 o o o 7 11 o o o 8 10 o o o 9 11 o o + | 5.1 5.5 9.6
90 90 102
Pr
0.01 0.35 0.25
Pr
0.99 0.65 0.75
P
0.29 0.90 0.25
P
0.71 0.10 0.75
P
0.61 0.95 0.41
P
0.39 0.05 0.91
P
0.39 0.05 0.59
P
0.61 0.95 0.09
P
0.71 0.60 0.47
P
0.29 0.40 0.97
P
0.29 0.40 0.53
P
0.71 0.60 0.03 | 3.07 | -0.38447 | 0.640522 | 0.035302 | 0.035302 | 0.156346 | 0.27739 | 0.337912 | 0.398434 | 0.519478 | 0.640522 |
mb-mp-gap-106078 | data_DyB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96
_cell_length_b 11.54
_cell_length_c 3.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB4Ru
_chemical_formula_sum 'Dy4 B16 Ru4'
_cell_volume 244.8... | data_DyB4Ru
_symmetry_space_group_name_H-M Pbam
_cell_length_a 5.96
_cell_length_b 11.54
_cell_length_c 3.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 55
_chemical_formula_structural DyB4Ru
_chemical_formula_sum 'Dy4 B16 Ru4'
_cell_volume 244.8... | Dy
Dy 1 9.9
Dy 1 3.8 2 31
Dy 3 3.8 2 47 1 66
B 3 2.7 1 47 4 116
B 4 2.7 2 19 3 168
B 3 2.8 5 73 4 113
B 4 2.8 6 73 3 113
B 5 1.8 3 71 1 -71
B 6 1.8 4 71 2 -2
B 7 1.8 5 27 3 -126
B 8 1.8 6 27 4 -126
B 9 1.8 4 25 3 108
B 13 1.8 10 27 3 40
B 11 1.8 5 106 7 180
B 12 1.8 6 106 8 -180
B 5 1.8 1 67 15 -47
B 6 1.8 2 67 16 47
B... | Dy Dy Dy Dy B B B B B B B B B B B B B B B B Ru Ru Ru Ru | Dy Dy Dy Dy B B B B B B B B B B B B B B B B Ru Ru Ru Ru 5.96 11.54 3.56 90 90 90 | Pbam
Dy (4g) [Ru]1B2[B]B3[Ru]B4B5B1B1[Ru@@]67B2B6[B@]26[Dy]5[B@]5(B17)B4[Ru@@]65B32
Ru (4g) [Ru]1B2[B][B@]34[B@]56B2[Ru]2735B3B1[B][B@]2([B@]73[Dy]6)[Dy]4
B (4h) [B][B@@]12[B][Ru]B2[Ru]1
B (4h) [B][B@]12[B][Ru]B2[Ru]1
B (4h) [B][B]12[Ru]3B1[Ru]B23
B (4h) [Ru]B1[Ru][Ru]2B3B1B2[Ru]3 | B16Dy4Ru4 | Dy Dy Dy Dy B B B B B B B B B B B B B B B B Ru Ru Ru Ru 0 14 - o - 0 14 - o o 0 22 - o - 0 22 o o - 0 10 - o - 0 10 - o o 0 6 - o - 0 6 - o o 0 16 o o - 0 16 o o o 0 23 o - - 0 15 o - - 0 15 o - o 0 8 o o - 0 8 o o o 0 4 o o - 0 4 o o o 0 20 o o o 1 21 o o o 1 9 o o o 1 9 o o + 1 5 o o o 1 5 o o + 1 22 o + o 1 14 o + o... | 6.0 11.5 3.6
90 90 89
Dy
0.13 0.15 0.00
Dy
0.87 0.85 1.00
Dy
0.63 0.35 0.00
Dy
0.37 0.65 0.00
B
0.48 0.19 0.50
B
0.52 0.81 0.50
B
0.98 0.31 0.50
B
0.02 0.69 0.50
B
0.29 0.31 0.50
B
0.71 0.69 0.50
B
0.79 0.19 0.50
B
0.21 0.81 0.50
B
0.36 0.47 0.50
B
0.64 0.53 0.50
B
0.86 0.03 0.50
B
0.14 0.97 0.50
B
0.39 0.05 0.50
B
0.6... | 3.132 | -2.326033 | 0.676244 | -0.110982 | -0.110982 | 0.046463 | 0.203908 | 0.282631 | 0.361354 | 0.518799 | 0.676244 |
mb-mp-gap-106079 | data_CsPb2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27
_cell_length_b 8.27
_cell_length_c 9.64
_cell_angle_alpha 115.4
_cell_angle_beta 115.4
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPb2Cl5
_chemical_formula_sum 'Cs2 Pb4 Cl10'
_cell_volume ... | data_CsPb2Cl5
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 8.27
_cell_length_b 8.27
_cell_length_c 15.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 140
_chemical_formula_structural CsPb2Cl5
_chemical_formula_sum 'Cs4 Pb8 Cl20'
_cell_volume... | Cs
Cs 1 5.8
Pb 2 4.9 1 79
Pb 3 4.3 2 64 1 52
Pb 3 4.3 2 64 4 104
Pb 4 4.3 5 45 2 90
Cl 4 3.1 1 51 3 97
Cl 4 3.1 3 45 6 0
Cl 4 2.8 3 49 7 63
Cl 3 2.8 5 49 8 -117
Cl 6 2.8 4 49 8 -117
Cl 5 2.8 6 49 8 -117
Cl 1 3.7 7 122 9 -138
Cl 1 3.7 13 74 9 -39
Cl 1 3.7 13 74 14 -124
Cl 1 3.7 2 38 15 -26 | Cs Cs Pb Pb Pb Pb Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl | Cs Cs Pb Pb Pb Pb Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 8.27 8.27 9.64 115 115 90 | I4/mcm
Cs (2a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (2c) Cl[Pb]Cl.Cl[Pb]Cl.Cl[Pb]Cl.Cl[Pb]Cl.[Cl].[Cs].[Cs]
Pb (4h) Cl[Pb]Cl.[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (8l) Cl[Cs].Cl[Cs].Cl[Pb].[Cl].[Pb].[Pb] | Cl10Cs2Pb4 | Cs Cs Pb Pb Pb Pb Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 6 o o o 0 11 - - o 0 9 - o o 0 14 o o o 0 10 o - o 0 13 o o o 0 12 o o o 0 15 o o o 0 8 o o o 0 7 o o + 1 7 o o o 1 15 o o o 1 8 o o o 1 11 o o o 1 10 o o o 1 13 o + o 1 9 o o o 1 14 + o o 1 12 + + o 1 6 + + + 2 12 o o - 2 15 o - - 2 7 o o o 2 8 o o o 2 6 + o o 2 11 o -... | 8.3 8.3 9.6
115 115 90
Cs
0.25 0.25 0.50
Cs
0.75 0.75 0.50
Pb
0.67 0.17 0.00
Pb
0.17 0.33 0.00
Pb
0.83 0.67 0.00
Pb
0.33 0.83 0.00
Cl
0.00 0.00 0.00
Cl
0.50 0.50 0.00
Cl
0.47 0.28 0.24
Cl
0.97 0.47 0.24
Cl
0.28 0.78 0.24
Cl
0.78 0.97 0.24
Cl
0.22 0.03 0.76
Cl
0.72 0.22 0.76
Cl
0.03 0.53 0.76
Cl
0.53 0.72 0.76 | 5.012 | -0.092667 | 1.759431 | 0.057288 | 0.057288 | 0.397717 | 0.738145 | 0.90836 | 1.078574 | 1.419003 | 1.759431 |
mb-mp-gap-106080 | data_TmCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 3.42
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCu
_chemical_formula_sum 'Tm1 Cu1'
_cell_volume 39.83
_cell_fo... | data_TmCu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 3.42
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural TmCu
_chemical_formula_sum 'Tm1 Cu1'
_cell_volume 39.83
_cell_... | Tm
Cu 1 3.0 | Tm Cu | Tm Cu 3.42 3.42 3.42 90 90 90 | Pm-3m
Cu (1a) [Cu@@]123[Tm]4567[Tm]89%101[Tm]1%11%122[Tm]2%1334[Cu@]35[Tm]45%14%15[Cu@@]68[Tm]68%14([Cu]79124)[Cu@@]%10%11[Tm]126[Cu@@]%12%13[Tm]351[Cu@@]%1582
Tm (1b) [Cu]12[Tm@]34[Cu]5[Tm@@]61[Cu@@]17[Tm@]85[Cu@@]53[Tm]39%101[Cu@@]14[Tm@@]42[Cu@@]63[Tm@@]27[Cu@@]94[Tm@@]51[Cu@]8%102 | CuTm | Tm Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | 3.4 3.4 3.4
90 90 90
Tm
0.50 0.50 0.50
Cu
