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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55,
15,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-675011 | CsPF6 | R-3m | Cs-F-P | 8 | # generated using pymatgen
data_CsPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71406291
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_cell_length_c 6.02727216
_cell_angle_alpha 61.70461224
_cell_angle_beta 61.70461224
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0 | 7.1409 | null | null | 4,053.64384 | 13.362438 |
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55,
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9,
9,
9,
9,
9
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1,
1,
1
] | alex<agm002149486> | CsPF6 | R-3 | Cs-F-P | 8 | # generated using pymatgen
data_CsPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18215106
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_cell_length_c 5.18215106
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_cell_angle_gamma 96.12819910
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.003254 | null | null | -0 | 4,053.64384 | 15.527568 |
[
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0.8713566... | [
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55,
55,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003469441> | Cs2PF5 | I4mm | Cs-F-P | 8 | # generated using pymatgen
data_Cs2PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32652267
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076359 | null | null | 0.000002 | 4,837.755081 | 17.327597 |
[
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1.043481503... | [
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19,
63,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-624928 | KEu(CuTe2)2 | P4mm | Cu-Eu-K-Te | 8 | # generated using pymatgen
data_KEu(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47859582
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4.126002021... | [
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58,
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46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003507056> | Ce2AlPd6 | P-3m1 | Al-Ce-Pd | 9 | # generated using pymatgen
data_Ce2AlPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75092332
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_chemical_formula_structural... | 0.034582 | null | null | 0.007725 | 6,348.363988 | 107.137924 |
[
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1.140712491458,
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3.9580992570869995,... | [
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29,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-6449 | CdCu2SiS4 | Pmn2_1 | Cd-Cu-S-Si | 16 | # generated using pymatgen
data_CdCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28440300
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural... | 0 | 0.9803 | null | 0.00001 | 1,245.723553 | 60.005013 |
[
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... | [
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48,
29,
29,
14,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002242450> | CdCu2SiS4 | I-42m | Cd-Cu-S-Si | 8 | # generated using pymatgen
data_CdCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47826009
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_cell_angle_alpha 115.08988132
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_chemical_formula_structur... | 0.001993 | null | null | 0.000005 | 1,245.723553 | 65.382355 |
[
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19,
19,
11,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-6586 | K2NaAlF6 | Fm-3m | Al-F-K-Na | 10 | # generated using pymatgen
data_K2NaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83612986
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 6.858 | null | -0 | 3,189.969064 | 51.956211 |
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0,
3.56896408,
2.393620513640147... | [
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13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004497911> | K2NaAl3F12 | R-3m | Al-F-K-Na | 18 | # generated using pymatgen
data_K2NaAl3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11004407
_cell_length_b 7.11004407
_cell_length_c 7.13792816
_cell_angle_alpha 60.12914102
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.009542 | null | null | -0 | 2,432.083693 | 48.130829 |
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1... | [
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11,
11,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677267> | K3Na2AlF9 | P-3m1 | Al-F-K-Na | 15 | # generated using pymatgen
data_K3Na2AlF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87185652
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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... | 0.030478 | null | null | 0.004226 | 3,186.158549 | 39.891502 |
[
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2.858769,
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2.799203168750706... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6732 | La2MgIrO6 | P2_1/c | Ir-La-Mg-O | 20 | # generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59841100
_cell_length_b 5.71753800
_cell_length_c 7.96373363
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.92605401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.007846 | 4,523.812613 | 149.270767 |
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... | [
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] | [
57,
57,
12,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002231934> | La2MgIrO6 | R-3 | Ir-La-Mg-O | 10 | # generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55545974
_cell_length_b 5.55545974
_cell_length_c 5.55545974
_cell_angle_alpha 61.93594313
_cell_angle_beta 61.93594313
_cell_angle_gamma 61.93594313
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.022441 | null | null | 0.007894 | 4,523.812613 | 147.968689 |
[
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2.6631646213409934,
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3.550076563... | [
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30,
30,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6391 | Na2ZnSiO4 | Pc | Na-O-Si-Zn | 16 | # generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33388356
_cell_length_b 5.54266394
_cell_length_c 7.04154098
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.71162302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 3.1743 | null | null | 1,019.06669 | 72.820282 |
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... | [
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14,
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8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004760910> | Na2ZnSiO4 | Pmn2_1 | Na-O-Si-Zn | 16 | # generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37715789
_cell_length_b 6.15636436
