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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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1.8565058785274222... | [
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49,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6017 | Na3In(PO4)2 | C2/m | In-Na-O-P | 14 | # generated using pymatgen
data_Na3In(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18433714
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_cell_angle_beta 89.78467251
_cell_angle_gamma 64.49921387
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 3.2677 | null | 0.000031 | 1,723.304448 | 58.763428 |
[
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2.795077167608... | [
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6152 | La2ZnIrO6 | P2_1/c | Ir-La-O-Zn | 20 | # generated using pymatgen
data_La2ZnIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59016200
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.029629 | 0 | null | 0.007621 | 4,406.900519 | 154.553223 |
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5... | [
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57,
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77,
8,
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8,
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] | [
1,
1,
1
] | alex<agm002303957> | La2ZnIrO6 | R-3 | Ir-La-O-Zn | 10 | # generated using pymatgen
data_La2ZnIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55076512
_cell_length_b 5.55076512
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_cell_angle_alpha 62.69768259
_cell_angle_beta 62.69768259
_cell_angle_gamma 62.69768259
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.049467 | null | null | 0.007791 | 4,406.900519 | 153.086548 |
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3.261... | [
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17,
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8,
8,
8,
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8,
8,
8
] | [
1,
1,
1
] | mp-616501 | InCu6ClO8 | Fm-3m | Cl-Cu-In-O | 16 | # generated using pymatgen
data_InCu6ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52287338
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.0098 | 1,392.976977 | 136.676331 |
[
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] | [
19,
19,
80,
8,
8
] | [
1,
1,
1
] | mp-5860 | K2HgO2 | I4/mmm | Hg-K-O | 5 | # generated using pymatgen
data_K2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99505600
_cell_length_b 3.99505600
_cell_length_c 7.62396813
_cell_angle_alpha 105.18914473
_cell_angle_beta 105.18914473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.0773 | null | 0 | 3,863.900685 | 26.912197 |
[
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2.6853687099999997,
4.974022713440414,
5.54118208... | [
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19,
19,
19,
19,
19,
19,
80,
8,
8
] | [
1,
1,
1
] | alex<agm003507488> | K7HgO2 | Cmmm | Hg-K-O | 10 | # generated using pymatgen
data_K7HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37073742
_cell_length_b 8.52088832
_cell_length_c 8.52088832
_cell_angle_alpha 117.89050333
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074627 | null | null | 0.000394 | 5,152.087168 | 19.825838 |
[
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0,
9.09501698
] | [
19,
19,
80,
8
] | [
1,
1,
1
] | alex<agm005104552> | K2HgO | R3m | Hg-K-O | 4 | # generated using pymatgen
data_K2HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06157379
_cell_length_b 4.06157379
_cell_length_c 9.09501698
_cell_angle_alpha 77.09791056
_cell_angle_beta 77.09791056
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.070433 | null | null | 0.000001 | 4,046.475138 | 19.151381 |
[
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0,
0,
3.1389009700189185,
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5.436735959999999
] | [
57,
57,
12,
30
] | [
1,
1,
1
] | alex<agm002696967> | La2MgZn | Fm-3m | La-Mg-Zn | 4 | # generated using pymatgen
data_La2MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43673596
_cell_length_b 5.43673596
_cell_length_c 5.43673596
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053484 | null | null | 0.000001 | 2,714.492012 | 41.273933 |
[
0.7391922573562947,
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0,
0,
2.934698453622801,
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0,
10.50576429
] | [
19,
19,
80,
8
] | [
1,
1,
1
] | alex<agm001929449> | K2HgO | R-3m | Hg-K-O | 4 | # generated using pymatgen
data_K2HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03894677
_cell_length_b 4.03894677
_cell_length_c 10.50576429
_cell_angle_alpha 78.91732298
_cell_angle_beta 78.91732298
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088516 | null | null | 0.000048 | 4,046.475138 | 16.903275 |
[
1.9700796649999999,
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5.618488916882981,
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6.280411556804013,
0.025181906605201487,
1.9700796649999996,
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2.555136937668... | [
3.94015933,
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8.832121508983287,
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9.64874908
] | [
19,
19,
19,
19,
19,
19,
80,
80,
8,
8
] | [
1,
1,
1
] | alex<agm003722400> | K3HgO | Cmmm | Hg-K-O | 10 | # generated using pymatgen
data_K3HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94015933