0.00 0.00 0.00 | 0.011 | -0.011833 | -1.121961 | 0.063378 | 0.063378 | -0.17369 | -0.410758 | -0.529292 | -0.647825 | -0.884893 | -1.121961 |
mb-mp-gap-106083 | data_CaTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66
_cell_length_b 6.45
_cell_length_c 6.48
_cell_angle_alpha 105.06
_cell_angle_beta 90.0
_cell_angle_gamma 106.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTcN3
_chemical_formula_sum 'Ca2 Tc2 N6'
_cell_volume 140... | data_CaTcN3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 12.37
_cell_length_b 3.66
_cell_length_c 6.48
_cell_angle_alpha 90.0
_cell_angle_beta 105.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural CaTcN3
_chemical_formula_sum 'Ca4 Tc4 N12'
_cell_volume 281... | Ca
Ca 1 3.8
Tc 1 3.3 2 64
Tc 2 3.3 1 64 3 180
N 3 1.8 2 30 1 60
N 3 2.0 5 114 1 -80
N 4 2.0 1 106 2 -174
N 4 1.8 1 30 2 -60
N 3 2.0 6 88 5 118
N 4 2.0 7 88 8 116 | Ca Ca Tc Tc N N N N N N | Ca Ca Tc Tc N N N N N N 3.66 6.45 6.48 105 90 106 | C2/m
N (2i) [Ca]N([Tc])[Ca]
N (2i) [Ca][N]12[Tc][N][Tc]2[N][Tc]1
Ca (2i) [N][Ca][N].[N].[N].[N].[N]
N (2i) [N][N]
Tc (2i) [N][Tc]([N])([N])([N])[N] | Ca2N6Tc2 | Ca Ca Tc Tc N N N N N N 0 7 - o o 0 7 o o o 0 8 o + o 0 8 + + o 0 9 o o + 0 4 o o o 1 6 - - o 1 6 o - o 1 7 o o o 1 5 o o - 1 4 o o o 1 4 + o o 2 9 o o + 2 5 - o o 2 5 o o o 2 8 o o o 2 4 o o o 3 9 o o o 3 9 + o o 3 6 o o o 3 5 o o - 3 7 o o o 6 8 + + - | 3.7 6.4 6.5
105 90 106
Ca
0.38 0.76 0.67
Ca
0.62 0.24 0.33
Tc
0.15 0.31 0.85
Tc
0.85 0.69 0.15
N
0.16 0.31 0.58
N
0.68 0.36 0.99
N
1.00 0.99 0.10
N
0.84 0.69 0.42
N
0.00 0.01 0.90
N
0.32 0.64 0.01 | 0.986 | -0.764767 | -0.560202 | 0.006649 | 0.006649 | -0.106721 | -0.220091 | -0.276776 | -0.333461 | -0.446832 | -0.560202 |
mb-mp-gap-106084 | data_YReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.4
_cell_length_b 5.63
_cell_length_c 7.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReN3
_chemical_formula_sum 'Y4 Re4 N12'
_cell_volume 234.99
_ce... | data_YReN3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 5.63
_cell_length_b 7.72
_cell_length_c 5.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural YReN3
_chemical_formula_sum 'Y4 Re4 N12'
_cell_volume 234.99
_ce... | Y
Y 1 3.8
Y 2 5.2 1 87
Y 3 3.8 1 55 2 -180
Re 3 3.1 1 0 2 -80
Re 4 3.1 5 117 3 -116
Re 2 3.1 3 39 5 -178
Re 3 3.1 4 55 5 -97
N 5 2.0 4 52 1 -17
N 2 2.6 7 89 5 86
N 2 2.4 1 42 10 -61
N 8 2.0 5 13 3 -79
N 10 3.8 5 61 3 -63
N 7 2.0 5 15 2 89
N 8 2.0 4 47 3 58
N 6 2.0 8 15 4 89
N 5 2.0 4 47 3 -58
N 12 3.4 16 76 9 -81
N 5 2... | Y Y Y Y Re Re Re Re N N N N N N N N N N N N | Y Y Y Y Re Re Re Re N N N N N N N N N N N N 5.4 5.63 7.72 90 90 90 | Pnma
Re (4b) [N][Re]([N])([N])([N])([N])[N]
Y (4c) [N][Y]([N])([N])([N])([N])[N].[N].[N]
N (4c) [Y][N]([Re])([Re])[Y]
N (8d) [Y][N]1([Y])[Re][Y][Re]1 | N12Re4Y4 | Y Y Y Y Re Re Re Re N N N N N N N N N N N N 0 10 o o o 0 18 o o o 0 9 o + o 0 13 o + o 0 15 o o - 0 19 o o o 0 8 o o o 0 12 o + o 1 12 - o o 1 14 - o - 1 16 - o o 1 19 - o o 1 9 o o o 1 13 o o o 1 10 o o o 1 18 o o o 2 17 o - o 2 13 o o o 2 11 o o o 2 9 o o + 2 8 o - o 2 15 o - o 2 16 o o o 2 14 o o o 3 16 o o o 3 14 o... | 5.4 5.6 7.7
90 89 89
Y
0.49 0.94 0.25
Y
0.01 0.44 0.25
Y
0.51 0.06 0.75
Y
0.99 0.56 0.75
Re
0.50 0.50 0.50
Re
1.00 1.00 1.00
Re
0.00 0.00 0.50
Re
0.50 0.50 1.00
N
0.70 0.80 0.54
N
0.30 0.20 0.04
N
0.20 0.70 0.04
N
0.42 0.48 0.75
N
0.92 0.02 0.25
N
0.30 0.20 0.46
N
0.80 0.30 0.96
N
0.70 0.80 0.96
N
0.80 0.30 0.54
N
0.08... | 1.38 | -0.88047 | -0.333194 | -0.002068 | -0.002068 | -0.068293 | -0.134518 | -0.167631 | -0.200743 | -0.266969 | -0.333194 |
mb-mp-gap-106085 | data_Ba5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14
_cell_length_b 10.14
_cell_length_c 7.91
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Sb3
_chemical_formula_sum 'Ba10 Sb6'
_cell_volume 703.78... | data_Ba5Sb3
_symmetry_space_group_name_H-M P6_3/mcm
_cell_length_a 10.14
_cell_length_b 10.14
_cell_length_c 7.91
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 193
_chemical_formula_structural Ba5Sb3
_chemical_formula_sum 'Ba10 Sb6'
_cell_volume 7... | Ba
Ba 1 6.3
Ba 1 4.7 2 72
Ba 1 4.5 3 62 2 -169
Ba 3 6.3 1 72 4 -80
Ba 4 6.3 3 72 5 -89
Ba 2 4.3 3 40 5 -7
Ba 6 4.3 3 40 7 -80
Ba 8 4.0 6 63 3 52
Ba 7 4.0 2 63 3 52
Sb 4 3.6 9 55 6 50
Sb 3 3.6 7 55 10 69
Sb 3 3.5 2 20 10 -134
Sb 1 3.6 7 55 2 -50
Sb 1 3.5 4 50 5 0
Sb 3 3.5 6 20 8 134 | Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sb Sb Sb Sb Sb Sb | Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sb Sb Sb Sb Sb Sb 10.14 10.14 7.91 90 90 120 | P6_3/mcm
Ba (4d) [Sb]1=[Ba][Sb]2[Ba][Sb]([Ba]1)[Ba]2.[Ba][Sb]1[Ba][Sb]2[Ba][Sb]([Ba]1)[Ba]2
Sb (6g) [Ba][Ba][Ba][Ba][Sb]1[Ba][Ba][Ba][Ba]1.[Ba]
Ba (6g) [Ba][Sb]([Ba][Sb]1[Ba][Ba][Sb]([Ba]1)[Ba][Sb]1[Ba][Ba][Sb]([Ba]1)[Ba])[Ba] | Ba10Sb6 | Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Sb Sb Sb Sb Sb Sb 0 10 - o o 0 12 o o o 0 12 o o + 0 8 - o o 0 13 o o o 0 7 - o + 0 3 o o o 0 4 - - o 0 6 o o o 0 9 o o + 0 14 o o o 1 7 - o o 1 11 - o o 1 8 - o o 1 5 - + o 1 9 o o o 1 13 o o - 1 13 o o o 1 6 o o o 1 12 o o o 1 15 o + o 1 2 o + o 2 5 - o o 2 9 o o o 2 6 o o o 2 12 o o o 2... | 10.1 10.1 7.9
90 90 119
Ba
0.00 0.26 0.75
Ba
0.00 0.74 0.25
Ba
0.26 0.26 0.25
Ba
0.26 0.00 0.75
Ba
0.74 0.74 0.75
Ba
0.74 0.00 0.25
Ba
0.33 0.67 0.50
Ba
0.67 0.33 0.00
Ba
0.67 0.33 0.50
Ba
0.33 0.67 0.00
Sb
0.61 0.00 0.75
Sb
0.61 0.61 0.25
Sb
0.00 0.39 0.25
Sb
0.00 0.61 0.75
Sb
