positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
2.896417927278673,
2.048076757529033,
5.016743009999999,
4.3446268909180095,
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7.5251145149999985,
2.8964179272786734,
0.5120191893822575,
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0,
5.016743009999999
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72,
72,
24,
24,
24,
24
] | [
1,
1,
1
] | mp-819 | HfCr2 | Fd-3m | Cr-Hf | 6 | # generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01674301
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_cell_length_c 5.01674301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0 | 0 | 190.516359 | -0 | 3,152.205767 | 183.392868 |
[
0,
0,
0,
3.971496488762129,
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0.9451173259257909,
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0,
7.67383353
] | [
30,
35,
35
] | [
1,
1,
1
] | mp-569960 | ZnBr2 | R-3m | Br-Zn | 3 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80858846
_cell_length_b 3.80858846
_cell_length_c 7.67383353
_cell_angle_alpha 75.63168430
_cell_angle_beta 75.63168430
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.084311 | 3.2673 | 8.046364 | -0.000085 | 5,447.867168 | 8.646781 |
[
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3.3198497509582294,
3.136550232259177,
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1.574424289493662,
1.8585248210457457,
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0.663969950191... | [
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30,
30,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002193414> | ZnBr2 | I-42d | Br-Zn | 6 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14153963
_cell_length_b 6.14153963
_cell_length_c 6.84500402
_cell_angle_alpha 116.65484290
_cell_angle_beta 116.65484290
_cell_angle_gamma 90.00000000
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_chemical_formula_structural ... | 0.000558 | null | null | -0 | 5,447.867168 | 12.790397 |
[
0,
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0,
13.04405403
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30,
30,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002193415> | ZnBr2 | P4_2/nmc | Br-Zn | 6 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91643476
_cell_length_b 3.91643476
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003295 | null | null | 0 | 5,447.867168 | 13.365333 |
[
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] | [
30,
30,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm005459006> | ZnBr2 | Cm | Br-Zn | 6 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77394962
_cell_length_b 6.84140228
_cell_length_c 8.03375991
_cell_angle_alpha 90.73123417
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0649 | null | null | -0.000063 | 5,447.867168 | 6.612928 |
[
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4.061609620722425,
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... | [
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4.2138709201231027e-16,
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0,
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30,
30,
30,
30,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002193418> | ZnBr2 | Pna2_1 | Br-Zn | 12 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68619778
_cell_length_b 6.88177346
_cell_length_c 8.60555817
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.005236 | null | null | -0.000109 | 5,447.867168 | 8.53133 |
[
0,
0,
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2.1970911900335066,
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0,
6.92932363
] | [
30,
35,
35
] | [
1,
1,
1
] | alex<agm002193416> | ZnBr2 | P-3m1 | Br-Zn | 3 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80547357
_cell_length_b 3.80547357
_cell_length_c 6.92932363
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084967 | null | null | -0 | 5,447.867168 | 8.977631 |
[
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1.... | [
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56,
56,
39,
39,
47,
47,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm005024012> | BaYAgTe3 | P2_1/m | Ag-Ba-Te-Y | 12 | # generated using pymatgen
data_BaYAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52817489
_cell_length_b 9.26504414
_cell_length_c 10.17752955
_cell_angle_alpha 105.29874254
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000179 | 3,590.094881 | 36.659904 |
[
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7.2... | [
3.784830800000001,
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0,
13.93366095
] | [
30,
30,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002193417> | ZnBr2 | P6_3mc | Br-Zn | 6 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78483080
_cell_length_b 3.78483080
_cell_length_c 13.93366095
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085174 | null | null | 0.000022 | 5,447.867168 | 9.050341 |
[
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7.157267596822943,
2.7623558624999993,
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4.809488870471001,
1.5463273318229425,
2.7623558624999993,
9.811857260471,
4.064612933177059,
0.9207852874999995,
6.658080393032552,
11.087930665272461,
2.762... | [
3.68314115,
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2.2552735100777007e-16,
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10.00473678,
6.126134436969398e-16,
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0,
11.22188053
] | [
30,
30,
30,
30,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003283497> | ZnBr2 | Pnma | Br-Zn | 12 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68314115
_cell_length_b 10.00473678
_cell_length_c 11.22188053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092102 | null | null | 0.000001 | 5,447.867168 | 7.26585 |
[
0,
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12.91... | [
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14.04003893
] | [
30,
30,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002246402> | ZnBr2 | R-3m | Br-Zn | 6 | # generated using pymatgen
data_ZnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78535523
_cell_length_b 3.78535523
_cell_length_c 14.04003893
_cell_angle_alpha 82.25261399
_cell_angle_beta 82.25261399
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085237 | null | null | 0.000016 | 5,447.867168 | 9.042107 |
[
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1.35630... | [
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0,
5.367631446022153
] | [
20,
20,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-571262 | CaRh2 | Fd-3m | Ca-Rh | 6 | # generated using pymatgen
data_CaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35321515
_cell_length_b 5.35321515
_cell_length_c 5.36763145
_cell_angle_alpha 119.91119472
_cell_angle_beta 119.91119472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 122.646586 | null | 6,940.550411 | 120.405159 |
[
4.060316835,
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1.7548273797394722,
1.3534389449999997,
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0.32800496982805705,
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2.70687789,
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1.6574846718356207e-16,
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... | [
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0,
5.61740415
] | [
20,
20,
20,