_cell_length_b 9.64874908
_cell_length_c 9.64874908
_cell_angle_alpha 113.74246879
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0566 | null | null | -0.000001 | 4,415.757135 | 20.902388 |
[
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] | [
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0,
5.45370964
] | [
19,
19,
19,
80,
8
] | [
1,
1,
1
] | alex<agm002564289> | K3HgO | Pm-3m | Hg-K-O | 5 | # generated using pymatgen
data_K3HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45370964
_cell_length_b 5.45370964
_cell_length_c 5.45370964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.064507 | null | null | 0.00051 | 4,415.757135 | 16.855089 |
[
2.1231124245146796e-10,
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4.521231585,
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] | [
19,
19,
19,
19,
19,
80,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003658332> | K5HgO4 | C2/m | Hg-K-O | 10 | # generated using pymatgen
data_K5HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10914509
_cell_length_b 7.43731894
_cell_length_c 9.04246317
_cell_angle_alpha 111.15465500
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.03662556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055177 | null | null | 0.004077 | 4,480.461295 | 27.156498 |
[
0,
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0.9811236488326459,
2.976623351525923,
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] | [
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0,
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] | [
55,
33,
33,
45,
45
] | [
1,
1,
1
] | mp-569012 | Cs(AsRh)2 | I4/mmm | As-Cs-Rh | 5 | # generated using pymatgen
data_Cs(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06681400
_cell_length_b 4.06681400
_cell_length_c 8.01639147
_cell_angle_alpha 104.69397034
_cell_angle_beta 104.69397034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | -0 | 6,229.113476 | 45.177418 |
[
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1.6290554999999995,
4.454772919551199,
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4.8871665,
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6.540095426472953,
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] | [
37,
37,
23,
23,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-570099 | RbVBr3 | P6_3/mmc | Br-Rb-V | 10 | # generated using pymatgen
data_RbVBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51622200
_cell_length_b 7.55185171
_cell_length_c 7.55185171
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000338 | 0.5839 | 13.898858 | 0.018642 | 6,221.452228 | 13.40707 |
[
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] | [
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3.2613806060945817e-16,
0,
0,
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] | [
37,
23,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004482132> | RbVBr3 | Pm-3m | Br-Rb-V | 5 | # generated using pymatgen
data_RbVBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32623873
_cell_length_b 5.32623873
_cell_length_c 5.32623873
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088077 | null | null | 0.019858 | 6,221.452228 | 15.960564 |
[
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6.006981502042774,
1.4119639452843693,
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... | [
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] | [
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37,
37,
23,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003571232> | Rb3VBr6 | Fmmm | Br-Rb-V | 10 | # generated using pymatgen
data_Rb3VBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66418283
_cell_length_b 7.66418283
_cell_length_c 8.53513468
_cell_angle_alpha 111.15290014
_cell_angle_beta 111.15290014
_cell_angle_gamma 101.31884552
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.077836 | null | null | 0.004947 | 6,380.078191 | 10.037406 |
[
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0,
4.7276885090302825,
3.3429806040730288,
8.188596700000002,
3.6861184051855354,
4.815983171092622,
6.3845443604961085,
5.769258612875026,
1.8699780370534365,
9.99264... | [
7.0915327635454215,
0,
4.094298350000001,
2.363844254515141,
6.68596120814606,
4.094298350000001,
0,
0,
8.1885967
] | [
37,
37,
37,
23,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004482120> | Rb3VBr6 | Fm-3m | Br-Rb-V | 10 | # generated using pymatgen
data_Rb3VBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18859670
_cell_length_b 8.18859670
_cell_length_c 8.18859670
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064703 | null | null | 0.005151 | 6,380.078191 | 7.750537 |
[
2.9912656455892352,
3.2664268706699837,
0.7095907939459822,
1.6731900083059181,
1.827103878711564,
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0,
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3.9410461172672293,
4.303575982295498,
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0.7234095366279248,
0.7899547670860493,
2.441755361173453,
2.107822812977715,
5.093530749381547,
7... | [
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5.093530749381547,
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0,
9.386956470502394
] | [
37,
37,
23,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm001077161> | Rb2VBr4 | I4/mmm | Br-Rb-V | 7 | # generated using pymatgen
data_Rb2VBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33295142
_cell_length_b 5.33295142
_cell_length_c 9.38695647