0.39 0.39 0.75
Sb
0.39 0.00 0.25 | 6.334 | -0.031758 | 2.521119 | 0.061877 | 0.061877 | 0.553725 | 1.045574 | 1.291498 | 1.537422 | 2.029271 | 2.521119 |
mb-mp-gap-106086 | data_LiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78
_cell_length_b 7.55
_cell_length_c 7.55
_cell_angle_alpha 81.56
_cell_angle_beta 67.47
_cell_angle_gamma 67.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGe
_chemical_formula_sum 'Li8 Ge8'
_cell_volume 280.96
_cel... | data_LiGe
_symmetry_space_group_name_H-M I4_1/a
_cell_length_a 9.86
_cell_length_b 9.86
_cell_length_c 5.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 88
_chemical_formula_structural LiGe
_chemical_formula_sum 'Li16 Ge16'
_cell_volume 561.92
_ce... | Li
Li 1 7.3
Li 1 3.2 2 64
Li 1 3.1 3 107 2 90
Li 2 3.2 3 30 1 -63
Li 1 3.2 4 61 3 -96
Li 5 3.2 1 58 4 65
Li 5 3.1 2 61 3 11
Ge 6 2.7 1 55 3 37
Ge 9 2.6 1 70 3 84
Ge 5 2.7 1 30 8 -27
Ge 11 2.6 10 36 3 -79
Ge 2 2.7 5 55 7 -37
Ge 13 2.6 5 70 7 -84
Ge 11 2.7 1 59 5 0
Ge 15 2.6 14 36 7 79 | Li Li Li Li Li Li Li Li Ge Ge Ge Ge Ge Ge Ge Ge | Li Li Li Li Li Li Li Li Ge Ge Ge Ge Ge Ge Ge Ge 5.78 7.55 7.55 81 67 67 | I4_1/a
Ge (8f) [Li][Ge][Ge]([Ge]([Li])[Li])([Ge][Li])[Li].[Li].[Li]
Li (8f) [Li][Ge][Ge]([Ge][Ge][Ge]([Li])[Li])([Li])[Li].[Li][Ge][Ge].[Li] | Ge8Li8 | Li Li Li Li Li Li Li Li Ge Ge Ge Ge Ge Ge Ge Ge 0 9 o o o 0 8 o o o 0 8 + o o 0 4 o - o 0 5 o o o 0 13 o - o 0 2 o o o 0 3 o o o 0 6 - o o 0 1 o - o 0 12 o - o 0 10 o o o 0 14 o o o 1 7 o o o 1 2 + o o 1 12 o o o 1 4 o o o 1 11 o + o 1 9 o + o 1 9 + + o 1 15 + o - 1 13 + o - 1 5 + + - 1 3 + + - 1 8 + + o 2 3 o o - 2 10... | 5.8 7.5 7.5
81 67 67
Li
0.46 0.19 0.53
Li
1.00 0.97 0.19
Li
0.16 0.53 0.31
Li
0.19 0.31 0.97
Li
0.54 0.81 0.47
Li
0.00 0.03 0.81
Li
0.84 0.47 0.69
Li
0.81 0.69 0.03
Ge
0.06 0.16 0.45
Ge
0.50 0.05 0.16
Ge
0.72 0.45 0.34
Ge
0.66 0.34 0.05
Ge
0.94 0.84 0.55
Ge
0.50 0.95 0.84
Ge
0.28 0.55 0.66
Ge
0.34 0.66 0.95 | 3.232 | -0.177062 | 0.733861 | 0.050929 | 0.050929 | 0.187516 | 0.324102 | 0.392395 | 0.460688 | 0.597274 | 0.733861 |
mb-mp-gap-106087 | data_Hf5ZnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.6
_cell_length_b 8.6
_cell_length_c 5.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5ZnSb3
_chemical_formula_sum 'Hf10 Zn2 Sb6'
_cell_volume 37... | data_Hf5ZnSb3
_symmetry_space_group_name_H-M P6_3/mcm
_cell_length_a 8.6
_cell_length_b 8.6
_cell_length_c 5.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 193
_chemical_formula_structural Hf5ZnSb3
_chemical_formula_sum 'Hf10 Zn2 Sb6'
_cell_volume... | Hf
Hf 1 6.9
Hf 1 5.5 2 82
Hf 3 4.9 1 83 2 119
Hf 3 3.7 1 61 4 -80
Hf 5 3.7 3 66 2 -10
Hf 3 3.5 5 58 1 -44
Hf 6 3.5 1 38 5 -159
Hf 8 2.9 6 66 5 36
Hf 7 2.9 3 66 1 54
Zn 3 2.7 6 43 5 -163
Zn 5 2.7 3 47 6 -54
Sb 5 2.9 2 21 9 138
Sb 6 2.9 3 47 1 0
Sb 3 3.0 7 55 10 -72
Sb 5 2.9 4 21 7 -138
Sb 5 3.0 9 55 7 -46
Sb 6 3.0 8 55 ... | Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Sb Sb Sb Sb Sb Sb | Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Sb Sb Sb Sb Sb Sb 8.6 8.6 5.79 90 90 120 | P6_3/mcm
Zn (2b) [Zn]12[Hf@]34[Hf@@]56[Hf@@]72[Zn]2845[Hf@@]41[Hf@@]32[Zn]6[Hf@@]784
Hf (4d) [Hf]12[Sb]3[Hf@@]45[Hf]678[Sb]1[Hf@]7([Sb]48)[Hf@]14[Sb]7[Hf@@]82[Sb]2[Hf]918([Hf@@]367)[Hf@@]52[Sb]49
Sb (6g) [Sb]12[Hf]345[Hf]671[Hf]182[Hf@]24[Hf]493[Hf]356[Hf]569[Hf]71([Hf@@]85[Sb]46)[Sb]23
Hf (6g) [Zn][Hf]123([Zn])[Sb]4[H... | Hf10Sb6Zn2 | Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zn Zn Sb Sb Sb Sb Sb Sb 0 16 o o - 0 16 o o o 0 13 o o o 0 17 o + o 0 14 + o o 0 10 + + o 0 11 + + o 0 6 o o o 0 7 o o o 0 8 o o o 0 9 o o o 1 17 o o o 1 17 o o + 1 12 o o o 1 16 o - o 1 11 + o o 1 10 + o + 1 15 + o o 1 6 o - o 1 7 o o + 1 8 o o o 1 9 o - + 2 17 - o o 2 15 o o - 2 15 o o o... | 8.6 8.6 5.8
90 90 120
Hf
0.73 0.73 0.25
Hf
0.73 0.00 0.75
Hf
0.00 0.27 0.25
Hf
0.00 0.73 0.75
Hf
0.27 0.27 0.75
Hf
0.27 0.00 0.25
Hf
0.33 0.67 0.50
Hf
0.67 0.33 0.00
Hf
0.67 0.33 0.50
Hf
0.33 0.67 0.00
Zn
0.00 0.00 0.00
Zn
0.00 0.00 0.50
Sb
0.39 0.00 0.75
Sb
0.39 0.39 0.25
Sb
0.00 0.61 0.25
Sb
0.00 0.39 0.75
Sb
0.61 0.... | 3.662 | -0.132185 | 0.981611 | 0.05431 | 0.05431 | 0.239771 | 0.425231 | 0.517961 | 0.610691 | 0.796151 | 0.981611 |
mb-mp-gap-106088 | data_NdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95
_cell_length_b 5.92
_cell_length_c 8.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi
_chemical_formula_sum 'Nd4 Si4'
_cell_volume 193.09
_cell_f... | data_NdSi
_symmetry_space_group_name_H-M Pnma
_cell_length_a 8.26
_cell_length_b 3.95
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural NdSi
_chemical_formula_sum 'Nd4 Si4'
_cell_volume 193.09
_cell_f... | Nd
Nd 1 3.8
Nd 1 3.7 2 72
Nd 2 3.7 1 72 3 -180
Si 3 3.1 2 44 1 -72
Si 4 3.1 1 44 2 72
Si 1 3.1 3 56 6 82
Si 2 3.1 4 56 5 -82 | Nd Nd Nd Nd Si Si Si Si | Nd Nd Nd Nd Si Si Si Si 3.95 5.92 8.26 90 90 90 | Pnma
Si (4c) [Nd]123[Nd]456[Nd]783[Nd]34[Si]496[Nd]6%101[Nd]1%112[Si]5746[Si]83%11[Nd]9%101
Nd (4c) [Nd]12[Nd]3[Si]452[Nd]2678[Si@@]91[Si]1%106[Si@@]32[Nd@]2%10[Nd@@]91[Si@@]17[Nd@]35[Nd@]54[Si@@]82[Si@]135 | Nd4Si4 | Nd Nd Nd Nd Si Si Si Si 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 4 o o o 2 4 + o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 o + o 2 5 o + o 3 6 - ... | 3.9 5.9 8.3
90 90 90
Nd
0.25 0.39 0.68
Nd
0.75 0.61 0.32
Nd
0.75 0.89 0.82
Nd
0.25 0.11 0.18
Si
0.25 0.88 0.54
Si
0.75 0.12 0.46
Si
0.75 0.38 0.96