20,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm004448307> | CaRh | Cmcm | Ca-Rh | 8 | # generated using pymatgen
data_CaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41375578
_cell_length_b 5.61740415
_cell_length_c 5.61740415
_cell_angle_alpha 100.88614056
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.039844 | null | null | -0 | 6,178.062504 | 68.186989 |
[
1.2107578701908424,
0.8607135048934923,
2.105157760280693,
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3.8305726340178072,
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1.484929611475019,
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3.2063565274362795,
3.650096692297067,
0.6262739403865214,
1.1728215347278244,
-0.8397134... | [
5.645227388136395,
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4.691286138911299,
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0,
0,
5.88974255
] | [
20,
20,
20,
20,
45,
45
] | [
1,
1,
1
] | alex<agm002203210> | Ca2Rh | I4/mcm | Ca-Rh | 6 | # generated using pymatgen
data_Ca2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88974255
_cell_length_b 5.88974255
_cell_length_c 5.88974255
_cell_angle_alpha 106.56747915
_cell_angle_beta 106.56747915
_cell_angle_gamma 115.44923593
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008452 | null | null | 0.000105 | 5,153.885443 | 39.142151 |
[
3.371309565,
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1.123769855,
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8.55688582904617,
3.371309565,
3... | [
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4.5695610349007935e-16,
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] | [
20,
20,
20,
20,
20,
20,
20,
20,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002203212> | Ca2Rh | Pnma | Ca-Rh | 12 | # generated using pymatgen
data_Ca2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49507942
_cell_length_b 7.46265950
_cell_length_c 9.14127824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.035356 | null | null | 0.000136 | 5,153.885443 | 42.644524 |
[
1.9805613366465946,
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0.6827071489466117,
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] | [
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0,
0,
7.129415969835373
] | [
20,
20,
45
] | [
1,
1,
1
] | alex<agm003284327> | Ca2Rh | I4/mmm | Ca-Rh | 3 | # generated using pymatgen
data_Ca2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50409884
_cell_length_b 3.50409884
_cell_length_c 7.12941597
_cell_angle_alpha 104.22612296
_cell_angle_beta 104.22612296
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039167 | null | null | 0.00009 | 5,153.885443 | 37.844162 |
[
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6.435805421816504,
1.68630802601596,
1.3505896742103365e-9,
5.0879077502499666,
3.703... | [
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] | [
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1,
1
] | alex<agm003199028> | Ca2Rh | Cmc2_1 | Ca-Rh | 6 | # generated using pymatgen
data_Ca2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52122200
_cell_length_b 6.90055208
_cell_length_c 6.97555517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.78191652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077576 | null | null | 0.000065 | 5,153.885443 | 35.448471 |
[
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1.2539712707001596,
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3.135162576025786,
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0,
0,
1.794410704510204,
1.1688155451787974,
4.135485761780166,
1.300712063795512,
3.3181803637887497,
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] | [
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0,
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4.486995908967547,
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0,
0,
5.64931375043176
] | [
20,
20,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002369088> | Ca2Rh3 | Immm | Ca-Rh | 5 | # generated using pymatgen
data_Ca2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49741218
_cell_length_b 5.18046709
_cell_length_c 5.64931375
_cell_angle_alpha 117.29062218
_cell_angle_beta 113.45629513
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074459 | null | null | 0.011373 | 6,660.193251 | 80.566895 |
[
1.9455391499999999,
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1.4210252853716,
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6.2116835146284,
... | [
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0,
7.6327088
] | [
56,
39,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1042162 | BaYCu2O5 | P4/mmm | Ba-Cu-O-Y | 9 | # generated using pymatgen
data_BaYCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89107830
_cell_length_b 3.89107830
_cell_length_c 7.63270880
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059083 | 0 | null | null | 1,794.610196 | 119.594994 |
[
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4.654478647272992,
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4.695590383219159,
2.4543814635963273,
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1.3455529901300596,
3.85777744045074,
0.9547802322925681,
5.145487443856447,
3.7891846676933... | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003288653> | Ca5Rh2 | C2/c | Ca-Rh | 14 | # generated using pymatgen
data_Ca5Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50065801
_cell_length_b 7.66652678
_cell_length_c 8.68276265
_cell_angle_alpha 97.00837378
_cell_angle_beta 111.98369488
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.00001 | 4,793.373231 | 32.948307 |
[
4.595713722616718,
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3.0038991858386335,
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0.038821669100922655,
7.245035392285414,
3.1589940584751375,
5.709687012634024,
0.6058194579131662,
3.721785755261114,
5.71443517850957,
4.241849299592824,
... | [
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10.51808613
] | [
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20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
45,
45
] | [
1,
1,
1
] | alex<agm003286082> | Ca13Rh2 | P-1 | Ca-Rh | 15 | # generated using pymatgen
data_Ca13Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82439530
_cell_length_b 8.69847575
_cell_length_c 10.51808613
_cell_angle_alpha 114.35774869
_cell_angle_beta 90.41785901
_cell_angle_gamma 96.92989408
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.016191 | null | null | -0.000022 | 3,340.568913 | 20.214018 |
[
3.0629931524999994,
6.747260603198797,
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1.0209977175,
0.8998494320603029,
6.793475579554668,
3.0629931525,
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0.3165799655859523,
1.0209977174999998,
4.158477331150201,
5.278766320901272,
3.0629931524999994,
6.289670691718153,
2.366083298219515,
1.0... | [
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7.6471100352591,
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0,
0,
8.0232918
] | [
20,
20,
20,
20,
20,
20,
45,
45
] | [
1,
1,
1
] | alex<agm003262134> | Ca3Rh | Cmcm | Ca-Rh | 8 | # generated using pymatgen
data_Ca3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08399087
_cell_length_b 8.02329180
_cell_length_c 8.02329180
_cell_angle_alpha 107.61456215
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073051 | null | null | -0.000011 | 4,497.61248 | 30.575672 |
[
0.891971869995245,
0.3230175357150731,
7.1722476375,