_cell_angle_alpha 106.50277576
_cell_angle_beta 106.50277576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036635 | null | null | 0.012299 | 6,286.626921 | 15.813249 |
[
0.8802398289557611,
3.8809635,
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2.2738259403218364,
1.2936545,
3.16098132178315,
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3.8809635,
1.4984045130349923,
2.9813775143438797,
3.8809635,
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0.17268825493371767,
1.2936545,
0.8617195328799203,
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... | [
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0,
0,
8.18547781
] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1038882 | MgCd2 | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21677600
_cell_length_b 5.17461800
_cell_length_c 8.18547781
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.33194592
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027062 | 0 | null | -0.000005 | 1,221.951454 | 42.247936 |
[
0,
0,
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0,
0,
6.027124081336672,
1.9243673299999997,
1.92436733,
3.8918489400000005,
1.9243673299999997,
1.92436733,
2.356670291068238e-16
] | [
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3.84873466,
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0,
0,
7.78369788
] | [
57,
57,
12,
30
] | [
1,
1,
1
] | alex<agm003186561> | La2MgZn | P4/mmm | La-Mg-Zn | 4 | # generated using pymatgen
data_La2MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84873466
_cell_length_b 3.84873466
_cell_length_c 7.78369788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.023117 | null | null | 0.000736 | 2,714.492012 | 35.221996 |
[
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1.4610776527826015,
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0.20306308176792484,
0.2055519323453055,
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0.5927909047521767,
2.1477948965113245,
1.2492911505685145,
-0.1... | [
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6.14459526105131,
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7.41757178
] | [
37,
37,
23,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003468802> | Rb2VBr5 | I4mm | Br-Rb-V | 8 | # generated using pymatgen
data_Rb2VBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41757178
_cell_length_b 7.41757178
_cell_length_c 7.41757178
_cell_angle_alpha 99.29183713
_cell_angle_beta 114.78840641
_cell_angle_gamma 114.78840641
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.048224 | null | null | 0.006517 | 6,365.499131 | 8.511824 |
[
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1.0252468175,
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4.450614037109612,
3.0757404525,
3.304344605224463,
4.001357564129493,
3.0757404525,
1.960052830634352,
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1.025246817499999... | [
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0,
9.13245085
] | [
67,
67,
14,
14,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm002240248> | HoSi2Au | P2_1/m | Au-Ho-Si | 8 | # generated using pymatgen
data_HoSi2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10098727
_cell_length_b 4.11332386
_cell_length_c 9.13245085
_cell_angle_alpha 99.52238560
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068389 | null | null | 0 | 1,828.462748 | 92.166534 |
[
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1.751630255,
0,
1.5033804849716452,
1.7516302549999998,
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] | [
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4.46439658,
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0,
0,
8.05373975
] | [
67,
67,
14,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003412001> | Ho2SiAu3 | Pmm2 | Au-Ho-Si | 6 | # generated using pymatgen
data_Ho2SiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50326051
_cell_length_b 4.46439658
_cell_length_c 8.05373975
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056783 | null | null | 0 | 1,730.052565 | 83.807884 |
[
2.3196369282947447,
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1.5522658320606784,
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3.6592149627058355,
3.265297125,
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1.... | [
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4.3537295,
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0,
9.70772996
] | [
67,
67,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003634000> | HoSiAu2 | P2_1/m | Au-Ho-Si | 8 | # generated using pymatgen
data_HoSiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89859773
_cell_length_b 4.35372950
_cell_length_c 9.70772996
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.27111390
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080235 | null | null | 0 | 1,590.091638 | 102.978783 |
[
2.085069422233218,
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2.9422172595978746,
5.348971125,
0.0006450191223498392,
3.8140176223238846,
3.911845436901345... | [
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2.540241300907943e-16,
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5.228000595396999,
3.44298965216001e-16,
0,
0,
7.1319615
] | [
67,
67,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002241847> | HoSiAu2 | Cmcm | Au-Ho-Si | 8 | # generated using pymatgen
data_HoSiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14852887
_cell_length_b 5.62282881