Si
0.25 0.62 0.04 | 0.581515 | -0.040339 | -0.793252 | 0.06123 | 0.06123 | -0.109666 | -0.280562 | -0.366011 | -0.451459 | -0.622355 | -0.793252 |
mb-mp-gap-106089 | data_PrSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97
_cell_length_b 5.97
_cell_length_c 8.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi
_chemical_formula_sum 'Pr4 Si4'
_cell_volume 197.64
_cell_f... | data_PrSi
_symmetry_space_group_name_H-M Pnma
_cell_length_a 8.34
_cell_length_b 3.97
_cell_length_c 5.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural PrSi
_chemical_formula_sum 'Pr4 Si4'
_cell_volume 197.64
_cell_f... | Pr
Pr 1 3.8
Pr 1 3.8 2 72
Pr 2 3.8 1 72 3 180
Si 3 3.1 2 44 1 -73
Si 4 3.1 1 44 2 73
Si 1 3.1 3 56 6 82
Si 2 3.1 4 56 5 -82 | Pr Pr Pr Pr Si Si Si Si | Pr Pr Pr Pr Si Si Si Si 3.97 5.97 8.34 90 90 90 | Pnma
Si (4c) [Pr]123[Pr]456[Pr]783[Pr]34[Si]496[Pr]6%101[Pr]1%112[Si]5746[Si]83%11[Pr]9%101
Pr (4c) [Pr]12[Pr]3[Si]452[Pr]2678[Si@@]91[Si]1%106[Si@@]32[Pr@]2%10[Pr@@]91[Si@@]17[Pr@]35[Pr@]54[Si@@]82[Si@]135 | Pr4Si4 | Pr Pr Pr Pr Si Si Si Si 0 5 - o o 0 5 o o o 0 6 - o o 0 6 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 4 o - o 0 4 o o o 0 7 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 6 o o - 1 5 o o o 1 5 o + o 2 4 o o o 2 4 + o o 2 7 o o + 2 7 + o + 2 6 o o o 2 6 o + o 2 5 o + o 3 6 - ... | 4.0 6.0 8.3
90 90 90
Pr
0.25 0.39 0.68
Pr
0.75 0.61 0.32
Pr
0.75 0.89 0.82
Pr
0.25 0.11 0.18
Si
0.25 0.88 0.53
Si
0.75 0.12 0.47
Si
0.75 0.38 0.97
Si
0.25 0.62 0.03 | 0.581515 | -0.035047 | -0.793252 | 0.061629 | 0.061629 | -0.109347 | -0.280323 | -0.365811 | -0.451299 | -0.622276 | -0.793252 |
mb-mp-gap-106090 | data_FeAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.1
_cell_length_b 3.1
_cell_length_c 6.48
_cell_angle_alpha 76.17
_cell_angle_beta 76.17
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeAuO2
_chemical_formula_sum 'Fe1 Au1 O2'
_cell_volume 51.72
_... | data_FeAuO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.1
_cell_length_b 3.1
_cell_length_c 18.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural FeAuO2
_chemical_formula_sum 'Fe3 Au3 O6'
_cell_volume 155.16... | Fe
Au 1 4.7
O 2 2.1 1 131
O 2 2.1 1 49 3 180 | Fe Au O O | Fe Au O O 3.1 3.1 6.48 76 76 60 | R-3m
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Au (1b) [O][Au][O]
O (2c) [Fe]O[Fe].[Fe].[Au] | AuFeO2 | Fe Au O O 0 3 - - o 0 3 - o o 0 3 o - o 0 2 - o - 0 2 o - - 0 2 o o - 1 2 o o o 1 3 o o o | 3.1 3.1 6.5
76 76 59
Fe
0.00 0.00 0.00
Au
0.50 0.50 0.50
O
0.39 0.39 0.84
O
0.61 0.61 0.16 | 0.172 | -0.133139 | -1.029199 | 0.054239 | 0.054239 | -0.162449 | -0.379136 | -0.48748 | -0.595824 | -0.812511 | -1.029199 |
mb-mp-gap-106091 | data_CsAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35
_cell_length_b 6.16
_cell_length_c 6.86
_cell_angle_alpha 90.0
_cell_angle_beta 67.06
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuO2
_chemical_formula_sum 'Cs2 Au2 O4'
_cell_volume 208.05... | data_CsAuO2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 5.35
_cell_length_b 12.63
_cell_length_c 6.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural CsAuO2
_chemical_formula_sum 'Cs4 Au4 O8'
_cell_volume 416.09... | Cs
Cs 1 4.3
Au 2 3.9 1 70
Au 1 3.9 2 70 3 180
O 2 3.3 4 71 1 -102
O 3 2.0 2 50 1 41
O 4 2.0 1 50 5 0
O 6 3.0 1 62 3 133 | Cs Cs Au Au O O O O | Cs Cs Au Au O O O O 5.35 6.16 6.86 90 67 90 | Cmcm
Au (2c) [O][Au]([O])([O])[O]
Cs (2c) [O][Au][O].[O][Au][O].[O][Cs].[O]
O (4f) [Au]O[Au] | Au2Cs2O4 | Cs Cs Au Au O O O O 0 5 - o o 0 5 o o o 0 6 o o o 0 3 o o - 0 3 + o - 0 7 - o o 0 7 o o o 0 4 o + o 1 4 o o o 1 4 + o o 1 6 o o o 1 6 + o o 1 2 - o + 1 2 o o + 1 7 o - o 1 5 o o o 2 7 o - o 2 5 o o o 2 4 + o - 2 6 + o - 3 5 - o + 3 7 - o + 3 6 o o o 3 4 o + o | 5.3 6.2 6.9
90 67 90
Cs
0.31 0.75 0.38
Cs
0.69 0.25 0.62
Au
1.00 0.25 0.00
Au
0.00 0.75 1.00
O
0.11 0.00 0.79
O
0.89 0.50 0.21
O
0.11 0.50 0.79
O
0.89 1.00 0.21 | 0.408 | -0.04071 | -0.893224 | 0.061203 | 0.061203 | -0.129683 | -0.320568 | -0.416011 | -0.511454 | -0.702339 | -0.893224 |
mb-mp-gap-106092 | data_RbAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79
_cell_length_b 6.06
_cell_length_c 6.7
_cell_angle_alpha 90.0
_cell_angle_beta 69.07
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAgO2
_chemical_formula_sum 'Rb2 Ag2 O4'
_cell_volume 181.59
... | data_RbAgO2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.79
_cell_length_b 12.51
_cell_length_c 6.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural RbAgO2
_chemical_formula_sum 'Rb4 Ag4 O8'
_cell_volume 363.18... | Rb
Rb 1 4.1
Ag 1 3.7 2 72
Ag 2 3.7 1 72 3 180
O 2 3.0 3 73 1 106
O 1 3.0 4 73 2 -106
O 4 2.0 2 49 6 0
O 3 2.0 1 49 5 0 | Rb Rb Ag Ag O O O O | Rb Rb Ag Ag O O O O 4.79 6.06 6.7 90 69 90 | Cmcm
Ag (2c) [O][Ag]([O])([O])[O]
Rb (2c) [O][Rb].[O].[O].[O].[O].[O]
O (4f) [Ag]O[Ag].[Rb] | Ag2O4Rb2 | Rb Rb Ag Ag O O O O 0 5 - o o 0 5 o o o 0 4 o - o 0 2 o o - 0 2 + o - 0 6 - o o 0 6 o o o 0 7 o o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 3 - o + 1 3 o o + 1 6 o o o 1 5 o + o 2 5 - o + 2 6 - o + 2 4 o - o 2 7 o o o 3 6 o o o 3 5 o + o 3 7 + o - 3 4 + o - | 4.8 6.1 6.7
90 69 90
Rb
0.30 0.25 0.40
Rb
0.70 0.75 0.60
Ag
0.00 0.25 0.99
Ag
1.00 0.75 0.01
O
0.11 0.99 0.78
O
0.89 0.01 0.22
O
0.89 0.49 0.22
O
0.11 0.51 0.78 | 0.392 | -0.141627 | -0.902443 | 0.053599 | 0.053599 | -0.137609 | -0.328818 | -0.424422 | -0.520026 | -0.711235 | -0.902443 |