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3.534828619284927,
2.3907492125000003,
2.3310196750047543,
4.180863690715073,
7.1722476375,
5.554011220004754,
7.392674774284926,
2.3907492125000007,
4.247311243982001,
1.2992075440316577,
8.92220854629224,
1.02431... | [
6.44598309,
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3.9470262792632327e-16,
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7.71569231,
4.724498945323673e-16,
0,
0,
9.56299685
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003219274> | Ca3Rh | Pnma | Ca-Rh | 16 | # generated using pymatgen
data_Ca3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44598309
_cell_length_b 7.71569231
_cell_length_c 9.56299685
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0 | null | null | -0 | 4,497.61248 | 27.810114 |
[
8.637551603322134e-10,
5.14057683081257,
7.127192249999999,
2.0338823601672678,
0.9954833562911629,
2.37573075,
3.096678748025873e-10,
1.84296579991781,
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2.033882360721355,
4.293094387185923,
0.6425731137878105,
2.033882360721355,
4.293094387185923,
4.1088883862121905,
... | [
4.06776472,
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6.136060187103733,
3.9582770849140635e-16,
0,
0,
9.502923
] | [
20,
20,
20,
20,
20,
20,
45,
45
] | [
1,
1,
1
] | alex<agm002259917> | Ca3Rh | Cmcm | Ca-Rh | 8 | # generated using pymatgen
data_Ca3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06776472
_cell_length_b 6.46435705
_cell_length_c 9.50292300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.33849456
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0141 | null | null | 0.0002 | 4,497.61248 | 29.270695 |
[
1.6088281839148186,
1.12954975,
4.523518066041167,
2.5571346315172514,
3.3886492500000003,
0.5923392164845906,
3.518572193913926,
3.3886492500000003,
3.2955987853772553,
0.6473906215181435,
1.12954975,
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] | [
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4.518199,
2.766598971630386e-16,
0,
0,
6.59751786
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | mp-571555 | InCl | Cmcm | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42160200
_cell_length_b 4.51819900
_cell_length_c 6.59751786
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.57836797
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.001582 | 1.4744 | 9.298671 | 0.000003 | 1,882.036454 | 10.760512 |
[
3.3199694849999997,
1.9816825259206379,
0.7145209424139531,
1.1066564949999997,
5.192597935920638,
3.6551358175860473,
3.3199694849999997,
1.2292328840793623,
5.084177702413953,
1.1066564949999997,
4.440148294079362,
8.024792577586048,
3.319969484999999,
5.620521834294302,
1.522720421704... | [
4.42662598,
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2.7105266687147576e-16,
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6.42183082,
3.9322372791894113e-16,
0,
0,
8.73931352
] | [
49,
49,
49,
49,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003263379> | InCl | Pnma | Cl-In | 8 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42662598
_cell_length_b 6.42183082
_cell_length_c 8.73931352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.006171 | null | null | -0 | 1,882.036454 | 15.262442 |
[
5.012304963512639,
2.695203900215789,
0.9684722676718164,
1.7632156135126391,
1.2822683097842114,
8.776669312328185,
1.4858737364873607,
6.672676110215789,
3.9040985223281846,
4.734963086487362,
5.259740519784211,
5.841043057671817,
5.572596515817722,
7.236555583724733,
9.700996478448264... | [
6.4981787,
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3.9789868726212546e-16,
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7.95494442,
4.870998610674049e-16,
0,
0,
9.74514158
] | [
49,
49,
49,
49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447542> | InCl | P2_12_12_1 | Cl-In | 16 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49817870
_cell_length_b 7.95494442
_cell_length_c 9.74514158
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.039719 | null | null | -0.000006 | 1,882.036454 | 9.177773 |
[
3.0225342375,
1.55324150451792,
5.1730700720946485,
1.0075114124999998,
1.9520582454820798,
0.5629541620946482,
1.0075114124999995,
5.45735799548208,
4.047161747905353,
3.0225342374999995,
5.05854125451792,
8.657277657905352,
3.0225342374999995,
3.6338069832867896,
2.986633810944722,
1... | [
4.03004565,
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7.0105995,
4.2927541188895173e-16,
0,
0,
9.22023182
] | [
49,
49,
49,
49,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003293923> | InCl | Pnma | Cl-In | 8 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03004565
_cell_length_b 7.01059950
_cell_length_c 9.22023182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.031725 | null | null | 0.000029 | 1,882.036454 | 11.004445 |
[
3.82361518221247,
2.3011478198867112,
2.524245104550141,
2.333319431102816,
1.4042503406095082,
8.435526497247661,
0.6081985016880477,
0.36602916076088754,
6.432908405201257,
5.548736111627238,
3.3393689997353326,
4.526863196596545
] | [
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1.0572170858989003,
1.9634663857354313,
3.705398160496219,
1.0572170858989,
0,
0,
8.84533743
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | alex<agm003184871> | InCl | R-3m | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32468308
_cell_length_b 4.32468308
_cell_length_c 8.84533743
_cell_angle_alpha 75.85000720
_cell_angle_beta 75.85000720
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.067415 | null | null | -0 | 1,882.036454 | 5.56277 |
[
2.3763487450260627,
3.38884221,
0.4138848317415881,
1.0300139594351323,
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3.3020272843590255,
1.7195931359971568,
1.12961407,
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3.065927921588087,
1.12961407,
2.624543540859447,
3.7387941397770406,
3.38884221,
4.781623637523246,
0.35714774124617893,
1.12961... | [
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0,
-1.277662764781528,
-2.7667565101946283e-16,
4.51845628,
2.7667565101946283e-16,
0,
0,
7.20423359
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | alex<agm003203045> | Mg2Cd | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29058994
_cell_length_b 4.51845628
_cell_length_c 7.20423359
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.32446583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.094134 | null | null | -0.000162 | 1,058.491128 | 40.01725 |
[
1.9662029999999997,
1.966203,
1.9527009988300004,
1.9662029999999997,
1.966203,
9.621261001170001,
1.9662029999999997,
1.966203,
5.786981,
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0,
0,
0,
0,
4.00597972744,
0,
0,
7.56798227256,
1.966203,
0,
4.3911033129899995,
1.966203,
0,
7.1828586870099995,
-1.203952105... | [
3.932406,
0,
2.407904210423923e-16,
-2.407904210423923e-16,
3.932406,
2.407904210423923e-16,
0,
0,
11.573962
] | [
56,
56,
39,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1214613 | Ba2YCu3O8 | P4/mmm | Ba-Cu-O-Y | 14 | # generated using pymatgen
data_Ba2YCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93240600
_cell_length_b 3.93240600
_cell_length_c 11.57396200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.064375 | 0 | null | 0.000003 | 1,777.816426 | 120.163605 |
[
0,
0,
0,
1.9255262249999998,
1.925526225,
1.9255262250000003
] | [
3.85105245,
0,
2.358089528120536e-16,
-2.358089528120536e-16,
3.85105245,
2.358089528120536e-16,
0,
0,
3.85105245
] | [