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.036815 | null | null | 0.00006 | 1,019.06669 | 68.960823 |
[
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... | [
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29,
29,
29,
29,
15,
15,
15,
15,
8,
8
] | [
1,
1,
1
] | mp-6309 | La3Cu4(P2O)2 | I4/mmm | Cu-La-O-P | 13 | # generated using pymatgen
data_La3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04964600
_cell_length_b 4.04964600
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_cell_angle_alpha 98.46767697
_cell_angle_beta 98.46767697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.00021 | 2,807.180859 | 85.897797 |
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0,
0,
5.44066379
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12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-972954 | MgCd2 | P-62m | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16920700
_cell_length_b 5.44066379
_cell_length_c 5.44066379
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045124 | 0 | 43.077997 | -0.000002 | 1,221.951454 | 42.366676 |
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46,
46,
46
] | [
1,
1,
1
] | alex<agm003686461> | Ce(Al2Pd)6 | R-3m | Al-Ce-Pd | 19 | # generated using pymatgen
data_Ce(Al2Pd)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27094212
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_chemical_formula_struct... | 0.083437 | null | null | 0.002602 | 5,321.318124 | 104.296219 |
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57,
29,
29,
15,
15,
8,
8
] | [
1,
1,
1
] | alex<agm005202504> | LaCuPO | P4/nmm | Cu-La-O-P | 8 | # generated using pymatgen
data_LaCuPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04524808
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035083 | null | null | 0.000023 | 2,773.951545 | 85.270401 |
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8,
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8,
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8,
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8
] | [
1,
1,
1
] | mp-680690 | LaCu3(RuO3)4 | Im-3 | Cu-La-O-Ru | 20 | # generated using pymatgen
data_LaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53453233
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_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.036798 | 0 | null | 0.016078 | 4,371.062043 | 186.7155 |
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8
] | [
1,
1,
1
] | alex<agm004987241> | La2CuRuO6 | C2/m | Cu-La-O-Ru | 10 | # generated using pymatgen
data_La2CuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50229937
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.061373 | null | null | 0.022385 | 3,367.408096 | 126.657684 |
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8,
8
] | [
1,
1,
1
] | alex<agm005076445> | SrErRuO6 | P-31c | Er-O-Ru-Sr | 18 | # generated using pymatgen
data_SrErRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53797777
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_cell_length_c 10.47066558
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.057012 | null | null | 0.007189 | 3,624.157033 | 86.007927 |
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9,
9,
9,
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9,
9
] | [
1,
1,
1
] | mp-6591 | SrLiAlF6 | P-31c | Al-F-Li-Sr | 18 | # generated using pymatgen
data_SrLiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15742816
_cell_length_b 5.15742816
_cell_length_c 10.33484704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 7.3154 | null | null | 2,080.300659 | 38.415504 |
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38,
3,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005072067> | SrLiAlF6 | P312 | Al-F-Li-Sr | 9 | # generated using pymatgen
data_SrLiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15807069
_cell_length_b 5.15807069
_cell_length_c 5.17236608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.000376 | null | null | -0 | 2,080.300659 | 27.86315 |
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3,
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13,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004896433> | SrLi2AlF8 | P-1 | Al-F-Li-Sr | 12 | # generated using pymatgen
data_SrLi2AlF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58968717
_cell_length_b 4.63990306
_cell_length_c 6.99606188
_cell_angle_alpha 95.07047306
_cell_angle_beta 90.21603978
_cell_angle_gamma 91.66298978
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.084821 | null | null | 0.006831 | 2,054.142002 | 53.656704 |
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19,
20,
6,
8,
8,
8,
9
] | [
1,
1,
1
] | mp-6867 | KCaCO3F | P-6m2 | C-Ca-F-K-O | 7 | # generated using pymatgen
data_KCaCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50731200
_cell_length_b 5.16420276
_cell_length_c 5.16420276
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.3552 | null | null | 2,529.50879 | 40.797359 |
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34,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-643776 | Na2ZnH4(SeO5)2 | P-1 | H-Na-O-Se-Zn | 19 | # generated using pymatgen
data_Na2ZnH4(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66352095
_cell_length_b 6.04361964
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_cell_angle_alpha 108.91277453
_cell_angle_beta 98.57560196
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_symmetry_Int_Tables_number 1
_chemical_formula_str... | 0 | 3.0449 | null | null | 1,228.298978 | 43.826675 |
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49,
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33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-650513 | Ca3(InAs2)2 | Pnnm | As-Ca-In | 18 | # generated using pymatgen
data_Ca3(InAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37977546
_cell_length_b 6.66428754
_cell_length_c 16.25755294
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0 | null | null | 2,830.190881 | 41.755157 |
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13,
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46
] | [
1,
1,
1
] | alex<agm003359469> | Ce3Al9Pd2 | Immm | Al-Ce-Pd | 14 | # generated using pymatgen
data_Ce3Al9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38291175
_cell_length_b 8.31304190
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_cell_angle_alpha 73.60809418
_cell_angle_beta 74.71523262
_cell_angle_gamma 74.71523262
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.02773 | null | null | 0.007509 | 3,708.39227 | 82.309776 |
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] | [
20,
49,
33
] | [
1,
1,
1
] | alex<agm004053049> | CaInAs | P3m1 | As-Ca-In | 3 | # generated using pymatgen
data_CaInAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22331329
_cell_length_b 4.22331329
_cell_length_c 5.48389919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097162 | null | null | 0 | 2,564.814009 | 33.541275 |