mb-mp-gap-106093 | data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39
_cell_length_b 6.02
_cell_length_c 6.49
_cell_angle_alpha 90.0
_cell_angle_beta 70.23
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgO2
_chemical_formula_sum 'K2 Ag2 O4'
_cell_volume 161.29
_c... | data_KAgO2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.39
_cell_length_b 12.21
_cell_length_c 6.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural KAgO2
_chemical_formula_sum 'K4 Ag4 O8'
_cell_volume 322.58
_c... | K
K 1 3.9
Ag 1 3.5 2 74
Ag 2 3.5 1 74 3 180
O 2 2.9 3 75 1 109
O 4 2.0 2 49 1 -36
O 3 2.0 1 49 2 36
O 1 2.9 6 61 4 131 | K K Ag Ag O O O O | K K Ag Ag O O O O 4.39 6.02 6.49 90 70 90 | Cmcm
Ag (2c) [O][Ag]([O])([O])[O]
K (2c) [O][K].[O].[O].[O].[O].[O]
O (4f) [Ag]O[Ag].[K] | Ag2K2O4 | K K Ag Ag O O O O 0 7 - o o 0 7 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 6 o o o 1 6 o o o 1 6 + o o 1 4 o o o 1 4 + o o 1 5 o o o 1 7 o + o 2 7 - o + 2 5 - o + 2 4 o - o 2 6 o o o 3 5 o o o 3 7 o + o 3 6 + o - 3 4 + o - | 4.4 6.0 6.5
90 70 90
K
0.29 0.25 0.41
K
0.71 0.75 0.59
Ag
0.00 0.25 0.99
Ag
1.00 0.75 0.01
O
0.11 0.99 0.78
O
0.89 0.49 0.22
O
0.11 0.51 0.78
O
0.89 0.01 0.22 | 0.382 | -0.156772 | -0.908205 | 0.052458 | 0.052458 | -0.139675 | -0.331807 | -0.427873 | -0.52394 | -0.716072 | -0.908205 |
mb-mp-gap-106094 | data_NiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02
_cell_length_b 3.02
_cell_length_c 6.34
_cell_angle_alpha 76.21
_cell_angle_beta 76.21
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAuO2
_chemical_formula_sum 'Ni1 Au1 O2'
_cell_volume 48.18... | data_NiAuO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.02
_cell_length_b 3.02
_cell_length_c 18.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural NiAuO2
_chemical_formula_sum 'Ni3 Au3 O6'
_cell_volume 144.... | Ni
Au 1 4.6
O 1 2.0 2 109
O 1 2.0 3 180 2 -165 | Ni Au O O | Ni Au O O 3.02 3.02 6.34 76 76 60 | R-3m
Au (1a) [O][Au][O]
Ni (1b) [O][Ni]([O])([O])([O])([O])[O]
O (2c) [Ni]O[Ni].[Ni].[Au] | AuNiO2 | Ni Au O O 0 3 o o o 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - o 1 3 o o - | 3.0 3.0 6.3
76 76 60
Ni
0.50 0.50 0.50
Au
0.00 0.00 0.00
O
0.89 0.89 0.33
O
0.11 0.11 0.67 | 0.174 | -0.170516 | -1.028047 | 0.051422 | 0.051422 | -0.164471 | -0.380365 | -0.488312 | -0.596259 | -0.812153 | -1.028047 |
mb-mp-gap-106095 | data_Er2FeC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99
_cell_length_b 6.53
_cell_length_c 6.53
_cell_angle_alpha 69.61
_cell_angle_beta 67.53
_cell_angle_gamma 67.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeC4
_chemical_formula_sum 'Er4 Fe2 C8'
_cell_volume 17... | data_Er2FeC4
_symmetry_space_group_name_H-M Ibam
_cell_length_a 7.46
_cell_length_b 9.5
_cell_length_c 4.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 72
_chemical_formula_structural Er2FeC4
_chemical_formula_sum 'Er8 Fe4 C16'
_cell_volume 353.9... | Er
Er 1 6.2
Er 2 3.4 1 32
Er 1 3.4 3 60 2 0
Fe 1 3.8 4 92 3 175
Fe 5 2.5 1 71 4 -40
C 4 2.5 2 51 3 -95
C 3 2.5 1 51 4 95
C 4 2.9 7 65 1 -56
C 3 2.9 8 65 2 56
C 7 1.4 3 11 2 81
C 8 1.4 4 11 1 -81
C 10 1.4 2 11 3 81
C 9 1.4 1 11 4 -81 | Er Er Er Er Fe Fe C C C C C C C C | Er Er Er Er Fe Fe C C C C C C C C 4.99 6.53 6.53 69 67 67 | Ibam
Fe (2a) [C][Fe]([C])([C])[C]
C (4j) [C]=C1[Fe][Fe]1
C (4j) [C][C]
Er (4j) [C][C][Er]([C][C])([C])([C])[C] | C8Er4Fe2 | Er Er Er Er Fe Fe C C C C C C C C 0 13 o o o 0 11 - o o 0 11 o o o 0 7 - o o 0 7 o o o 0 12 - o o 0 9 - o o 0 10 o o - 0 6 o o - 1 10 o o o 1 10 + o o 1 6 o o o 1 6 + o o 1 11 o o + 1 7 o o + 1 13 + o o 1 8 + o o 1 12 o o o 2 12 - o o 2 12 o o o 2 10 o o o 2 9 - o o 2 9 o o o 2 13 o + o 2 8 o + o 2 11 o o o 2 7 o o o 3... | 5.0 6.5 6.5
69 67 67
Er
0.14 0.51 0.20
Er
0.86 0.49 0.80
Er
0.36 0.80 0.49
Er
0.64 0.20 0.51
Fe
0.25 0.00 0.00
Fe
0.75 0.00 0.00
C
0.42 0.24 0.91
C
0.58 0.76 0.09
C
0.08 0.09 0.76
C
0.92 0.91 0.24
C
0.37 0.47 0.79
C
0.63 0.53 0.21
C
0.87 0.79 0.47
C
0.13 0.21 0.53 | 0.894 | -3.741873 | -0.613209 | -0.217657 | -0.217657 | -0.296768 | -0.375878 | -0.415433 | -0.454988 | -0.534099 | -0.613209 |
mb-mp-gap-106099 | data_KAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58
_cell_length_b 7.58
_cell_length_c 7.58
_cell_angle_alpha 60.78
_cell_angle_beta 60.78
_cell_angle_gamma 60.78
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgBr3
_chemical_formula_sum 'K2 Ag2 Br6'
_cell_volume 313.... | data_KAgBr3
_symmetry_space_group_name_H-M R3c
_cell_length_a 7.67
_cell_length_b 7.67
_cell_length_c 18.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 161
_chemical_formula_structural KAgBr3
_chemical_formula_sum 'K6 Ag6 Br18'
_cell_volume 941.... | K
K 1 9.2
Ag 1 4.9 2 180
Ag 1 4.3 2 0 3 -90
Br 4 2.7 2 56 1 83
Br 4 2.7 5 92 2 -46
Br 4 2.7 5 92 6 92
Br 4 2.7 1 55 5 60
Br 4 2.7 1 55 7 60
Br 4 2.7 1 55 6 60 | K K Ag Ag Br Br Br Br Br Br | K K Ag Ag Br Br Br Br Br Br 7.58 7.58 7.58 60 60 60 | R3c
Ag (2a) Br[Ag](Br)(Br)(Br)(Br)Br
K (2a) [K]Br.[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]
Br (6b) Br[Ag].[K].[K].[Ag] | Ag2Br6K2 | K K Ag Ag Br Br Br Br Br Br 0 9 o - o 0 9 o o o 0 8 - o o 0 8 o o o 0 4 o - o 0 4 o o - 0 6 - o o 0 6 o o - 0 7 o o - 0 7 o o o 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 9 o o + 1 9 + o o 1 8 o o + 1 8 o + o 1 7 o + o 1 7 + o o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 o o + 2 5 - - o 2 6 - o - 2 8 - o o 2 4 o - - 2 9 o - o 2 ... | 7.6 7.6 7.6