_cell_length_c 7.13196150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.59926414
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009953 | null | null | 0 | 1,590.091638 | 99.953423 |
[
1.0627012325,
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2.998610879659328,
3.1881036974999994,
4.251086081173202,
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1.16701892202626,
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3.1881036975,
1.8277434370664625,
0.9906750933318722,
1.062701232... | [
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2.6028673256621445e-16,
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5.443134495136518,
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0,
8.01978298
] | [
67,
67,
67,
67,
14,
14,
79,
79
] | [
1,
1,
1
] | alex<agm003629010> | Ho2SiAu | P2_1/m | Au-Ho-Si | 8 | # generated using pymatgen
data_Ho2SiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25080493
_cell_length_b 5.81762065
_cell_length_c 8.01978298
_cell_angle_alpha 110.66999969
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054014 | null | null | -0.000007 | 2,248.317677 | 82.018341 |
[
2.136020172906405,
4.448503364604161,
5.452972260229884,
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0.8600973037624907,
8.704378629770115,
2.136020171867158,
1.4585401039879982,
3.5393377... | [
4.2720403,
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14.15735089
] | [
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67,
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003330338> | Ho3Si3Au2 | Cmcm | Au-Ho-Si | 16 | # generated using pymatgen
data_Ho3Si3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27204030
_cell_length_b 5.72222187
_cell_length_c 14.15735089
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.91836098
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.02297 | null | null | 0.004111 | 2,067.915453 | 91.277946 |
[
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0.7932160009372964,
1.7544791450000006,
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] | [
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0,
0,
7.01791658
] | [
3,
3,
5,
5,
6,
6
] | [
1,
1,
1
] | mp-9244 | LiBC | P6_3/mmc | B-C-Li | 6 | # generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74778083
_cell_length_b 2.74778083
_cell_length_c 7.01791658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0 | 0.8471 | 153.150611 | null | 1,907.741905 | 163.506439 |
[
0.4022381949065295,
0.2532436489474076,
2.8992026559003077,
2.3347526361236164,
1.4699282277231729,
1.6404135625563891,
1.1197448594472001,
0.7049760010045917,
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] | [
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2.3336580627158092,
0.9524484009087818,
0,
0,
3.9921446
] | [
3,
5,
6
] | [
1,
1,
1
] | alex<agm003088640> | LiBC | R3m | B-C-Li | 3 | # generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75764818
_cell_length_b 2.75764818
_cell_length_c 3.99214460
_cell_angle_alpha 69.79474305
_cell_angle_beta 69.79474305
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | 0.043468 | null | null | -0.000003 | 1,907.741905 | 116.327187 |
[
-6.197760427095745e-16,
1.5861768707906385,
3.5628281000000004,
1.373669465,
0.7930884353953191,
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0,
0,
1.78141405
] | [
2.7473389300000006,
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7.782577786468792e-16,
-1.3736694650000012,
2.3792653061859577,
1.6822599133987076e-16,
0,
0,
3.5628281
] | [
3,
5,
6
] | [
1,
1,
1
] | alex<agm003088639> | LiBC | P-6m2 | B-C-Li | 3 | # generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74733893
_cell_length_b 2.74733893
_cell_length_c 3.56282810
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.016028 | null | null | 0 | 1,907.741905 | 165.847321 |
[
3.162628720296826,
0,
7.4556633676528525,
0.5792297913904255,
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0.781939603337329,
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1.8744521141849162,
2.600769405,
-0.04143457954515022,
1.866806660008026,
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4.57860636127783... | [
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5.20153881,
3.185023927153616e-16,
0,
0,
9.24758999
] | [
57,
57,
57,
57,
12,
30
] | [
1,
1,
1
] | alex<agm003750067> | La4MgZn | P2/m | La-Mg-Zn | 6 | # generated using pymatgen
data_La4MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74845994
_cell_length_b 5.20153881
_cell_length_c 9.24758999
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.85945907
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099903 | null | null | 0.000597 | 2,880.449523 | 39.138695 |
[
-2.7154581577525316e-16,
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3.01550938,
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2.138006677215646,
1.8276598451036443,
4.52326407,
0,
2.1857339500000004,
3.01550938,
1.34451904... | [
6.03101876,
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6.57268639,
4.0246096746564364e-16,
0,
0,
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] | [
52,
52,
52,
52,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82
] | [
1,
1,
1
] | mp-605028 | Te2Pd3Pb2 | Pmmn | Pb-Pd-Te | 14 | # generated using pymatgen
data_Te2Pd3Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03101876
_cell_length_b 6.57268639
_cell_length_c 8.74293580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | 34.09859 | null | 4,601.743422 | 31.472128 |
[
-9.074936217305189e-16,