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] | [
20,
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49,
49,
33,
33
] | [
1,
1,
1
] | alex<agm002259982> | CaInAs | P4/nmm | As-Ca-In | 6 | # generated using pymatgen
data_CaInAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23948342
_cell_length_b 4.23948342
_cell_length_c 9.36407573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038913 | null | null | -0 | 2,564.814009 | 32.609592 |
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] | [
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0,
6.55690281
] | [
20,
49,
49,
33
] | [
1,
1,
1
] | alex<agm003169607> | CaIn2As | Amm2 | As-Ca-In | 4 | # generated using pymatgen
data_CaIn2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95849214
_cell_length_b 4.42332316
_cell_length_c 6.55690281
_cell_angle_alpha 109.71263010
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.093693 | null | null | -0 | 2,376.641879 | 43.037319 |
[
0,
0,
0,
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0.9646903333421947,
2.4038550213631966,
4.463214477188069,
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0,
9.24657302
] | [
20,
49,
49,
33,
33
] | [
1,
1,
1
] | alex<agm002203325> | Ca(InAs)2 | R-3m | As-Ca-In | 5 | # generated using pymatgen
data_Ca(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23879077
_cell_length_b 4.23879077
_cell_length_c 9.24657302
_cell_angle_alpha 76.74950834
_cell_angle_beta 76.74950834
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000029 | 2,666.529856 | 40.610096 |
[
1.3769924990524023,
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0,
0,
2.753984998104805,
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0,
4.77004194
] | [
3,
3,
31,
51
] | [
1,
1,
1
] | mp-631316 | Li2GaSb | Fm-3m | Ga-Li-Sb | 4 | # generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77004194
_cell_length_b 4.77004194
_cell_length_c 4.77004194
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054171 | 0.629 | null | null | 2,944.815816 | 40.934887 |
[
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0,
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0,
1.2743852839268974e-16,
2.08122911,
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0,
0,
4.27014721
] | [
3,
3,
31,
51
] | [
1,
1,
1
] | alex<agm001210971> | Li2GaSb | P4/mmm | Ga-Li-Sb | 4 | # generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16245822
_cell_length_b 4.27014721
_cell_length_c 4.27014721
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079597 | null | null | -0 | 2,944.815816 | 42.980133 |
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0.5730665618981816,
0.8733980266056649,
1.934963909680... | [
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3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
51
] | [
1,
1,
1
] | alex<agm003530683> | Li8Ga2Sb | C2/m | Ga-Li-Sb | 11 | # generated using pymatgen
data_Li8Ga2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47390497
_cell_length_b 5.29448049
_cell_length_c 7.87737893
_cell_angle_alpha 90.91399528
_cell_angle_beta 106.49739042
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.015707 | null | null | 0 | 2,879.858178 | 29.809568 |
[
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2.4176086248263485e-18,
8.47683675582764,
0.4583514638752853,
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1.92864879417035... | [
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0,
8.95560436948796
] | [
11,
11,
22,
22,
51,
51,
8
] | [
1,
1,
1
] | mp-6328 | Na2Ti2Sb2O | I4/mmm | Na-O-Sb-Ti | 7 | # generated using pymatgen
data_Na2Ti2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14132990
_cell_length_b 4.14132990
_cell_length_c 8.95560437
_cell_angle_alpha 103.36858080
_cell_angle_beta 103.36858080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.021535 | 0 | null | null | 2,522.554287 | 52.772575 |
[
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0,
3.698639715,
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0,
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5.03482556707534... | [
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51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005063870> | NaTiSbO5 | C2/c | Na-O-Sb-Ti | 16 | # generated using pymatgen
data_NaTiSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79985271
_cell_length_b 5.79985271
_cell_length_c 7.39727943
_cell_angle_alpha 104.07520066
_cell_angle_beta 104.07520066
_cell_angle_gamma 105.97607544
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.023716 | null | null | -0 | 1,988.397674 | 79.531166 |
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3.6193468082636624,
11.676080087401871,
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0.23337885718452386,
1.64717... | [
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56,
56,
68,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6583 | Ba2Er(CuO2)4 | Cmmm | Ba-Cu-Er-O | 15 | # generated using pymatgen
data_Ba2Er(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87346400
_cell_length_b 3.89120400
_cell_length_c 13.86912846
_cell_angle_alpha 98.06421861
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.000235 | 1,936.046355 | 101.780746 |
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6.588704073487632,
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4.442218869485758,
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3.217809051339306,
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... | [
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58,
58,
13,
13,
13,
13,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | alex<agm003352452> | Ce3Al7Pd2 | R-3m | Al-Ce-Pd | 12 | # generated using pymatgen
data_Ce3Al7Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56304662
_cell_length_b 5.56304662
_cell_length_c 9.35059510
_cell_angle_alpha 72.69427989
_cell_angle_beta 72.69427989
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.004807 | null | null | 0.00024 | 3,886.181482 | 94.62471 |
[
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3.751575325177,
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0,
10.086989462236,
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0,
5.8943845,
1.9173809999999998,
1.96... | [
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0,
11.788769
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56,
56,
68,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-622110 | Ba2ErCu3O7 | Pmmm | Ba-Cu-Er-O | 13 | # generated using pymatgen
data_Ba2ErCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83476200
_cell_length_b 3.93312500
_cell_length_c 11.78876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.033235 | 0 | null | 0.000039 | 2,004.121165 | 107.637375 |
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0,
0,
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0,
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0,
1.3907031824121487,
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1.94028927,
6.218950557587851,... | [