60 60 60
K
0.27 0.27 0.27
K
0.77 0.77 0.77
Ag
0.00 0.00 0.00
Ag
0.50 0.50 0.50
Br
0.25 0.81 0.70
Br
0.81 0.70 0.25
Br
0.70 0.25 0.81
Br
0.20 0.31 0.75
Br
0.75 0.20 0.31
Br
0.31 0.75 0.20 | 1.648 | -0.072401 | -0.178782 | 0.058815 | 0.058815 | 0.011295 | -0.036224 | -0.059984 | -0.083743 | -0.131263 | -0.178782 |
mb-mp-gap-106100 | data_InSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97
_cell_length_b 7.97
_cell_length_c 8.13
_cell_angle_alpha 60.65
_cell_angle_beta 60.65
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSnCl3
_chemical_formula_sum 'In2 Sn2 Cl6'
_cell_volume 36... | data_InSnCl3
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.97
_cell_length_b 7.97
_cell_length_c 20.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural InSnCl3
_chemical_formula_sum 'In6 Sn6 Cl18'
_cell_volume 1... | In
In 1 9.3
Sn 1 5.4 2 38
Sn 2 5.4 1 38 3 180
Cl 1 3.2 4 22 3 122
Cl 2 3.3 4 35 5 -65
Cl 4 3.3 5 101 6 104
Cl 2 3.2 3 22 7 -83
Cl 3 3.3 6 52 5 -68
Cl 1 3.3 3 35 7 54 | In In Sn Sn Cl Cl Cl Cl Cl Cl | In In Sn Sn Cl Cl Cl Cl Cl Cl 7.97 7.97 8.13 60 60 60 | R-3
Sn (2c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Cl]
In (2c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[In]
Cl (6f) Cl[Sn].[In].[In].[Sn] | Cl6In2Sn2 | In In Sn Sn Cl Cl Cl Cl Cl Cl 0 4 o o o 0 7 o + o 0 6 o + o 0 9 o o o 0 5 + o o 0 8 + o o 1 6 - o o 1 9 - o o 1 5 o o o 1 8 o - o 1 4 o - o 1 7 o o o 2 4 o o - 2 5 + o - 2 6 o + - 2 7 o o o 2 8 o o o 2 9 o o o 3 8 o - + 3 9 - o + 3 7 o o + 3 4 o o o 3 5 o o o 3 6 o o o | 8.0 8.0 8.1
60 60 59
In
0.86 0.86 0.42
In
0.14 0.14 0.58
Sn
0.66 0.66 0.01
Sn
0.34 0.34 0.99
Cl
0.48 0.74 0.77
Cl
0.01 0.48 0.77
Cl
0.74 0.01 0.77
Cl
0.52 0.26 0.23
Cl
0.26 0.99 0.23
Cl
0.99 0.52 0.23 | 3.694 | -0.035821 | 1.000048 | 0.061571 | 0.061571 | 0.249266 | 0.436962 | 0.530809 | 0.624657 | 0.812353 | 1.000048 |
mb-mp-gap-106101 | data_CsAuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 8.01
_cell_length_c 8.01
_cell_angle_alpha 81.05
_cell_angle_beta 66.76
_cell_angle_gamma 66.76
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuO
_chemical_formula_sum 'Cs4 Au4 O4'
_cell_volume 342.03... | data_CsAuO
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 10.41
_cell_length_b 10.41
_cell_length_c 6.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural CsAuO
_chemical_formula_sum 'Cs8 Au8 O8'
_cell_volume 684.... | Cs
Cs 1 4.3
Cs 2 4.1 1 61
Cs 2 4.3 3 61 1 -180
Au 3 3.7 1 57 2 -99
Au 1 3.7 2 57 5 -134
Au 5 3.0 2 46 1 91
Au 1 3.7 3 57 5 90
O 5 2.1 7 43 2 0
O 6 2.1 1 56 2 -61
O 8 2.1 1 56 3 61
O 3 3.1 2 48 4 57 | Cs Cs Cs Cs Au Au Au Au O O O O | Cs Cs Cs Cs Au Au Au Au O O O O 6.32 8.01 8.01 81 66 66 | I4/mmm
Au (4h) [O][Au][O]
O (4i) [Au]O[Au]
Cs (4j) [Cs]O[Au].[Au]O[Au].[Au]O[Au].[O][Au] | Au4Cs4O4 | Cs Cs Cs Cs Au Au Au Au O O O O 0 8 - o o 0 8 o o o 0 6 - o o 0 6 o o o 0 4 - o o 0 4 o o o 0 7 o o o 0 10 o o o 0 5 o o o 0 9 o o o 1 5 o o o 1 5 + o o 1 4 - + o 1 4 o + o 1 9 o o o 1 9 + o o 1 7 o + o 1 11 o o o 1 8 o o o 1 6 o o o 2 7 o o o 2 7 + o o 2 10 o o o 2 10 + o o 2 6 - o + 2 6 o o + 2 5 o o + 2 11 o o o 2 8... | 6.3 8.0 8.0
81 66 66
Cs
0.20 0.30 0.30
Cs
0.50 0.70 0.30
Cs
0.50 0.30 0.70
Cs
0.80 0.70 0.70
Au
0.86 0.00 0.29
Au
0.14 0.71 0.00
Au
0.86 0.29 0.00
Au
0.14 0.00 0.71
O
0.72 0.28 0.28
O
0.00 0.72 0.28
O
0.00 0.28 0.72
O
0.28 0.72 0.72 | 0.576 | -0.381301 | -0.796429 | 0.035541 | 0.035541 | -0.130853 | -0.297247 | -0.380444 | -0.463641 | -0.630035 | -0.796429 |
mb-mp-gap-106102 | data_RbSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85
_cell_length_b 7.85
_cell_length_c 7.85
_cell_angle_alpha 61.23
_cell_angle_beta 61.23
_cell_angle_gamma 61.23
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnCl3
_chemical_formula_sum 'Rb2 Sn2 Cl6'
_cell_volume 3... | data_RbSnCl3
_symmetry_space_group_name_H-M R3c
_cell_length_a 7.99
_cell_length_b 7.99
_cell_length_c 19.04
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 161
_chemical_formula_structural RbSnCl3
_chemical_formula_sum 'Rb6 Sn6 Cl18'
_cell_volume 1... | Rb
Rb 1 9.5
Sn 1 5.2 2 180
Sn 1 4.3 2 0 3 90
Cl 4 3.1 2 58 1 -169
Cl 4 3.1 2 58 5 120
Cl 4 3.1 2 58 5 -120
Cl 4 2.7 1 54 5 57
Cl 4 2.7 1 54 8 120
Cl 4 2.7 1 54 9 120 | Rb Rb Sn Sn Cl Cl Cl Cl Cl Cl | Rb Rb Sn Sn Cl Cl Cl Cl Cl Cl 7.85 7.85 7.85 61 61 61 | R3c
Rb (2a) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Sn (2a) Cl[Sn](Cl)Cl.[Cl].[Cl].[Cl]
Cl (6b) Cl[Sn].[Rb].[Rb].[Sn] | Cl6Rb2Sn2 | Rb Rb Sn Sn Cl Cl Cl Cl Cl Cl 0 4 o - o 0 5 - o o 0 7 o o o 0 6 o o - 0 8 o o o 0 9 o o o 1 9 o o + 1 7 + o o 1 5 o o + 1 8 o + o 1 4 + o o 1 6 o + o 2 5 - - o 2 6 - o - 2 8 - o o 2 4 o - - 2 9 o - o 2 7 o o - 3 7 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 6 o o o 3 5 o o o | 7.8 7.8 7.8
61 61 61
Rb
0.27 0.27 0.27
Rb
0.77 0.77 0.77
Sn
0.00 0.00 0.00
Sn
0.50 0.50 0.50
Cl
0.22 0.85 0.69
Cl
0.85 0.69 0.22
Cl
0.69 0.22 0.85
Cl
0.19 0.35 0.72
Cl
0.72 0.19 0.35
Cl
0.35 0.72 0.19 | 2.576 | -0.061897 | 0.355898 | 0.059606 | 0.059606 | 0.118864 | 0.178123 | 0.207752 | 0.237381 | 0.296639 | 0.355898 |
mb-mp-gap-106103 | data_RbSnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77
_cell_length_b 6.77
_cell_length_c 6.77
_cell_angle_alpha 61.64
_cell_angle_beta 61.64
