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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.6031614999999997,
2.298718,
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0,
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0,
1.6031615,
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1.417564221368,
1.4175642213680002,
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3.179871778632,
3.179871778632
] | [
3.206323,
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4.597436,
2.8151176408424055e-16,
0,
0,
4.597436
] | [
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1018886 | PdO2 | P4_2/mnm | O-Pd | 6 | # generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20632300
_cell_length_b 4.59743600
_cell_length_c 4.59743600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | 0.069788 | 0 | null | -0.00004 | 6,266.196499 | 196.522141 |
[
0,
0,
0,
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1.0374861252848304,
0.3703448369413579,
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0,
0,
5.60544268
] | [
46,
8,
8
] | [
1,
1,
1
] | alex<agm002170202> | PdO2 | R-3m | O-Pd | 3 | # generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10069933
_cell_length_b 3.10069933
_cell_length_c 5.60544268
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_cell_angle_beta 105.54991405
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001149 | null | null | -0.000001 | 6,266.196499 | 62.794849 |
[
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0,
7.713222
] | [
49,
49,
51,
51
] | [
1,
1,
1
] | mp-1007661 | InSb | P6_3mc | In-Sb | 4 | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069827
_cell_length_b 4.68069827
_cell_length_c 7.71322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | 0.016912 | 0 | null | 0.000004 | 2,720.540371 | 35.109024 |
[
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4.230957641704723,
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0.815862175,
0.7113599684254704,
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2.4475865249... | [
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0,
11.46104369
] | [
12,
12,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002287373> | MgSn3 | P2_1/m | Mg-Sn | 8 | # generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26344870
_cell_length_b 5.63539121
_cell_length_c 11.46104369
_cell_angle_alpha 94.83716989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080717 | null | null | 0.000326 | 1,529.723869 | 47.624058 |
[
1.786520987348339,
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7.165584313883756,
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... | [
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0,
6.02250707
] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1094694 | MgCd2 | C2/c | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25345200
_cell_length_b 5.45800940
_cell_length_c 6.02250707
_cell_angle_alpha 66.25725084
_cell_angle_beta 64.14140638
_cell_angle_gamma 61.23222039
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 0.025203 | 0 | null | -0.000027 | 1,221.951454 | 41.387604 |
[
0,
0,
4.15743,
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0,
8.31486
] | [
58,
13,
13,
13,
13,
13,
13,
46
] | [
1,
1,
1
] | mp-1213784 | CeAl6Pd | P4/mmm | Al-Ce-Pd | 8 | # generated using pymatgen
data_CeAl6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29287700
_cell_length_b 4.29287700
_cell_length_c 8.31486000
_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 | null | 0.000926 | 3,544.366801 | 87.503937 |
[
3.1744853625,
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3.1744853624999996,
6.470643861199011,
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1.... | [
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7.96261926
] | [
63,
63,
83,
83,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002231665> | EuBiBrO2 | P2_1/m | Bi-Br-Eu-O | 10 | # generated using pymatgen
data_EuBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23264715
_cell_length_b 7.09320041
_cell_length_c 7.96261926
_cell_angle_alpha 105.00793979
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042395 | null | null | 0.06065 | 4,847.882783 | 29.062031 |
[
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6.027171686209518,
1.694063320527047,
8.73666102487509,
1.4419205298562727,
1.6952622705007143,
3.2876417643921285... | [
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11.72828097963087
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19,
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19,
23,
23,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-666157 | K2VAgS4 | P1 | Ag-K-S-V | 16 | # generated using pymatgen
data_K2VAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82956400
_cell_length_b 7.23697225
_cell_length_c 11.72828098
_cell_angle_alpha 84.25524610
_cell_angle_beta 75.60969823
_cell_angle_gamma 66.24900198
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008149 | 1.2817 | null | 0.000001 | 2,780.141776 | 16.176022 |
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6.663818805043888,
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0,
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5.646662840938483,
3.3120165018417715,
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2.8233314202... | [
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23,
23,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-8900 | K2VAgS4 | Fddd | Ag-K-S-V | 16 | # generated using pymatgen
data_K2VAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82956400
_cell_length_b 7.23697225
_cell_length_c 11.72828098
_cell_angle_alpha 84.25524610
_cell_angle_beta 75.60969823
_cell_angle_gamma 66.24900198
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.305 | null | -0.000002 | 2,780.141776 | 16.594465 |
[
4.2731553623956415,
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4.395249622231092,
7.319985102168636,
2.4995732508979405,
5.763281682854342,
5.527307821427233,... | [
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11,
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32,
32,
32,
32,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004974127> | NaGe2SbO6 | C2/c | Ge-Na-O-Sb | 20 | # generated using pymatgen
data_NaGe2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65210369
_cell_length_b 7.19275942
_cell_length_c 7.19275942
_cell_angle_alpha 82.89787497
_cell_angle_beta 78.47874305
_cell_angle_gamma 78.47874305
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.044636 | null | null | 0.000045 | 1,941.601747 | 58.176041 |
[
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3.0602040419094774,
1.5934934347014782,
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2.0372126888546114,
4.535606614283529,
3.751... | [
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2.066796639554897,
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5.612581379107625,
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6.70365425
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57,