49,
17
] | [
1,
1,
1
] | alex<agm002205149> | InCl | Pm-3m | Cl-In | 2 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85105245
_cell_length_b 3.85105245
_cell_length_c 3.85105245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.061261 | null | null | 0.000031 | 1,882.036454 | 15.428231 |
[
1.4797866888676168,
0,
9.061080159712935e-17,
2.930690661132383,
2.6617644,
2.6725611900000006,
4.40163712151398,
2.6617644,
4.3250860322073207e-16,
0.008840228486019501,
0,
2.67256119
] | [
4.41047735,
0,
2.7006384846947e-16,
-3.2597212525443753e-16,
5.3235288,
3.2597212525443753e-16,
0,
0,
5.34512238
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | alex<agm002055229> | InCl | P4/nmm | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41047735
_cell_length_b 5.32352880
_cell_length_c 5.34512238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.035235 | null | null | 0 | 1,882.036454 | 17.702888 |
[
0,
0,
0,
1.4593756308730461,
1.0319344048887258,
2.5277127399999992
] | [
4.3781268926191395,
0,
2.5277127400000006,
1.4593756308730466,
4.1277376195549085,
2.5277127400000006,
0,
0,
5.05542548
] | [
49,
17
] | [
1,
1,
1
] | alex<agm004447547> | InCl | F-43m | Cl-In | 2 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05542548
_cell_length_b 5.05542548
_cell_length_c 5.05542548
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.095588 | null | null | 0 | 1,882.036454 | 22.847605 |
[
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4.900999053659017,
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0.4663388540713229,
4.899075945993378,
5.974033929052306,
3.8665990444023897,
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] | [
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2.02028393371402,
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0,
6.5929232
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | alex<agm004014698> | InCl | R-3m | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16131317
_cell_length_b 5.16131317
_cell_length_c 6.59292320
_cell_angle_alpha 66.95659965
_cell_angle_beta 66.95659965
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.035075 | null | null | -0 | 1,882.036454 | 10.347857 |
[
1.6867904639680533,
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0,
3.93377235
] | [
49,
17
] | [
1,
1,
1
] | alex<agm002055226> | InCl | R3m | Cl-In | 2 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93331231
_cell_length_b 3.93331231
_cell_length_c 3.93377235
_cell_angle_alpha 87.69724869
_cell_angle_beta 87.69724869
_cell_angle_gamma 87.25726160
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.052847 | null | null | 0 | 1,882.036454 | 14.208808 |
[
2.040713205,
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0,
0
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0,
0,
4.31896628
] | [
49,
17
] | [
1,
1,
1
] | alex<agm003157331> | InCl | P-6m2 | Cl-In | 2 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08142641
_cell_length_b 4.31896628
_cell_length_c 4.31896628
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.054372 | null | null | 0 | 1,882.036454 | 13.856162 |
[
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0.9148456786928448,
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... | [
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49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447541> | InCl | Pmmn | Cl-In | 12 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51703052
_cell_length_b 4.80458721
_cell_length_c 18.20899909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.028334 | null | null | 0 | 1,882.036454 | 14.737769 |
[
0,
0,
0,
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0,
4.56826423
] | [
49,
17
] | [
1,
1,
1
] | alex<agm004447545> | InCl | Fm-3m | Cl-In | 2 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56826423
_cell_length_b 4.56826423
_cell_length_c 4.56826423
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.028971 | null | null | 0.000004 | 1,882.036454 | 19.272575 |
[
2.23034428,
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] | [
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0,
0,
6.80580652
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | alex<agm003184870> | InCl | P4/nmm | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46068856
_cell_length_b 4.46068856
_cell_length_c 6.80580652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.016015 | null | null | 0.000032 | 1,882.036454 | 11.942543 |
[
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3.706140927794131,
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2.0928759325508266,
2.1997008701019474,
1.661035130945214,
5.294120798963463,
10.190433563628885,
1.3068362646100569,
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3.4063169752088... | [
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0,
8.04001196
] | [
49,
49,
49,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003200077> | InCl | Cm | Cl-In | 6 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36476621
_cell_length_b 6.42559479
_cell_length_c 8.04001196
_cell_angle_alpha 67.57138302
_cell_angle_beta 74.25001007
_cell_angle_gamma 70.14511358
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 0.0275 | null | null | 0.000035 | 1,882.036454 | 9.860131 |
[
1.9452869999999998,
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0,
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... | [
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0,
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] | [
56,
56,
39,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-22215 | Ba2Y(CuO2)3 | P4/mmm | Ba-Cu-O-Y | 12 | # generated using pymatgen
data_Ba2Y(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89057400
_cell_length_b 3.89057400
_cell_length_c 12.12302000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.010343 | 0 | null | -0.000219 | 1,840.703159 | 89.901596 |
[
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1.568833923996737,
6.001857485952115,
-1.163313894473698e-15,
3.1376678479934745,
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] | [
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4.706501771990212,
3.327732826925145e-16,
0,
0,
6.41883159
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | alex<agm003184875> | InCl | P6_3/mmc | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43460013
_cell_length_b 5.43460013
_cell_length_c 6.41883159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.058643 | null | null | 0.000017 | 1,882.036454 | 17.116465 |
[
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-0.1771922167809392,
4.117513095671766,
-0.6232988575655437,
3.144235083442166,
0.770016737954952,
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] | [
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-2.1176375139404935,
0,
0,
6.784623436761248
] | [
49,
49,
17,
17
] | [
1,
1,
1
] | alex<agm003184873> | InCl | Imma | Cl-In | 4 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71046381
_cell_length_b 5.36048004
_cell_length_c 6.78462344
_cell_angle_alpha 113.26885837
_cell_angle_beta 105.86946033
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092078 | null | null | -0.000013 | 1,882.036454 | 19.827536 |
[
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3.6662918418018062,
3.9182660564056664,
1.8956720308642978,
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3.1430355701756447,
1.4057689154691109,
1.1298642637155185,
0.7339239908246997,
4.3679339... | [