3.88057854,
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3.88057854,
2.3761690439254547e-16,
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0,
7.60965374
] | [
56,
68,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174191> | BaErCu2O5 | P4/mmm | Ba-Cu-Er-O | 9 | # generated using pymatgen
data_BaErCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88057854
_cell_length_b 3.88057854
_cell_length_c 7.60965374
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.062081 | null | null | 0.001438 | 2,081.382714 | 122.239914 |
[
6.118442304371545,
5.357985708813524,
10.597453004999998,
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11.439745670130911,
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3.982527546373738,
10.597453004999998,
2.0394808225100025,
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3.532484334999999... | [
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7.06496867
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1,
1,
1,
46,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-643397 | H8Pd(NCl3)2 | Fm-3m | Cl-H-N-Pd | 17 | # generated using pymatgen
data_H8Pd(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06496867
_cell_length_b 7.06496867
_cell_length_c 7.06496867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.005516 | 1.0972 | null | null | 3,411.893773 | 13.742109 |
[
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0.5268599280060247,
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3.349980977523354,
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1.6642592124766469,
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3.8541284880324973,
2.5071200950000003,
2.4492059818032255,
2.1907603861508904,
2.840835109433825e-1... | [
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5.013715042936468,
3.070015129634982e-16,
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0,
5.01424019
] | [
1,
1,
1,
1,
46,
7,
17,
17,
17
] | [
1,
1,
1
] | alex<agm001234440> | H4PdNCl3 | P-4m2 | Cl-H-N-Pd | 9 | # generated using pymatgen
data_H4PdNCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94514406
_cell_length_b 5.01371519
_cell_length_c 5.01424019
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.98612253
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018991 | null | null | 0 | 4,488.386393 | 17.961035 |
[
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2.605909989272053,
3.523322380863567,
1.9043100181630215,
3.0526993932082163,
-0.230320694136... | [
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16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-643570 | NiH2SO5 | C2/c | H-Ni-O-S | 18 | # generated using pymatgen
data_NiH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16848026
_cell_length_b 5.16848026
_cell_length_c 7.50728615
_cell_angle_alpha 106.88123618
_cell_angle_beta 106.88123618
_cell_angle_gamma 98.29083147
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | null | 937.619542 | 54.281197 |
[
5.19195928358608,
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8.99273727,
1.7306530945286933,
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2.5421009496541713,
3.747465594213878,
4.4030480027701175,
2.5421009496541713,
3.747465594213878,
7.58726... | [
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2.9975790899999994,
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4.895026156090889,
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] | [
56,
56,
39,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6430 | Ba2YReO6 | Fm-3m | Ba-O-Re-Y | 10 | # generated using pymatgen
data_Ba2YReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99515818
_cell_length_b 5.99515818
_cell_length_c 5.99515818
_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 | null | 0.013132 | 2,362.074197 | 131.847946 |
[
5.613995789390873,
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2.7852930606486055,
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4.327507090901709,
3.937515331574251,
2.881400668541971,
4.687436886746956,
5.935820299461... | [
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38,
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63,
52,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-676932 | SrLiEuTeO6 | Pc | Eu-Li-O-Sr-Te | 20 | # generated using pymatgen
data_SrLiEuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65758210
_cell_length_b 5.80837618
_cell_length_c 7.86183415
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.54723698
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.021237 | 2.8365 | null | null | 3,055.250835 | 107.398865 |
[
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3.2878378583652936,
8.053525109999999,
0.774950815030654,
0.547972976394216,
4.026762555000001,
3.099803260122609,
0.5479729763942156,
2.6845083700000014,
0.774950815030654,
0.547972976394216,
1.342254185000002,... | [
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2.6845083700000005,
1.5499016300613033,
4.383783811153725,
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0,
0,
5.369016739999999
] | [
64,
64,
44,
44,
44,
44
] | [
1,
1,
1
] | mp-646926 | GdRu2 | Fd-3m | Gd-Ru | 6 | # generated using pymatgen
data_GdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36901674
_cell_length_b 5.36901674
_cell_length_c 5.36901674
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_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 0 | 0 | null | 0.121229 | 5,856.019923 | 178.091614 |
[
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82,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003507470> | Os2PbO7 | Cmmm | O-Os-Pb | 10 | # generated using pymatgen
data_Os2PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79118101
_cell_length_b 5.95031042
_cell_length_c 5.95031042
_cell_angle_alpha 116.21774591
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072432 | null | null | 0.003129 | 5,561.511675 | 169.334778 |
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8,
8,
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8,
8
] | [
1,
1,
1
] | alex<agm003522985> | Os2PbO8 | P-3m1 | O-Os-Pb | 11 | # generated using pymatgen
data_Os2PbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60645845
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050973 | null | null | 0.009429 | 5,448.355018 | 11.09389 |
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13,
13,
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13,
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46
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1,
1,
1
] | alex<agm003534546> | Ce2Al8Pd | P4/mmm | Al-Ce-Pd | 11 | # generated using pymatgen
data_Ce2Al8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36055862
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_chemical_formula_structural... | 0.024921 | null | null | 0.001025 | 3,213.141351 | 79.18119 |
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8,
8,
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8
] | [
1,
1,
1