_cell_angle_gamma 61.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSnF3
_chemical_formula_sum 'Rb2 Sn2 F6'
_cell_volume 227.... | data_RbSnF3
_symmetry_space_group_name_H-M R-3
_cell_length_a 6.93
_cell_length_b 6.93
_cell_length_c 16.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural RbSnF3
_chemical_formula_sum 'Rb6 Sn6 F18'
_cell_volume 681.... | Rb
Rb 1 12.3
Sn 1 3.8 2 0
Sn 2 3.8 3 0 1 114
F 3 2.1 1 51 4 85
F 3 2.1 5 85 1 -43
F 3 2.1 6 85 5 -85
F 4 2.1 2 51 3 -25
F 4 2.1 8 85 2 -43
F 4 2.1 9 85 8 -85 | Rb Rb Sn Sn F F F F F F | Rb Rb Sn Sn F F F F F F 6.77 6.77 6.77 61 61 61 | R-3
Rb (2c) F[Rb].[F].[F].[F].[F].[F]
Sn (2c) F[Sn](F)F.[F].[F].[F]
F (6f) F[Sn](F)F.F[Sn].[Rb].[Rb] | F6Rb2Sn2 | Rb Rb Sn Sn F F F F F F 0 5 o o o 0 6 o o o 0 8 o + + 0 4 o o o 0 9 + o + 0 7 + + o 1 4 - - o 1 5 - o - 1 7 o o o 1 6 o - - 1 8 o o o 1 9 o o o 2 6 o o o 2 5 o o o 2 4 o o o 3 7 o o o 3 9 o o o 3 8 o o o | 6.8 6.8 6.8
61 61 61
Rb
0.87 0.87 0.87
Rb
0.13 0.13 0.13
Sn
0.64 0.64 0.64
Sn
0.36 0.36 0.36
F
0.95 0.75 0.48
F
0.75 0.48 0.95
F
0.48 0.95 0.75
F
0.05 0.25 0.52
F
0.52 0.05 0.25
F
0.25 0.52 0.05 | 1.514 | -0.321512 | -0.255988 | 0.040046 | 0.040046 | -0.019161 | -0.078368 | -0.107971 | -0.137574 | -0.196781 | -0.255988 |
mb-mp-gap-106104 | data_KAgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.2
_cell_length_b 7.2
_cell_length_c 7.2
_cell_angle_alpha 60.55
_cell_angle_beta 60.55
_cell_angle_gamma 60.55
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAgCl3
_chemical_formula_sum 'K2 Ag2 Cl6'
_cell_volume 267.69
... | data_KAgCl3
_symmetry_space_group_name_H-M R3c
_cell_length_a 7.26
_cell_length_b 7.26
_cell_length_c 17.57
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 161
_chemical_formula_structural KAgCl3
_chemical_formula_sum 'K6 Ag6 Cl18'
_cell_volume 803.... | K
K 1 8.8
Ag 1 4.6 2 180
Ag 1 4.2 2 0 3 -90
Cl 4 2.6 2 56 1 -104
Cl 4 2.6 5 91 2 -46
Cl 4 2.6 6 91 5 -91
Cl 4 2.6 1 55 5 60
Cl 4 2.6 1 55 7 60
Cl 4 2.6 1 55 6 60 | K K Ag Ag Cl Cl Cl Cl Cl Cl | K K Ag Ag Cl Cl Cl Cl Cl Cl 7.2 7.2 7.2 60 60 60 | R3c
Ag (2a) Cl[Ag](Cl)(Cl)(Cl)(Cl)Cl
K (2a) Cl[K].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (6b) Cl[Ag].[K].[K].[Ag] | Ag2Cl6K2 | K K Ag Ag Cl Cl Cl Cl Cl Cl 0 9 o - o 0 9 o o o 0 8 - o o 0 8 o o o 0 4 o - o 0 4 o o - 0 6 - o o 0 6 o o - 0 7 o o - 0 7 o o o 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 9 o o + 1 9 + o o 1 8 o o + 1 8 o + o 1 7 o + o 1 7 + o o 1 4 o o o 1 4 + o o 1 5 o o o 1 5 o o + 2 5 - - o 2 6 - o - 2 8 - o o 2 4 o - - 2 9 o - o 2 ... | 7.2 7.2 7.2
60 60 60
K
0.26 0.26 0.26
K
0.76 0.76 0.76
Ag
0.00 0.00 0.00
Ag
0.50 0.50 0.50
Cl
0.25 0.80 0.70
Cl
0.80 0.70 0.25
Cl
0.70 0.25 0.80
Cl
0.20 0.30 0.75
Cl
0.75 0.20 0.30
Cl
0.30 0.75 0.20 | 1.504 | -0.098331 | -0.261749 | 0.056861 | 0.056861 | -0.006861 | -0.070583 | -0.102444 | -0.134305 | -0.198027 | -0.261749 |
mb-mp-gap-106105 | data_CaTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13
_cell_length_b 7.24
_cell_length_c 10.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.51
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlCl3
_chemical_formula_sum 'Ca2 Tl2 Cl6'
_cell_volume 2... | data_CaTlCl3
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.13
_cell_length_b 13.88
_cell_length_c 10.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural CaTlCl3
_chemical_formula_sum 'Ca4 Tl4 Cl12'
_cell_volume 5... | Ca
Ca 1 10.6
Tl 1 6.0 2 55
Tl 1 4.7 3 61 2 -9
Cl 4 3.4 3 36 2 -19
Cl 4 3.5 1 100 5 152
Cl 2 2.8 4 15 6 21
Cl 1 2.8 3 15 4 17
Cl 3 3.2 5 70 8 -97
Cl 4 3.2 8 70 6 -44 | Ca Ca Tl Tl Cl Cl Cl Cl Cl Cl | Ca Ca Tl Tl Cl Cl Cl Cl Cl Cl 4.13 7.24 10.35 90 90 106 | Cmcm
Ca (2a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl]
Cl (2c) Cl[Ca].[Ca].[Tl].[Tl]
Tl (2c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]
Cl (4f) Cl[Ca].[Ca].[Tl].[Tl].[Tl] | Ca2Cl6Tl2 | Ca Ca Tl Tl Cl Cl Cl Cl Cl Cl 0 8 o - o 0 4 o - o 0 4 + - o 0 7 o o o 0 7 + o o 0 9 + o o 1 6 - o o 1 6 o o o 1 8 - o + 1 5 - + o 1 5 o + o 1 9 o + o 2 5 - o - 2 5 o o - 2 7 - o o 2 7 o o o 2 8 - o o 2 8 o o o 2 6 o o - 2 4 o o o 3 7 o o o 3 9 o o o 3 9 + o o 3 5 o o o 3 4 o o o 3 4 + o o 3 6 o o o 3 6 + o o | 4.1 7.2 10.3
90 90 106
Ca
1.00 0.00 0.25
Ca
0.00 1.00 0.75
Tl
0.26 0.52 0.00
Tl
0.74 0.48 0.50
Cl
0.37 0.74 0.30
Cl
0.63 0.26 0.80
Cl
0.37 0.74 0.70
Cl
0.63 0.26 0.20
Cl
0.93 0.86 0.00
Cl
0.07 0.14 0.50 | 3.198 | -0.061124 | 0.714271 | 0.059664 | 0.059664 | 0.190586 | 0.321507 | 0.386968 | 0.452428 | 0.58335 | 0.714271 |
mb-mp-gap-106106 | data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01
_cell_length_b 4.01
_cell_length_c 5.84
_cell_angle_alpha 89.99
_cell_angle_beta 90.27
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 93.83
_cel... | data_BiOF
_symmetry_space_group_name_H-M P2_1
_cell_length_a 4.01
_cell_length_b 4.01
_cell_length_c 5.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.01
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 4
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi2 O2 F2'
_cell_volume 93.83
_cell_... | Bi
Bi 1 4.3
O 1 2.4 2 91
O 1 2.4 3 73 2 91
F 2 2.6 1 34 3 -53
F 1 2.6 2 33 5 179 | Bi Bi O O F F | Bi Bi O O F F 4.01 4.01 5.84 89 90 90 | P1
O (1a) O1[Bi]O[Bi]2O[Bi](O[Bi]1)O2.[F].[F]
O (1a) O1[Bi]O[Bi]2O[Bi](O[Bi]1)O2.[F].[F]
F (1a) [Bi]O[Bi].[Bi]O[Bi].[F].[F].[F].[F].[F]
F (1a) [Bi]O[Bi].[Bi]O[Bi].[F].[F].[F].[F].[F]