2.6107361286630035,
3.702186299416282,
2.26096381,
1.3053680643315015,
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0,
0,
1.232753331276079
] | [
4.52192762,
0,
1.2809578411729376e-15,
-2.260963810000001,
3.9161041929945046,
2.768882092904504e-16,
0,
0,
4.59781672
] | [
52,
46,
82
] | [
1,
1,
1
] | alex<agm001266152> | TePdPb | P3m1 | Pb-Pd-Te | 3 | # generated using pymatgen
data_TePdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52192762
_cell_length_b 4.52192762
_cell_length_c 4.59781672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068832 | null | null | 0 | 4,191.922397 | 51.709133 |
[
1.6529764629538994,
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4.840985167522956,
2.8136917411383444,
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52,
52,
46,
46,
82,
82
] | [
1,
1,
1
] | alex<agm003608323> | TePdPb | Cmcm | Pb-Pd-Te | 6 | # generated using pymatgen
data_TePdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71480608
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_cell_length_c 7.25711418
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079871 | null | null | 0.000013 | 4,191.922397 | 50.644707 |
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52,
46,
82
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1,
1,
1
] | alex<agm001237935> | TePdPb | F-43m | Pb-Pd-Te | 3 | # generated using pymatgen
data_TePdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82370555
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046546 | null | null | -0.000011 | 4,191.922397 | 61.573303 |
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46,
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82,
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82
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1,
1,
1
] | alex<agm003418432> | TePd3Pb2 | C2/c | Pb-Pd-Te | 12 | # generated using pymatgen
data_TePd3Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39946341
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82,
82,
82,
82
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1,
1,
1
] | alex<agm003716146> | TePd3Pb | P2_1/c | Pb-Pd-Te | 20 | # generated using pymatgen
data_TePd3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77440451
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_chemical_formula_structural ... | 0.073326 | null | null | -0.000203 | 5,431.122527 | 88.265022 |
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1,
1,
1
] | alex<agm003489322> | Te(Pd3Pb)2 | P-62m | Pb-Pd-Te | 9 | # generated using pymatgen
data_Te(Pd3Pb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26963985
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1,
1,
1
] | alex<agm003743593> | TePd4Pb | Imma | Pb-Pd-Te | 12 | # generated using pymatgen
data_TePd4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91511909
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46,
46,
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82,
82
] | [
1,
1,
1
] | alex<agm003529864> | Te(Pd4Pb)2 | C2/m | Pb-Pd-Te | 11 | # generated using pymatgen
data_Te(Pd4Pb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36753219
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_chemical_formula_structu... | 0.078358 | null | null | -0.000082 | 5,872.165126 | 123.71463 |
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57,
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33,
33
] | [
1,
1,
1
] | mp-569674 | La(CoAs)2 | I4/mmm | As-Co-La | 5 | # generated using pymatgen
data_La(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08000400
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12,
12,
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30,
30
] | [
1,
1,
1
] | alex<agm003461972> | La(Mg2Zn)2 | Cmmm | La-Mg-Zn | 7 | # generated using pymatgen
data_La(Mg2Zn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34161478
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.072593 | null | null | 0.000091 | 1,983.333174 | 42.751057 |
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27,
27,
27,
27,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002143743> | La(CoAs)2 | P4/nmm | As-Co-La | 10 | # generated using pymatgen
data_La(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22771082
_cell_length_b 4.22771082
_cell_length_c 9.52738880
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.009606 | 3,315.713417 | 109.667915 |
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57,
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57,
27,
33,
33
] | [
1,
1,
1
] | alex<agm002264841> | La6CoAs2 | P-62m | As-Co-La | 9 | # generated using pymatgen
data_La6CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07680034
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.05742 | null | null | 0.002819 | 3,206.778563 | 52.558655 |
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33,
33,
33
] | [
1,
1,
1
] | alex<agm002263570> | La(Co3As2)2 | P-6m2 | As-Co-La | 11 | # generated using pymatgen
data_La(Co3As2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73609253
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_chemical_formula_structu... | 0.041542 | null | null | 0.003467 | 3,261.928229 | 153.207855 |
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34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-570823 | Ba(BSe3)2 | Cmce | B-Ba-Se | 18 | # generated using pymatgen
data_Ba(BSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93254976
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_cell_angle_gamma 111.73061337