] | alex<agm003573909> | Os(PbO2)3 | Cmc2_1 | O-Os-Pb | 20 | # generated using pymatgen
data_Os(PbO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15748513
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.034296 | null | null | 0.010308 | 3,192.208554 | 30.488125 |
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63,
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14,
14
] | [
1,
1,
1
] | mp-672294 | Eu(CoSi)2 | I4/mmm | Co-Eu-Si | 5 | # generated using pymatgen
data_Eu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91612400
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_cell_angle_alpha 109.87834643
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_cell_angle_gamma 90.00000000
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_chemical_formula_structur... | 0 | 0 | null | 0.088726 | 2,593.543092 | 129.875595 |
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63,
27,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316387> | EuCoSi3 | I4mm | Co-Eu-Si | 5 | # generated using pymatgen
data_EuCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10009389
_cell_length_b 4.10009389
_cell_length_c 5.64193538
_cell_angle_alpha 111.30661611
_cell_angle_beta 111.30661611
_cell_angle_gamma 90.00000000
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_chemical_formula_structural... | 0 | null | null | 0.081609 | 2,420.652489 | 99.068649 |
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643245 | K3MnH5 | I4/mcm | H-K-Mn | 18 | # generated using pymatgen
data_K3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59831091
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_cell_angle_alpha 118.61274459
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058666 | 1.5729 | null | null | 5,477.533703 | 14.754769 |
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25,
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1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002340345> | KMnH4 | C2/m | H-K-Mn | 12 | # generated using pymatgen
data_KMnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39283941
_cell_length_b 5.86042350
_cell_length_c 6.21986712
_cell_angle_alpha 118.10606148
_cell_angle_beta 99.71442557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037092 | null | null | -0 | 4,045.204447 | 35.850353 |
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19,
19,
25,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003478809> | K2MnH5 | I4mm | H-K-Mn | 8 | # generated using pymatgen
data_K2MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78142459
_cell_length_b 5.78142459
_cell_length_c 5.78142459
_cell_angle_alpha 92.53072494
_cell_angle_beta 118.54980092
_cell_angle_gamma 118.54980092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052737 | null | null | 0.028696 | 4,971.688631 | 13.195383 |
[
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3.7984452722489244... | [
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] | [
19,
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25,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm001084533> | K2MnH4 | I4/mmm | H-K-Mn | 7 | # generated using pymatgen
data_K2MnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94926664
_cell_length_b 3.94926664
_cell_length_c 7.47950777
_cell_angle_alpha 105.30788477
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091089 | null | null | 0.043883 | 4,971.688631 | 22.398317 |
[
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19,
25,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002340569> | K3MnH6 | Fm-3m | H-K-Mn | 10 | # generated using pymatgen
data_K3MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95193530
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_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004445 | null | null | 0.013431 | 5,477.533703 | 15.562489 |
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44,
44,
8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003521315> | Tb(RuO4)2 | Fm-3m | O-Ru-Tb | 11 | # generated using pymatgen
data_Tb(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73521058
_cell_length_b 6.73521058
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_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.060914 | null | null | 0.000375 | 4,444.820145 | 54.134365 |
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8,
8,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003570808> | Tb3RuO6 | R-3 | O-Ru-Tb | 20 | # generated using pymatgen
data_Tb3RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53566963
_cell_length_b 6.53566963
_cell_length_c 6.53566963
_cell_angle_alpha 97.99145747
_cell_angle_beta 97.99145747
_cell_angle_gamma 97.99145747
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06356 | null | null | 0.007435 | 3,464.554593 | 154.378464 |
[
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12,
12,
12,
12,
12,
12,
12,
48,
14
] | [
1,
1,
1
] | mp-1026704 | Mg14CdSi | P-6m2 | Cd-Mg-Si | 16 | # generated using pymatgen
data_Mg14CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27168783
_cell_length_b 6.27168783
_cell_length_c 10.34358105
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.066166 | 0 | null | -0 | 716.262052 | 38.88797 |
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49,
49,
28,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002181886> | InNiS2 | I-42d | In-Ni-S | 8 | # generated using pymatgen
data_InNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51762874
_cell_length_b 5.51762874
_cell_length_c 6.71986730
_cell_angle_alpha 114.23913573
_cell_angle_beta 114.23913573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076868 | null | null | 0.010689 | 1,606.648084 | 45.989323 |
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0,
10.48639954937
] | [
66,
66,
66,
28,
28,
5,
5,
6,
6,
6
] | [
1,
1,
1
] | alex<agm004487722> | Dy3Ni2B2C3 | I4/mmm | B-C-Dy-Ni | 10 | # generated using pymatgen
data_Dy3Ni2B2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58335291
_cell_length_b 3.58335291
_cell_length_c 10.48639955
_cell_angle_alpha 99.83765994
_cell_angle_beta 99.83765994
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.067189 | null | null | -0.000002 | 2,639.218575 | 164.541046 |
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3.76533579,
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66,
66,
28,
28,
5,
5,
6,
6
] | [
1,
1,
1
] | alex<agm002137567> | DyNiBC | P4/nmm | B-C-Dy-Ni | 8 | # generated using pymatgen
data_DyNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57979819
_cell_length_b 3.57979819
_cell_length_c 7.53067158
_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 | -0.000237 | 2,538.439015 | 169.145889 |
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6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644226 | BaH2C2O5 | C2/m | Ba-C-H-O | 20 | # generated using pymatgen
data_BaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53543485
_cell_length_b 6.53543485
_cell_length_c 7.03253864
_cell_angle_alpha 65.20109207