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0,
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] | [
49,
49,
49,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004447543> | InCl | Imm2 | Cl-In | 6 | # generated using pymatgen
data_InCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22315956
_cell_length_b 6.40386809
_cell_length_c 8.43182261
_cell_angle_alpha 112.31782631
_cell_angle_beta 104.50294791
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02609 | null | null | 0.000032 | 1,882.036454 | 10.047584 |
[
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2.3763815838062947,
2.3545033962683783,
4.4885024341535775,
6.003238606113038,
... | [
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6.389484112255762,
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0,
0,
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] | [
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142776> | InCl3 | P-1 | Cl-In | 8 | # generated using pymatgen
data_InCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88680056
_cell_length_b 7.28227480
_cell_length_c 7.43107665
_cell_angle_alpha 65.88336625
_cell_angle_beta 64.87065613
_cell_angle_gamma 66.35025836
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.053126 | null | null | -0 | 1,759.561347 | 2.762702 |
[
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5.500678238320375,
6.624520995981053,
2.9125080365395073,
5.903681163135918,
10.24624897770251... | [
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0,
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] | [
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002262371> | InCl3 | P-1 | Cl-In | 8 | # generated using pymatgen
data_InCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91833396
_cell_length_b 7.46789171
_cell_length_c 9.44406814
_cell_angle_alpha 69.57610684
_cell_angle_beta 89.94382260
_cell_angle_gamma 74.88281242
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.087014 | null | null | -0 | 1,759.561347 | 6.374285 |
[
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1.139758174345663e-16,
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3.031040090512048,
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] | [
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-1.857335054686543,
0,
0,
7.12039887
] | [
49,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003874612> | InCl3 | Cmmm | Cl-In | 4 | # generated using pymatgen
data_InCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72273271
_cell_length_b 5.14294982
_cell_length_c 7.12039887
_cell_angle_alpha 111.17034518
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077235 | null | null | -0 | 1,759.561347 | 7.995616 |
[
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3.1385357039894175,
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1.1569070178006648,
1.1143329549... | [
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-1.0263754757364483,
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0,
6.89569157
] | [
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142774> | InCl3 | C2/m | Cl-In | 8 | # generated using pymatgen
data_InCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57727347
_cell_length_b 6.57727347
_cell_length_c 6.89569157
_cell_angle_alpha 98.97762689
_cell_angle_beta 98.97762689
_cell_angle_gamma 119.97528501
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000059 | null | null | -0.000006 | 1,759.561347 | 5.34591 |
[
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3.091742219321277,
4.120996688557619,
2.066858665647575,
3.90566535511743,
8.154293075332761,
5... | [
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2.282625839405117,
5.479185448198988,
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0,
0,
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] | [
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142775> | InCl3 | R-3 | Cl-In | 8 | # generated using pymatgen
data_InCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58528702
_cell_length_b 6.58528702
_cell_length_c 7.60262028
_cell_angle_alpha 64.33597379
_cell_angle_beta 64.33597379
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0 | null | null | -0.000007 | 1,759.561347 | 5.460095 |
[
1.509357330335615,
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5.0781910622120385,
2.7469326950000004,
5.04945700769942,
6.657208496625915,
8.240798085,
5.43234058230... | [
6.98786506,
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4.790398542820506e-16,
0,
0,
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] | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003218594> | InCl3 | Pnma | Cl-In | 16 | # generated using pymatgen
data_InCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98786506
_cell_length_b 7.82331452
_cell_length_c 10.98773078
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069499 | null | null | 0 | 1,759.561347 | 3.474491 |
[
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2.67817593... | [
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49,
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49,
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003293000> | In5Cl6 | C2/m | Cl-In | 11 | # generated using pymatgen
data_In5Cl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39339769
_cell_length_b 7.39339769
_cell_length_c 7.71399414
_cell_angle_alpha 99.17453314
_cell_angle_beta 99.17453314
_cell_angle_gamma 112.35836520
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073797 | null | null | 0.002525 | 1,864.822168 | 14.203199 |
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1.676094278... | [
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29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6790 | Ba2Y(CuO2)4 | Cmmm | Ba-Cu-O-Y | 15 | # generated using pymatgen
data_Ba2Y(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88992200
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_chemical_formula_structu... | 0 | 0 | null | 0.000002 | 1,754.143101 | 99.910851 |
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17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003202071> | InCl5 | Cm | Cl-In | 6 | # generated using pymatgen
data_InCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69617161
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_chemical_formula_structural ... | 0 | null | null | -0.000019 | 1,696.550296 | 3.083561 |
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37,
27,
27,
34,
34
] | [
1,
1,
1
] | mp-570091 | Rb(CoSe)2 | I4/mmm | Co-Rb-Se | 5 | # generated using pymatgen
data_Rb(CoSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91114551
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.032805 | 0 | 38.339276 | 0.021099 | 3,131.019887 | 39.369648 |
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37,
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27,
27,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002333740> | Rb2CoSe3 | Cmcm | Co-Rb-Se | 12 | # generated using pymatgen
data_Rb2CoSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28183863
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_chemical_formula_structural... | 0.068022 | null | null | 0.005491 | 3,502.537648 | 17.44659 |
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34
] | [
1,
1,
1
] | alex<agm002264130> | RbCoSe2 | R-3m | Co-Rb-Se | 4 | # generated using pymatgen
data_RbCoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76496320
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081597 | null | null | 0.000007 | 3,215.041107 | 36.348873 |