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.7096 | null | -0 | 1,990.235796 | 13.486115 |
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003716902> | BaBSe3 | P2_1/c | B-Ba-Se | 20 | # generated using pymatgen
data_BaBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09861568
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047087 | null | null | -0.000008 | 2,045.478653 | 24.441027 |
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] | [
1,
1,
1
] | alex<agm003590842> | Sr(CoAs3)4 | Im-3 | As-Co-Sr | 17 | # generated using pymatgen
data_Sr(CoAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26963434
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.034599 | null | null | 0.000521 | 3,677.627003 | 96.078766 |
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72,
49,
79,
79
] | [
1,
1,
1
] | mp-574025 | HfInAu2 | Fm-3m | Au-Hf-In | 4 | # generated using pymatgen
data_HfInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80811822
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046936 | 0 | 126.648733 | 0.000018 | 1,582.622282 | 124.865356 |
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0,
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] | [
72,
49,
79,
79
] | [
1,
1,
1
] | alex<agm001140798> | HfInAu2 | P4/mmm | Au-Hf-In | 4 | # generated using pymatgen
data_HfInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21985385
_cell_length_b 3.21985385
_cell_length_c 7.79073184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084793 | null | null | 0.000322 | 1,582.622282 | 99.167442 |
[
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79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003751737> | HfInAu4 | C2/m | Au-Hf-In | 6 | # generated using pymatgen
data_HfInAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67801702
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_cell_length_c 7.14246895
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.01258 | null | null | 0 | 1,370.339925 | 112.561142 |
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72,
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49,
49,
79
] | [
1,
1,
1
] | alex<agm003438484> | Hf3In2Au | P4/mmm | Au-Hf-In | 6 | # generated using pymatgen
data_Hf3In2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11233614
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.035949 | null | null | -0 | 2,129.216272 | 106.303642 |
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57,
57,
12,
12,
12,
30,
30
] | [
1,
1,
1
] | alex<agm003312445> | La2Mg3Zn2 | C2/m | La-Mg-Zn | 7 | # generated using pymatgen
data_La2Mg3Zn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67968624
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.09388 | null | null | 0.000014 | 2,380.313651 | 37.814919 |
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49,
49,
79
] | [
1,
1,
1
] | alex<agm001209107> | HfIn2Au | P4/mmm | Au-Hf-In | 4 | # generated using pymatgen
data_HfIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30206220
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061569 | null | null | 0 | 1,851.473025 | 89.038002 |
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72,
72,
72,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002217072> | Hf3In3Au2 | P-62m | Au-Hf-In | 8 | # generated using pymatgen
data_Hf3In3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20351373
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_chemical_formula_structura... | 0.022528 | null | null | 0.000158 | 1,942.967594 | 96.159302 |
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49,
49,
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49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003367702> | Hf4In5Au2 | P2/m | Au-Hf-In | 11 | # generated using pymatgen
data_Hf4In5Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12157913
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.034337 | null | null | 0.000274 | 2,020.477531 | 96.797989 |
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-569060 | Cs2PSe5 | P-1 | Cs-P-Se | 16 | # generated using pymatgen
data_Cs2PSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59215224
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.4824 | null | null | 3,619.154288 | 6.021553 |
[
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] | [
21,
51,
46
] | [
1,
1,
1
] | mp-569779 | ScSbPd | F-43m | Pd-Sb-Sc | 3 | # generated using pymatgen
data_ScSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50891023
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_cell_length_c 4.50891023
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.0155 | 96.802469 | 0 | 5,373.316139 | 95.146561 |
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... | [
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21,
21,
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51,
51,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002184720> | ScSbPd | Pnma | Pd-Sb-Sc | 12 | # generated using pymatgen
data_ScSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27445690
_cell_length_b 7.09199047
_cell_length_c 8.03220360
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097168 | null | null | 0 | 5,373.316139 | 95.320679 |
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51,
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46,
46
] | [
1,
1,
1
] | alex<agm002239045> | ScSbPd | P6_3mc | Pd-Sb-Sc | 6 | # generated using pymatgen
data_ScSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48663743