_cell_angle_beta 65.20109207
_cell_angle_gamma 75.61843878
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056518 | 3.1849 | null | 0.000002 | 1,524.210944 | 33.086708 |
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31,
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26,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-630372 | Tb4Ga6FeGe6 | Im-3m | Fe-Ga-Ge-Tb | 17 | # generated using pymatgen
data_Tb4Ga6FeGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45074391
_cell_length_b 7.45074391
_cell_length_c 7.45074391
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.034467 | 0 | null | -0.000034 | 2,375.45292 | 79.236092 |
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2.314830155,
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... | [
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1,
1,
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35,
35,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-642844 | BaH5BrO3 | P4/nmm | Ba-Br-H-O | 20 | # generated using pymatgen
data_BaH5BrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62966031
_cell_length_b 4.62966031
_cell_length_c 12.49658926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.038196 | 4.7616 | null | null | 3,360.07046 | 15.940398 |
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6644 | LiLa2RuO6 | P2_1/c | La-Li-O-Ru | 20 | # generated using pymatgen
data_LiLa2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55885880
_cell_length_b 5.79426691
_cell_length_c 7.86823778
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.80174895
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0.1881 | null | null | 3,625.690782 | 134.176895 |
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0
] | [
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0,
0,
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] | [
3,
57,
57,
44,
8
] | [
1,
1,
1
] | alex<agm001649720> | LiLa2RuO | P4/mmm | La-Li-O-Ru | 5 | # generated using pymatgen
data_LiLa2RuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82476647
_cell_length_b 5.03976816
_cell_length_c 5.03976816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062384 | null | null | 0.000082 | 4,247.972032 | 85.621216 |
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3.3316821220761152,
3.32334005850... | [
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1,
6,
6,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644418 | CaH2CClO3 | C2/m | C-Ca-Cl-H-O | 16 | # generated using pymatgen
data_CaH2CClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17008589
_cell_length_b 6.17008589
_cell_length_c 6.54945505
_cell_angle_alpha 107.64973489
_cell_angle_beta 112.10012109
_cell_angle_gamma 106.18872277
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.092195 | 3.5857 | null | null | 1,057.260261 | 26.879271 |
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] | [
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1.9094874150000003,
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0,
3.8189748299999997
] | [
70,
1,
1
] | [
1,
1,
1
] | mp-634751 | YbH2 | Fm-3m | H-Yb | 3 | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81897483
_cell_length_b 3.81897483
_cell_length_c 3.81897483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | 0.059303 | 0.0014 | null | -0.000068 | 3,100 | 42.887527 |
[
-1.5405115558608828,
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10.3696064,
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10.3696064,
0.0041451291870925585,
1.8201138613132997,
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0.01786895116303936... | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
14
] | [
1,
1,
1
] | mp-1026707 | Mg14CdSi | Amm2 | Cd-Mg-Si | 16 | # generated using pymatgen
data_Mg14CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27594706
_cell_length_b 6.27594706
_cell_length_c 10.36960640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.60826304
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.078727 | 0 | null | -0 | 716.262052 | 38.580967 |
[
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0,
0,
0,
0,
2.5378925
] | [
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0,
0,
5.075785
] | [
70,
70,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-632667 | YbH2 | P6_3/mmc | H-Yb | 6 | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79053623
_cell_length_b 3.79053623
_cell_length_c 5.07578500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.035382 | 0.5858 | null | 0 | 3,100 | 52.7439 |
[
2.65613625,
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0.8853787499999998... | [
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] | [
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70,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-864603 | YbH2 | Pnma | H-Yb | 12 | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54151500
_cell_length_b 5.77732300
_cell_length_c 6.70668600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | 0 | 2.9088 | null | 0.000013 | 3,100 | 38.661354 |
[
0.23789499930420233,
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1.1167635883255185,
0.2267144124024879,
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0.772401400667974,
4.092755257411495,
4.186951528885128,
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-0.969915409... | [
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7.73208169
] | [
63,
63,
63,
63,
63,
63,
63,
63,
77,
77
] | [
1,
1,
1
] | mp-623108 | Eu4Ir | I4_1/amd | Eu-Ir | 10 | # generated using pymatgen
data_Eu4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73208169
_cell_length_b 7.73208169
_cell_length_c 7.73208169
_cell_angle_alpha 107.34109344
_cell_angle_beta 107.34109344
_cell_angle_gamma 113.82101543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.16241 | 4,541.495963 | 32.752018 |
[
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1.3512525208307127,
1.1439923324999999,
3.5562489179063976,
2.29059251168769,
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1.9098060498305354,
4.203401913451711,
1.1439923324999999,
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] | [
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0,
0,
5.53656015
] | [
63,
63,
77,
77
] | [
1,
1,
1
] | alex<agm002209580> | EuIr | Cmcm | Eu-Ir | 4 | # generated using pymatgen
data_EuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57596933
_cell_length_b 4.58043758
_cell_length_c 5.53656015
_cell_angle_alpha 114.43456440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | 0 | null | null | 0.128865 | 6,450.858996 | 87.100075 |
[
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5.589150364698051,
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2.196981146368799,
4.87233093904188,
-0.02125834800308... | [
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] | [
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25,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-676780 | LiMn9Se10 | P-1 | Li-Mn-Se | 20 | # generated using pymatgen