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63,
63,
49,
49,
49,
49,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-608777 | Eu(InAs)2 | P6_3/mmc | As-Eu-In | 10 | # generated using pymatgen
data_Eu(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28902099
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_cell_length_c 18.01084938
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.001879 | 0 | null | null | 2,878.45098 | 42.308052 |
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] | [
63,
49,
49,
33,
33
] | [
1,
1,
1
] | alex<agm002199167> | Eu(InAs)2 | R-3m | As-Eu-In | 5 | # generated using pymatgen
data_Eu(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22163832
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08492 | null | null | 0.049055 | 2,878.45098 | 38.30238 |
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1.043058992... | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-608490 | NaHgCl3 | Pnma | Cl-Hg-Na | 20 | # generated using pymatgen
data_NaHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17223597
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_cell_length_c 16.78869224
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051341 | 2.5331 | null | null | 2,403.059169 | 13.947741 |
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2.077035279286631,
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7.641921235... | [
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80,
80,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003708504> | NaHgCl3 | P2_1/m | Cl-Hg-Na | 10 | # generated using pymatgen
data_NaHgCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08623666
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033501 | null | null | 0.000028 | 2,403.059169 | 10.911752 |
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17,
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17,
17
] | [
1,
1,
1
] | alex<agm003448635> | Na2HgCl4 | C2/m | Cl-Hg-Na | 7 | # generated using pymatgen
data_Na2HgCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18460744
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.038511 | null | null | 0.000014 | 2,207.975107 | 19.368713 |
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1.75435213749559... | [
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80,
80,
17,
17
] | [
1,
1,
1
] | alex<agm001050596> | NaHgCl | R-3m | Cl-Hg-Na | 6 | # generated using pymatgen
data_NaHgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64080871
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.09559 | null | null | -0.000011 | 2,650.256902 | 12.962956 |
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56,
39,
39,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005023326> | BaYCuO3 | Cmcm | Ba-Cu-O-Y | 12 | # generated using pymatgen
data_BaYCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75665241
_cell_length_b 6.96644782
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_cell_angle_gamma 105.64193384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068983 | null | null | 0.000029 | 1,972.678162 | 78.244888 |
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-568802 | KBi(PSe3)2 | P2_1 | Bi-K-P-Se | 20 | # generated using pymatgen
data_KBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06342427
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.002413 | 1.7637 | null | null | 3,510.480853 | 11.523005 |
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4.0819348946... | [
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677203> | K3Na2ScF9 | P-3m1 | F-K-Na-Sc | 15 | # generated using pymatgen
data_K3Na2ScF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03796562
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.039212 | null | null | 0.00403 | 3,497.460995 | 36.614258 |
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4.92992636352159... | [
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9
] | [
1,
1,
1
] | alex<agm004497854> | K2NaSc3F12 | R-3m | F-K-Na-Sc | 18 | # generated using pymatgen
data_K2NaSc3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56839882
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.043285 | null | null | 0.000036 | 3,282.91327 | 34.027706 |
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0,
0,
5.674371003051812,... | [
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21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005067279> | KNaScF5 | C2/c | F-K-Na-Sc | 16 | # generated using pymatgen
data_KNaScF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27993571
_cell_length_b 6.27993571
_cell_length_c 7.97206223
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.019505 | null | null | -0 | 3,156.824928 | 27.428017 |
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81,
81,
50,
80,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-570051 | Tl2SnHgTe4 | I-42m | Hg-Sn-Te-Tl | 8 | # generated using pymatgen
data_Tl2SnHgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14549854
_cell_length_b 7.14549854
_cell_length_c 7.14549854
_cell_angle_alpha 105.28179936
_cell_angle_beta 105.28179936
_cell_angle_gamma 118.22054376
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.015297 | 0.1204 | null | -0 | 4,820.241337 | 24.129322 |
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50,
80,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004777341> | TlSn2HgTe4 | P2/m | Hg-Sn-Te-Tl | 8 | # generated using pymatgen
data_TlSn2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51612036
_cell_length_b 7.69971105
_cell_length_c 7.78476541
_cell_angle_alpha 108.14310462
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.058022 | null | null | -0.000295 | 4,190.822804 | 35.254787 |
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3,
20,
31,
7
] | [
1,
1,
1
] | alex<agm005190377> | LiCaGaN | I4mm | Ca-Ga-Li-N | 4 | # generated using pymatgen
data_LiCaGaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52561838
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_cell_length_c 5.84612237
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000013 | 1,749.510703 | 62.527599 |
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17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004670113> | Cs3Na2SmCl8 | P-3m1 | Cl-Cs-Na-Sm | 14 | # generated using pymatgen
data_Cs3Na2SmCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70131712
_cell_length_b 7.70131712
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.079198 | null | null | 0 | 3,763.418197 | 12.203239 |
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62,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004962956> | CsNa2SmCl6 | R3 | Cl-Cs-Na-Sm | 10 | # generated using pymatgen
data_CsNa2SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36197477
_cell_length_b 7.36197477
_cell_length_c 7.97472555
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_cell_angle_beta 62.51078103
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.036641 | null | null | 0 | 2,962.592481 | 10.641459 |
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11,
62,
62,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004914984> | CsNaSm2Cl8 | P2/m | Cl-Cs-Na-Sm | 12 | # generated using pymatgen
data_CsNaSm2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99815683
_cell_length_b 7.16079796
_cell_length_c 8.61660957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.14922827