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_cell_length_c 7.11599101
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078154 | null | null | -0.000106 | 5,373.316139 | 98.791237 |
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] | [
21,
51,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003760671> | ScSbPd5 | P4/mmm | Pd-Sb-Sc | 7 | # generated using pymatgen
data_ScSbPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09742825
_cell_length_b 4.09742825
_cell_length_c 7.34969047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 6,973.346657 | 124.981606 |
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21,
21,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003635346> | ScSbPd2 | Pmmn | Pd-Sb-Sc | 8 | # generated using pymatgen
data_ScSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86358891
_cell_length_b 4.95205250
_cell_length_c 6.01308869
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044914 | null | null | 0 | 6,109.786544 | 113.705475 |
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] | [
21,
51,
46,
46
] | [
1,
1,
1
] | alex<agm002184710> | ScSbPd2 | Fm-3m | Pd-Sb-Sc | 4 | # generated using pymatgen
data_ScSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67844329
_cell_length_b 4.67844329
_cell_length_c 4.67844329
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066863 | null | null | -0 | 6,109.786544 | 124.623001 |
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5.45099086429... | [
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57,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30
] | [
1,
1,
1
] | alex<agm003748667> | LaMg4Zn | Pmma | La-Mg-Zn | 12 | # generated using pymatgen
data_LaMg4Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47229563
_cell_length_b 7.84909177
_cell_length_c 8.39629614
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087728 | null | null | 0.000077 | 2,001.409845 | 37.574932 |
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21,
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46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003532363> | Sc2SbPd8 | Immm | Pd-Sb-Sc | 11 | # generated using pymatgen
data_Sc2SbPd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60871633
_cell_length_b 5.84749205
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_cell_angle_alpha 111.45953486
_cell_angle_beta 106.78011981
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.098903 | null | null | 0 | 7,177.082601 | 136.590897 |
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5.... | [
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81,
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47,
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47,
47,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003365758> | Tl2Ag5Te4 | Fmmm | Ag-Te-Tl | 11 | # generated using pymatgen
data_Tl2Ag5Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80769939
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1,
1,
1
] | alex<agm003378369> | Tl3(AgTe)4 | Immm | Ag-Te-Tl | 11 | # generated using pymatgen
data_Tl3(AgTe)4
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1,
1,
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] | alex<agm003456643> | Tl(Ag2Te)2 | P4_2/mnm | Ag-Te-Tl | 14 | # generated using pymatgen
data_Tl(Ag2Te)2
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] | alex<agm003031922> | TlAgTe2 | P-1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031948> | TlAgTe2 | Pna2_1 | Ag-Te-Tl | 16 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm002133149> | TlAgTe2 | I-42d | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031951> | TlAgTe2 | Cmcm | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031926> | TlAgTe2 | P-1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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] | [
1,
1,
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] | alex<agm003168171> | TlAgTe2 | Pmmm | Ag-Te-Tl | 4 | # generated using pymatgen
data_TlAgTe2
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1,
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] | alex<agm003438170> | La3Mg2Zn | P4/mmm | La-Mg-Zn | 6 | # generated using pymatgen
data_La3Mg2Zn
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] | [
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1,
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] | alex<agm003168172> | TlAgTe2 | R-3m | Ag-Te-Tl | 4 | # generated using pymatgen
data_TlAgTe2
_symmetry_space_group_name_H-M 'P 1'
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] | [
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1,
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] | alex<agm003031931> | TlAgTe2 | C2/m | Ag-Te-Tl | 4 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031923> | TlAgTe2 | P1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031937> | TlAgTe2 | P2_1/c | Ag-Te-Tl | 16 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031913> | TlAgTe2 | C2 | Ag-Te-Tl | 4 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031947> | TlAgTe2 | Pna2_1 | Ag-Te-Tl | 16 | # generated using pymatgen
data_TlAgTe2
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] | alex<agm003031921> | TlAgTe2 | P-1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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47,