data_LiMn9Se10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57067901
_cell_length_b 7.58622959
_cell_length_c 8.52102189
_cell_angle_alpha 102.81388742
_cell_angle_beta 97.60345409
_cell_angle_gamma 106.74902113
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.010485 | 0 | null | 0.107171 | 1,874.066328 | 47.760284 |
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1.7842054200000004,
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7.765173044268924,
-2.800874658130208e-16,
2.060222959053178,
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1.784205420000... | [
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1.0108485208404352e-15,
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3.090334438579767,
2.185021456624359e-16,
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19.0016058
] | [
3,
25,
25,
25,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002158147> | Li(MnSe2)3 | P-3m1 | Li-Mn-Se | 10 | # generated using pymatgen
data_Li(MnSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56841084
_cell_length_b 3.56841084
_cell_length_c 19.00160580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.017771 | null | null | 0.045317 | 1,899.198913 | 20.700329 |
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3.9559862624999997,
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0.24689220772281545,
1.3186620875,
1.355620229031683,
4.05656... | [
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12.20644722
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3,
25,
25,
25,
25,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003430404> | LiMn2Se3 | Cmcm | Li-Mn-Se | 12 | # generated using pymatgen
data_LiMn2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37424263
_cell_length_b 5.27464835
_cell_length_c 12.20644722
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.32185813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.02433 | null | null | 0.064886 | 1,914.070489 | 39.034515 |
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81,
15,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-675283 | TlPF6 | R-3m | F-P-Tl | 8 | # generated using pymatgen
data_TlPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50098043
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_cell_length_c 5.87916239
_cell_angle_alpha 62.10601139
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 0.000414 | 6.0343 | null | null | 4,744.397353 | 10.473016 |
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9,
9,
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9
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1,
1,
1
] | alex<agm002148845> | TlPF6 | R-3 | F-P-Tl | 8 | # generated using pymatgen
data_TlPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04568919
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_cell_angle_alpha 96.99178652
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_chemical_formula_structural T... | 0.001632 | null | null | 0 | 4,744.397353 | 14.864943 |
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39,
39,
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53,
53
] | [
1,
1,
1
] | mp-676315 | Y2GeI2 | R-3m | Ge-I-Y | 5 | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26322020
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_cell_length_c 11.01558921
_cell_angle_alpha 78.84239276
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.1671 | null | 0.000004 | 3,606.48678 | 12.444477 |
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22,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1025502 | TiCuF6 | P-1 | Cu-F-Ti | 8 | # generated using pymatgen
data_TiCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08900312
_cell_length_b 5.21822817
_cell_length_c 5.34814062
_cell_angle_alpha 62.59224284
_cell_angle_beta 89.74655695
_cell_angle_gamma 62.09779332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.2007 | null | 0.009317 | 1,521.236146 | 17.546431 |
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39,
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53,
53
] | [
1,
1,
1
] | alex<agm002278931> | Y2GeI2 | C2/m | Ge-I-Y | 5 | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24569685
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_cell_length_c 11.60444624
_cell_angle_alpha 80.21317538
_cell_angle_beta 89.11821502
_cell_angle_gamma 60.00557889
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010326 | null | null | 0 | 3,606.48678 | 11.285281 |
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39,
39,
32,
53,
53
] | [
1,
1,
1
] | alex<agm002152856> | Y2GeI2 | P-3m1 | Ge-I-Y | 5 | # generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24570168
_cell_length_b 4.24570168
_cell_length_c 11.38133716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.01031 | null | null | -0.000023 | 3,606.48678 | 11.555144 |
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] | [
39,
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32,
53
] | [
1,
1,
1
] | alex<agm001924295> | Y2GeI | R-3m | Ge-I-Y | 4 | # generated using pymatgen
data_Y2GeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25498671
_cell_length_b 4.25498671
_cell_length_c 7.81583191
_cell_angle_alpha 74.20459613
_cell_angle_beta 74.20459613
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.099065 | null | null | 0.000074 | 3,205.109581 | 17.423134 |
[
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2.70937169... | [
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] | [
11,
11,
11,
64,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-675237 | Na3GdI6 | C2 | Gd-I-Na | 10 | # generated using pymatgen
data_Na3GdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86606442
_cell_length_b 7.89485759
_cell_length_c 7.89485759
_cell_angle_alpha 119.75564544
_cell_angle_beta 99.73460910
_cell_angle_gamma 99.73460910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.5496 | null | -0.017467 | 4,229.053577 | 7.513854 |
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3.315396507428310... | [
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4.67828784
] | [
33,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002228896> | AsPdO4 | Cmmm | As-O-Pd | 6 | # generated using pymatgen
data_AsPdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00884833
_cell_length_b 4.67828784
_cell_length_c 4.67828784
_cell_angle_alpha 93.57681158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089767 | null | null | -0.000001 | 4,822.079798 | 124.959511 |
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1.8213785... | [
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33,
33,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177191> | AsPdO4 | I4_1md | As-O-Pd | 12 | # generated using pymatgen
data_AsPdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58029616
_cell_length_b 5.58029616
_cell_length_c 5.58029616
_cell_angle_alpha 107.07717119
_cell_angle_beta 107.07717119
_cell_angle_gamma 114.37336546