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.093191 | null | null | 0.000028 | 2,926.885707 | 13.347093 |
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11,
11,
11,
12,
31,
31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004624449> | Na3Mg(GaO3)2 | C2/m | Ga-Mg-Na-O | 12 | # generated using pymatgen
data_Na3Mg(GaO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27916440
_cell_length_b 5.27981729
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_cell_angle_alpha 81.09053477
_cell_angle_beta 71.95369600
_cell_angle_gamma 60.00409049
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.090683 | null | null | 0.007664 | 1,093.898623 | 99.415787 |
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11,
62,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004679680> | Cs3Na2SmCl9 | P-3m1 | Cl-Cs-Na-Sm | 15 | # generated using pymatgen
data_Cs3Na2SmCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67526936
_cell_length_b 7.67526936
_cell_length_c 9.78526070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.070321 | null | null | 0.00191 | 3,675.635594 | 14.535016 |
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0,
4.964784
] | [
38,
13,
14,
1
] | [
1,
1,
1
] | mp-570485 | SrAlSiH | P3m1 | Al-H-Si-Sr | 4 | # generated using pymatgen
data_SrAlSiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22939071
_cell_length_b 4.22939071
_cell_length_c 4.96478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.6257 | 51.883296 | 0 | 2,228.142386 | 50.517971 |
[
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3.1823753... | [
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] | [
38,
38,
38,
38,
13,
13,
14,
14,
1,
1
] | [
1,
1,
1
] | alex<agm005001143> | Sr2AlSiH | P2_1/m | Al-H-Si-Sr | 10 | # generated using pymatgen
data_Sr2AlSiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24316707
_cell_length_b 6.33994804
_cell_length_c 9.30740253
_cell_angle_alpha 103.67584888
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.055528 | null | null | -0.000043 | 2,521.794567 | 39.591213 |
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0,
5.262552
] | [
56,
13,
14,
1
] | [
1,
1,
1
] | mp-571093 | BaAlSiH | P3m1 | Al-Ba-H-Si | 4 | # generated using pymatgen
data_BaAlSiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33422752
_cell_length_b 4.33422752
_cell_length_c 5.26255200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.7093 | null | -0 | 1,927.913886 | 43.453979 |
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47,
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34,
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34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-571288 | KTa(AgSe2)2 | Ama2 | Ag-K-Se-Ta | 16 | # generated using pymatgen
data_KTa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16634258
_cell_length_b 8.38719889
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_cell_angle_alpha 90.00000000
_cell_angle_beta 107.47020487
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 1.7478 | null | null | 2,730.339134 | 15.684793 |
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2.4374886... | [
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47,
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34,
34,
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34
] | [
1,
1,
1
] | alex<agm004774160> | KTa(AgSe2)2 | I222 | Ag-K-Se-Ta | 8 | # generated using pymatgen
data_KTa(AgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69180338
_cell_length_b 6.84681960
_cell_length_c 6.84681960
_cell_angle_alpha 70.64914069
_cell_angle_beta 60.74616157
_cell_angle_gamma 60.74616157
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.077991 | null | null | 0 | 2,730.339134 | 21.202166 |
[
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... | [
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] | [
60,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | mp-569294 | NdB2Rh2C | I4/mmm | B-C-Nd-Rh | 6 | # generated using pymatgen
data_NdB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87723800
_cell_length_b 3.87723800
_cell_length_c 5.82380660
_cell_angle_alpha 109.44357167
_cell_angle_beta 109.44357167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0 | 5,585.007599 | 189.55603 |
[
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1.3858638454788... | [
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6,
6,
6,
6,
6,
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7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-568932 | Cd2Os(CN)6 | P-31m | C-Cd-N-Os | 15 | # generated using pymatgen
data_Cd2Os(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45403142
_cell_length_b 6.45403142
_cell_length_c 6.63650000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.078987 | 2.4507 | null | 0.000003 | 3,679.226566 | 25.665623 |
[
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0,
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0,
4.256113899999999
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3,
13,
32
] | [
1,
1,
1
] | mp-5920 | LiAlGe | F-43m | Al-Ge-Li | 3 | # generated using pymatgen
data_LiAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25611390
_cell_length_b 4.25611390
_cell_length_c 4.25611390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.0527 | 60.956155 | 0 | 1,821.932371 | 61.20554 |
[
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1.02236432,
1.0031620286472984,
0.5200956839680725,
3.06709296,
... | [
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0,
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3,
3,
3,
3,
13,
13,
13,
13,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003088833> | LiAlGe | Pnma | Al-Ge-Li | 12 | # generated using pymatgen
data_LiAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08945728
_cell_length_b 6.88209398
_cell_length_c 7.59804842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073032 | null | null | 0 | 1,821.932371 | 49.898129 |
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0.005066657004766... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1040974 | HoZn(MoO3)2 | Pc | Ho-Mo-O-Zn | 20 | # generated using pymatgen
data_HoZn(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41899100
_cell_length_b 5.64055000
_cell_length_c 7.99040204
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.64078051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.083738 | 1.1326 | null | 0.040948 | 3,281.496926 | 139.914841 |
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2.8226707593446596,
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2.1882148587311776,
3.880800812823338,
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3,
3,
3,
13,
13,
13,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003088828> | LiAlGe | Imm2 | Al-Ge-Li | 9 | # generated using pymatgen
data_LiAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22072993
_cell_length_b 6.20483631
_cell_length_c 7.41088723
_cell_angle_alpha 114.74811051
_cell_angle_beta 106.54483158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088389 | null | null | 0.000009 | 1,821.932371 | 54.611134 |
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] | [
3,
3,
13,
13,
32,
32
] | [
1,
1,
1
] | alex<agm003088812> | LiAlGe | P4/nmm | Al-Ge-Li | 6 | # generated using pymatgen
data_LiAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06827508
_cell_length_b 4.06827508
_cell_length_c 6.70108172
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089846 | null | null | -0 | 1,821.932371 | 46.847725 |