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52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003031920> | TlAgTe2 | P-1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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_cell_length_a 4.88013239
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_chemical_formula_structural ... | 0.023999 | null | null | -0.000227 | 4,810.960813 | 29.798927 |
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1,
1,
1
] | alex<agm003031919> | TlAgTe2 | P1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
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1,
1,
1
] | alex<agm004290264> | TlAgTe2 | C2/m | Ag-Te-Tl | 4 | # generated using pymatgen
data_TlAgTe2
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1,
1,
1
] | alex<agm003586555> | La3MgZn8 | R3m | La-Mg-Zn | 12 | # generated using pymatgen
data_La3MgZn8
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_cell_length_a 5.57935020
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1,
1,
1
] | alex<agm003031941> | TlAgTe2 | C2/c | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAgTe2
_symmetry_space_group_name_H-M 'P 1'
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] | [
1,
1,
1
] | alex<agm003561292> | TlAg4Te3 | P4/mmm | Ag-Te-Tl | 8 | # generated using pymatgen
data_TlAg4Te3
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52,
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] | [
1,
1,
1
] | alex<agm003425952> | TlAg3Te2 | C2/m | Ag-Te-Tl | 12 | # generated using pymatgen
data_TlAg3Te2
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1,
1,
1
] | alex<agm003731069> | TlAgTe3 | C2/c | Ag-Te-Tl | 10 | # generated using pymatgen
data_TlAgTe3
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] | [
1,
1,
1
] | alex<agm003548883> | Tl(AgTe)3 | R-3 | Ag-Te-Tl | 14 | # generated using pymatgen
data_Tl(AgTe)3
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_cell_length_a 7.74242532
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52,
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] | [
1,
1,
1
] | alex<agm003470650> | Tl2AgTe5 | P1 | Ag-Te-Tl | 8 | # generated using pymatgen
data_Tl2AgTe5
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] | [
1,
1,
1
] | alex<agm003430793> | Tl3AgTe2 | Ibam | Ag-Te-Tl | 12 | # generated using pymatgen
data_Tl3AgTe2
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] | [
1,
1,
1
] | mp-569743 | Ti4MnBi2 | I4/mcm | Bi-Mn-Ti | 14 | # generated using pymatgen
data_Ti4MnBi2
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_cell_length_a 5.03344769
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_chemical_formula_structural ... | 0 | 0 | null | null | 4,384.628918 | 93.505287 |
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] | [
1,
1,
1
] | mp-573119 | BiRhO3 | Pnma | Bi-O-Rh | 20 | # generated using pymatgen
data_BiRhO3
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_cell_length_a 5.44007200
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_chemical_formula_structural ... | 0.061916 | 0.4103 | 173.648168 | 0.000073 | 5,838.339343 | 176.213776 |
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1,
1,
1
] | alex<agm003724076> | BiRhO3 | C2/m | Bi-O-Rh | 10 | # generated using pymatgen
data_BiRhO3
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] | [
1,
1,
1
] | alex<agm003645270> | La5Mg4Zn | P4/mmm | La-Mg-Zn | 10 | # generated using pymatgen
data_La5Mg4Zn
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_cell_length_a 3.91411147
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] | [
1,
1,
1
] | alex<agm002172127> | BiRhO3 | C2/c | Bi-O-Rh | 20 | # generated using pymatgen
data_BiRhO3
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_cell_length_a 5.48897270
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_chemical_formula_structural ... | 0.095907 | null | null | 0 | 5,838.339343 | 167.182205 |
[
3.250060103474455,
2.3391459122712437,
5.379845842250548,
0.0035206772154127747,
0.002533915513764376,
0.00582780012560267,
1.5124222733985082,
1.08852644745433,
2.503522525805509,
4.758961699657551,
3.4251384442118096,
7.877540567930457,
2.819024835468341,
2.689870905662141,
7.703160849... | [
4.928254910516138,
0,
2.590263352124947,
1.5648239420019476,
4.673223993514959,
2.5902633521249467,
0,
0,
5.56750938
] | [
83,
83,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002172128> | BiRhO3 | R3c | Bi-O-Rh | 10 | # generated using pymatgen
data_BiRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56750938
_cell_length_b 5.56750938
_cell_length_c 5.56750938
_cell_angle_alpha 62.27383420
_cell_angle_beta 62.27383420
_cell_angle_gamma 62.27383420
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071706 | null | null | -0.000001 | 5,838.339343 | 152.006897 |
[
3.558717015,
2.7361422881505915,
7.951405293892983,
3.5587170149999996,
6.6484292131505915,
4.886450291107018,
1.186239005,
1.1761446368494086,
3.6721200988929836,
1.1862390049999998,
5.088431561849409,
0.6071650961070169,
1.186239005,
0.091120448804267,
6.8426526845672475,
3.558717014... | [
4.74495602,
0,
2.905447600993982e-16,
-4.791169660047291e-16,
7.82457385,
4.791169660047291e-16,
0,
0,
8.55857039
] | [
3,
3,
3,
3,
20,
20,
20,
20,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-569501 | LiCaBi | Pnma | Bi-Ca-Li | 12 | # generated using pymatgen
data_LiCaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74495602
_cell_length_b 7.82457385
_cell_length_c 8.55857039
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.5601 | null | null | 5,246.698234 | 28.89361 |
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