Bi (1a) [O][Bi]([O])[O].[O].[F].[F].[F].[F]
Bi (1a) [O][Bi]([O])[O].[O].[F].[F].[F].[F] | Bi2F2O2 | Bi Bi O O F F 0 5 o o o 0 5 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o + o 1 4 - o o 1 4 o o o 1 2 - o - 1 2 o o - 1 3 o - - 1 3 o o - 1 5 o - o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 o o + 3 5 o o + 3 5 o o o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o | 4.0 4.0 5.8
89 90 90
Bi
0.74 0.75 0.78
Bi
0.25 0.25 0.22
O
0.75 0.25 1.00
O
0.25 0.75 1.00
F
0.75 0.24 0.50
F
0.25 0.75 0.50 | 1.256 | -0.107622 | -0.404638 | 0.056161 | 0.056161 | -0.035999 | -0.128159 | -0.174238 | -0.220318 | -0.312478 | -0.404638 |
mb-mp-gap-106107 | data_La2MgVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 5.52
_cell_angle_alpha 61.22
_cell_angle_beta 61.22
_cell_angle_gamma 61.22
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgVO6
_chemical_formula_sum 'La2 Mg1 V1 O6'
_cell_volume... | data_La2MgVO6
_symmetry_space_group_name_H-M R-3
_cell_length_a 5.62
_cell_length_b 5.62
_cell_length_c 13.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural La2MgVO6
_chemical_formula_sum 'La6 Mg3 V3 O18'
_cell_volume ... | La
La 1 6.7
Mg 2 3.4 1 0
V 2 3.3 3 180 1 -90
O 3 2.1 2 56 1 -87
O 3 2.1 2 56 5 -120
O 3 2.1 2 56 5 120
O 3 2.1 1 56 7 -60
O 3 2.1 1 56 6 -60
O 3 2.1 1 56 7 60 | La La Mg V O O O O O O | La La Mg V O O O O O O 5.52 5.52 5.52 61 61 61 | R-3
V (1a) [O][V]([O])([O])([O])([O])[O]
Mg (1b) [O][Mg][O].[O].[O].[O].[O]
La (2c) [O][La]([O])([O])([O])([O])([O])([O])([O])[O]
O (6f) [Mg]O[V].[La] | La2MgO6V | La La Mg V O O O O O O 0 7 o o o 0 7 o + o 0 9 o o o 0 9 + o o 0 4 o o + 0 6 + o o 0 8 o o o 0 8 o o + 0 5 o + o 1 4 o - o 1 4 o o o 1 5 - o o 1 5 o o o 1 9 o - o 1 6 o o - 1 6 o o o 1 8 - o o 1 7 o o - 2 6 o o o 2 4 o o o 2 9 o o o 2 5 o o o 2 7 o o o 2 8 o o o 3 8 - - o 3 7 - o - 3 5 - o o 3 9 o - - 3 4 o - o 3 6 o o... | 5.5 5.5 5.5
61 61 61
La
0.75 0.75 0.75
La
0.25 0.25 0.25
Mg
0.50 0.50 0.50
V
0.00 0.00 0.00
O
0.31 0.76 0.17
O
0.76 0.17 0.31
O
0.17 0.31 0.76
O
0.69 0.24 0.83
O
0.83 0.69 0.24
O
0.24 0.83 0.69 | 0.521 | -0.355555 | -0.828118 | 0.037481 | 0.037481 | -0.135639 | -0.308759 | -0.395319 | -0.481878 | -0.654998 | -0.828118 |
mb-mp-gap-106109 | data_CaCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 6.44
_cell_angle_alpha 115.11
_cell_angle_beta 114.95
_cell_angle_gamma 89.8
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu2F8
_chemical_formula_sum 'Ca1 Cu2 F8'
_cell_volume 1... | data_CaCu2F8
_symmetry_space_group_name_H-M I422
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 10.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 97
_chemical_formula_structural CaCu2F8
_chemical_formula_sum 'Ca2 Cu4 F16'
_cell_volume 307... | Ca
Cu 1 3.8
Cu 1 3.8 2 62
F 1 2.4 3 84 2 105
F 1 4.0 4 91 2 94
F 5 4.1 2 54 1 115
F 6 2.9 5 45 1 159
F 2 1.8 1 31 3 -50
F 1 2.4 8 72 4 -61
F 3 1.8 1 31 8 175
F 1 2.4 5 46 6 24 | Ca Cu Cu F F F F F F F F | Ca Cu Cu F F F F F F F F 5.45 5.45 6.44 115 114 89 | P1
Ca (1a) F[Ca]F.[F].[F].[F].[F].[F].[F]
Cu (1a) F[Cu](F)(F)F
Cu (1a) F[Cu](F)(F)F
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca]
F (1a) F[Cu]F.[Ca] | CaCu2F8 | Ca Cu Cu F F F F F F F F 0 10 o o o 0 8 o o o 0 9 o o o 0 7 o o o 0 4 o + o 0 3 o o o 0 5 + o o 0 6 + + o 1 4 - o - 1 3 - o o 1 5 o o - 1 7 o o o 2 6 o + - 2 8 o + o 2 10 o o - 2 9 o o o | 5.5 5.5 6.4
115 114 89
Ca
0.75 0.75 0.50
Cu
0.00 0.50 0.00
Cu
0.50 1.00 0.00
F
0.95 0.46 0.25
F
0.72 0.21 0.76
F
0.04 0.55 0.76
F
0.21 0.04 0.76
F
0.29 0.78 0.24
F
0.46 0.29 0.24
F
0.78 0.95 0.24
F
0.55 0.71 0.76 | 0.648 | -0.598092 | -0.754945 | 0.019207 | 0.019207 | -0.135623 | -0.290454 | -0.367869 | -0.445284 | -0.600115 | -0.754945 |
mb-mp-gap-106110 | data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88
_cell_length_b 3.93
_cell_length_c 13.04
_cell_angle_alpha 90.01
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta4 O10'
_cell_volume 199.1
_cel... | data_Ta2O5
_symmetry_space_group_name_H-M Pmmn
_cell_length_a 3.88
_cell_length_b 13.04
_cell_length_c 3.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 59
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta4 O10'
_cell_volume 199.1
_cell... | Ta
Ta 1 4.9
Ta 2 3.8 1 123
Ta 3 4.9 2 123 1 0
O 1 2.0 2 62 3 91
O 2 2.0 1 62 5 180
O 3 2.0 4 62 2 -89
O 4 2.0 3 62 7 180
O 4 1.9 8 94 7 29
O 3 1.9 7 94 8 -29
O 2 1.9 6 94 5 29
O 3 1.9 2 4 10 180
O 4 1.9 9 94 8 -104
O 1 1.9 5 94 6 -29 | Ta Ta Ta Ta O O O O O O O O O O | Ta Ta Ta Ta O O O O O O O O O O 3.88 3.93 13.04 90 90 90 | Pmmn
O (2a) [Ta]O[Ta]
Ta (4e) [O][Ta]([O])([O])([O])([O])[O]
O (4e) [O][Ta]1([O])O[Ta]O[Ta](O1)([O])[O]
O (4e) [Ta]O[Ta] | O10Ta4 | Ta Ta Ta Ta O O O O O O O O O O 0 12 o o - 0 5 o + o 0 4 - o o 0 4 o o o 0 13 o o o 0 13 o + o 1 5 o o o 1 5 + o o 1 10 o - o 1 10 o o o 1 4 o - o 1 11 o o o 2 11 o o o 2 6 o o o 2 6 + o o 2 9 o - o 2 9 o o o 2 7 o - o 3 8 o o o 3 8 o + o 3 6 o + o 3 7 - o o 3 7 o o o 3 12 o o o | 3.9 3.9 13.0
90 90 89
Ta
0.02 0.96 0.15
Ta
0.52 0.04 0.35
Ta
0.52 0.04 0.65
Ta
0.02 0.96 0.85
O
0.52 0.99 0.18
O
0.02 0.01 0.32
O
0.02 0.01 0.68
O
0.52 0.99 0.82
O
0.02 0.48 0.85
O
0.52 0.52 0.65
O
0.52 0.52 0.35
O
0.52 0.01 0.50
O
0.02 0.99 1.00
O
0.02 0.48 0.15 | 0.924 | -1.092344 | -0.595924 | -0.018032 | -0.018032 | -0.13361 | -0.249189 | -0.306978 | -0.364767 | -0.480346 | -0.595924 |
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