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.073377 | null | null | -0.000004 | 4,822.079798 | 139.479004 |
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1... | [
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46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003743913> | AsPdO4 | Pnc2 | As-O-Pd | 12 | # generated using pymatgen
data_AsPdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48900244
_cell_length_b 5.12931474
_cell_length_c 5.58843872
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088594 | null | null | 0.000067 | 4,822.079798 | 160.963165 |
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5.4005154495504755... | [
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46,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003325727> | As2Pd2O7 | C2/m | As-O-Pd | 11 | # generated using pymatgen
data_As2Pd2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87707861
_cell_length_b 6.25095342
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_cell_angle_alpha 88.63826531
_cell_angle_beta 71.28208483
_cell_angle_gamma 71.28208483
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07735 | null | null | 0.000071 | 4,967.758633 | 27.104845 |
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0.98421... | [
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] | [
19,
19,
1,
1,
8,
8
] | [
1,
1,
1
] | mp-626716 | KHO | P2_1 | H-K-O | 6 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98388700
_cell_length_b 4.05402200
_cell_length_c 5.75369800
_cell_angle_alpha 104.88299364
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | 0.004346 | 3.6187 | null | -0.000002 | 5,254.438207 | 18.327114 |
[
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3.26438137... | [
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0,
5.71826214
] | [
19,
19,
1,
1,
8,
8
] | [
1,
1,
1
] | mp-626785 | KHO | Cmc2_1 | H-K-O | 6 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99707899
_cell_length_b 4.00604648
_cell_length_c 5.71826214
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.45680946
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | 0 | 3.6766 | 25.137562 | null | 5,254.438207 | 18.441124 |
[
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6.8... | [
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] | [
22,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210754> | TiCuF6 | R-3 | Cu-F-Ti | 8 | # generated using pymatgen
data_TiCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20133965
_cell_length_b 5.20133965
_cell_length_c 5.43402408
_cell_angle_alpha 61.40664401
_cell_angle_beta 61.40664401
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008308 | null | null | 0.009427 | 1,521.236146 | 30.119663 |
[
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1.7162410363094... | [
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19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-642817 | KHO | P2_1/c | H-K-O | 12 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01046187
_cell_length_b 5.76000945
_cell_length_c 7.93948716
_cell_angle_alpha 110.72157199
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | 0.000033 | 3.6423 | null | null | 5,254.438207 | 17.904202 |
[
3.0992872697471996,
5.1778390575,
5.068278131400786e-16,
0.5485123302527999,
1.7259463525,
3.574652495,
0.5485123302527999,
1.7259463525,
1.3927042728130608e-16,
3.0992872697471996,
5.1778390575,
3.5746524950000005,
1.8955598017581117,
0.059056015964951504,
1.7873262475000002,
1.752239... | [
3.6477996,
0,
2.2336330520354977e-16,
-4.227349352178349e-16,
6.90378541,
4.227349352178349e-16,
0,
0,
7.14930499
] | [
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154136> | KHO | Pbcm | H-K-O | 12 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64779960
_cell_length_b 6.90378541
_cell_length_c 7.14930499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO... | 0.017649 | null | null | 0 | 5,254.438207 | 18.966763 |
[
0.9959574975,
0.6978782384596001,
1.5799723189738837,
2.9878724924999998,
3.1941268712159396,
3.4000467178133174,
0.9959574974999998,
1.8246933092151618,
4.971358535867205,
2.9878724924999998,
2.0673118004603785,
0.008660500919995146,
0.9959574974999998,
1.2275012429428678,
4.20226368813... | [
3.98382999,
0,
2.439392322800366e-16,
-2.3831657999146464e-16,
3.89200510967554,
-0.9482282732127992,
0,
0,
5.92824731
] | [
19,
19,
1,
1,
8,
8
] | [
1,
1,
1
] | alex<agm002154133> | KHO | P2_1/m | H-K-O | 6 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98382999
_cell_length_b 4.00585080
_cell_length_c 5.92824731
_cell_angle_alpha 103.69249191
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | 0.010702 | null | null | 0 | 5,254.438207 | 16.80938 |
[
0.9627263474999997,
3.4154793415800997,
5.595554262568976,
2.8881790424999996,
6.0705108634199,
1.4678354625689765,
0.9627263475,
0.2534826065800996,
6.7876021374310245,
2.8881790425,
2.9085141284199003,
2.6598833374310247,
2.8881790424999996,
3.8658486075798804,
7.751283639465569,
0.9... | [
3.85090539,
0,
2.357999479841395e-16,
-3.872329180432131e-16,
6.32399347,
3.872329180432131e-16,
0,
0,
8.2554376
] | [
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154137> | KHO | Pnma | H-K-O | 12 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85090539
_cell_length_b 6.32399347
_cell_length_c 8.25543760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO... | 0.041757 | null | null | -0 | 5,254.438207 | 18.910484 |
[
2.915375303005541,
1.1712134524423217,
2.9403533846991934,
2.51230126598049,
2.9957100378175268,
5.174065646552811,
1.6526843277665675,
2.959096458508437,
4.7174242159054565
] | [
3.237247020633838,
0,
1.5364073704526282,
1.2839138373914136,
3.5956404111150118,
1.3416119433481537,
0,
0,
4.04684906
] | [
19,
1,
8
] | [
1,
1,
1
] | alex<agm002082449> | KHO | Imm2 | H-K-O | 3 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58333865
_cell_length_b 4.04684906
_cell_length_c 4.04684906
_cell_angle_alpha 70.63893256
_cell_angle_beta 64.61084057
_cell_angle_gamma 64.61084057
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO... | 0.042667 | null | null | 0 | 5,254.438207 | 20.55703 |
[
1.4695925094973998,
1.0925431202622835,
4.548033066844363,
2.328666729038427,
3.529654617551332,
1.0065880071750548,
0.623212837082186,
1.6888998673066218,
1.9286928671718904,
3.3938518576743824,
2.9279282776838156,
4.303078126753058,
0.3335213791045117,
1.4404093300106349,
1.03216799348... | [
3.628016655178505,
0,
-1.1723103197937899,
-0.03315733053076667,
4.090495027941316,
-0.1026139115008732,
0,
0,
6.200071809652279
] | [
19,
19,
1,
1,
8,
8
] | [
1,
1,
1
] | alex<agm002154140> | KHO | Cm | H-K-O | 6 | # generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81271771
_cell_length_b 4.09191625
_cell_length_c 6.20007181
_cell_angle_alpha 91.43696989
_cell_angle_beta 107.90704810
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH... | 0.049806 | null | null | 0 | 5,254.438207 | 15.951751 |
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