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6.82937124
] | [
3,
3,
13,
13,
32,
32
] | [
1,
1,
1
] | alex<agm002157224> | LiAlGe | P6_3mc | Al-Ge-Li | 6 | # generated using pymatgen
data_LiAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24150575
_cell_length_b 4.24150575
_cell_length_c 6.82937124
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06286 | null | null | 0.000076 | 1,821.932371 | 53.41288 |
[
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1.6890948308695204,
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4.012962050457365,
1.1990837279727307,
2.34084183319493... | [
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6.003269415441697,
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0,
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] | [
3,
3,
3,
3,
3,
3,
3,
3,
13,
32,
32
] | [
1,
1,
1
] | alex<agm003526107> | Li8AlGe2 | C2/m | Al-Ge-Li | 11 | # generated using pymatgen
data_Li8AlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56075484
_cell_length_b 6.69191912
_cell_length_c 6.90761381
_cell_angle_alpha 67.79127622
_cell_angle_beta 70.72362494
_cell_angle_gamma 70.07646014
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095022 | null | null | -0.000097 | 2,354.063939 | 31.823217 |
[
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0,
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] | [
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0,
4.1770271
] | [
3,
3,
13,
32
] | [
1,
1,
1
] | alex<agm001210869> | Li2AlGe | P4/mmm | Al-Ge-Li | 4 | # generated using pymatgen
data_Li2AlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86744511
_cell_length_b 3.86744511
_cell_length_c 4.17702710
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070456 | null | null | 0 | 1,967.356625 | 47.815258 |
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5.6954309925... | [
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19,
19,
19,
19,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003618325> | CsKSb2 | Pnma | Cs-K-Sb | 16 | # generated using pymatgen
data_CsKSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59390799
_cell_length_b 8.49932986
_cell_length_c 11.12537959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069572 | null | null | 0 | 4,589.168399 | 13.226086 |
[
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0,
9.1577696625,
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0,
3.0525898875,
... | [
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0,
12.21035955
] | [
55,
55,
55,
55,
19,
19,
51,
51
] | [
1,
1,
1
] | alex<agm002282973> | Cs2KSb | P6_3/mmc | Cs-K-Sb | 8 | # generated using pymatgen
data_Cs2KSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32540594
_cell_length_b 6.32540594
_cell_length_c 12.21035955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 5,367.992727 | 7.997797 |
[
0,
0,
0,
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55,
55,
19,
19,
19,
19,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002985349> | Cs(KSb)2 | P4/mbm | Cs-K-Sb | 10 | # generated using pymatgen
data_Cs(KSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07001115
_cell_length_b 9.48684522
_cell_length_c 9.48684522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099179 | null | null | -0 | 4,813.704532 | 12.210879 |
[
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3.2601558824752614,
2.86414015,
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2.6516... | [
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6.490714251014297,
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0,
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] | [
55,
55,
19,
19,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003312922> | Cs2K2Sb3 | C2/m | Cs-K-Sb | 7 | # generated using pymatgen
data_Cs2K2Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72828030
_cell_length_b 8.05784270
_cell_length_c 8.32728223
_cell_angle_alpha 118.30293743
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.82087394
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.061123 | null | null | 0.000139 | 4,793.307262 | 12.125364 |
[
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4.197480021578719,
15.987352775100076,
0.9297477724999997,
3.088604943934349,
7.955360220352407,
2.78... | [
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18.67164068
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25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003103402> | CsMnSe2 | Pnma | Cs-Mn-Se | 16 | # generated using pymatgen
data_CsMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71899109
_cell_length_b 7.44188986
_cell_length_c 18.67164068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040469 | null | null | 0.030715 | 3,460.079514 | 21.979033 |
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3.1511319596382057,
1.262934671542571,
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] | [
67,
67,
30,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002304601> | Ho2ZnMoO6 | P1 | Ho-Mo-O-Zn | 10 | # generated using pymatgen
data_Ho2ZnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52163239
_cell_length_b 5.57123023
_cell_length_c 5.82442707
_cell_angle_alpha 90.59474093
_cell_angle_beta 118.16394009
_cell_angle_gamma 119.59253436
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.072836 | null | null | 0.015356 | 2,900.72848 | 130.939941 |
[
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1.3584376699483065,
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3.6992030... | [
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] | [
55,
55,
25,
25,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003103386> | CsMnSe2 | Immm | Cs-Mn-Se | 8 | # generated using pymatgen
data_CsMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46957454
_cell_length_b 7.49537072
_cell_length_c 7.93344754
_cell_angle_alpha 118.08409718
_cell_angle_beta 110.16446777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000374 | null | null | 0.015151 | 3,460.079514 | 16.940042 |
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2.1918736767808484,
2.2804725020886423,
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5.1143719124... | [
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] | [
55,
55,
25,
25,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002856130> | CsMnSe2 | I-42d | Cs-Mn-Se | 8 | # generated using pymatgen
data_CsMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06069243
_cell_length_b 7.06069243
_cell_length_c 7.06069243
_cell_angle_alpha 102.06208488
_cell_angle_beta 113.29805115
_cell_angle_gamma 113.29805115
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.04837 | null | null | 0.029862 | 3,460.079514 | 17.238119 |
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3.2289013894185885,
1.842002338823605,
1.37307398003064,
2.7413975910472574,
-0.187953690... | [
5.419447994464556,
0,
-0.9952338595811203,
-2.014654755785234,
6.461380574488883,
-3.3975285754730495,
0,
0,
7.57307554
] | [
55,
55,
25,
25,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003103397> | CsMnSe2 | C2/c | Cs-Mn-Se | 8 | # generated using pymatgen
data_CsMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51007323
_cell_length_b 7.57307554
_cell_length_c 7.57307554
_cell_angle_alpha 116.65598683
_cell_angle_beta 100.40592199
_cell_angle_gamma 100.40592199
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.015084 | 3,460.079514 | 17.889099 |
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