57,
57,
57,
57,
57,
6,
6,
8,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004623875> | La6C2OF3 | C2/m | C-F-La-O | 12 | # generated using pymatgen
data_La6C2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47125557
_cell_length_b 6.47845328
_cell_length_c 6.70365425
_cell_angle_alpha 80.82136268
_cell_angle_beta 71.37450020
_cell_angle_gamma 60.03674554
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06379 | null | null | -0.00003 | 2,890.15889 | 83.632889 |
[
1.0392379774999998,
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1.520964347930944,
1.1509384898168837,
1.0392379775,
1.4623037350953023,
9.430136423342127,
1.039... | [
4.15695191,
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10.29002055
] | [
1,
1,
1,
1,
82,
82,
82,
82,
35,
35,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-643727 | HPbBrO | Pnma | Br-H-O-Pb | 16 | # generated using pymatgen
data_HPbBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15695191
_cell_length_b 7.50033088
_cell_length_c 10.29002055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.094944 | 3.1006 | null | null | 3,075.839136 | 17.846001 |
[
4.2676038545764285,
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1.4471252207364143,
0.638444291616275,
6.290744433692671,
5.183168991437174,
4.995458351044991,
5.652605548420011,
... | [
5.142544604564222,
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14,
14,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6745 | LiGa(SiO3)2 | C2/c | Ga-Li-O-Si | 20 | # generated using pymatgen
data_LiGa(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33240101
_cell_length_b 6.52707607
_cell_length_c 6.52707607
_cell_angle_alpha 83.60726579
_cell_angle_beta 74.66492468
_cell_angle_gamma 74.66492468
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.039979 | 4.5071 | null | null | 1,161.532465 | 113.92128 |
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2.163487767578656,
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5.724618013177008,
1.0830687951738311,
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2.929333057137616,
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5.07... | [
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6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-6884 | Cs2LiCo(CN)6 | Fm-3m | C-Co-Cs-Li-N | 16 | # generated using pymatgen
data_Cs2LiCo(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49454147
_cell_length_b 7.49454147
_cell_length_c 7.49454147
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.037137 | 4.2816 | null | null | 3,815.558666 | 21.708275 |
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0,
2.4413199016935403,
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... | [
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6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6841 | Ba4NaCu(CO5)2 | I-42m | Ba-C-Cu-Na-O | 18 | # generated using pymatgen
data_Ba4NaCu(CO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91377606
_cell_length_b 5.91377606
_cell_length_c 8.88710019
_cell_angle_alpha 109.43376077
_cell_angle_beta 109.43376077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0 | 1.0292 | null | -0 | 1,783.513607 | 60.380077 |
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2.3659129997250896,
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4.480019433... | [
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0,
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56,
57,
30,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-677191 | BaLaZnRuO6 | I-4 | Ba-La-O-Ru-Zn | 10 | # generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65763200
_cell_length_b 5.65763200
_cell_length_c 5.74025396
_cell_angle_alpha 119.52500038
_cell_angle_beta 119.52500038
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.043951 | 0.4756 | null | null | 3,206.365552 | 128.372955 |
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13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | mp-1226920 | Ce2Al11Pd3 | P4mm | Al-Ce-Pd | 16 | # generated using pymatgen
data_Ce2Al11Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26277900
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.028413 | 0 | null | 0.003184 | 4,149.996751 | 88.160316 |
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82,
16,
16,
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16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-677611 | TlAgAs2PbS5 | P-1 | Ag-As-Pb-S-Tl | 20 | # generated using pymatgen
data_TlAgAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04845312
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 1.588 | null | null | 3,148.629101 | 22.016397 |
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] | [
1,
1,
1
] | mp-639751 | I | Immm | I | 1 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98332600
_cell_length_b 3.75864200
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_cell_angle_alpha 113.08958414
_cell_angle_beta 108.13607437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_... | 0.082241 | 0 | null | 0.000001 | 4,800 | 5.849873 |
[
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53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216822> | I | P-1 | I | 8 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80946127
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_cell_angle_beta 84.59660300
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_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.014046 | null | null | 0.000009 | 4,800 | 2.811414 |
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004466630> | I | Pmmn | I | 12 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43673254
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.02022 | null | null | -0 | 4,800 | 3.515662 |
[
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] | [
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002088480> | I | Pm | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85367456
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_cell_angle_alpha 93.88820350
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.070303 | null | null | 0 | 4,800 | 2.547276 |
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003812197> | I | Fmmm | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09868135
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_cell_angle_alpha 111.98240096
_cell_angle_beta 111.98240096
_cell_angle_gamma 100.91554115
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
... | 0.088469 | null | null | 0.000026 | 4,800 | 2.772775 |
[
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5.73185881
] | [
53,
53
] | [
1,
1,
1
] | alex<agm002088476> | I | C2/m | I | 2 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99865964
_cell_length_b 5.03191429
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_cell_angle_alpha 105.47115977
_cell_angle_beta 90.27279679
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_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_... | 0.065666 | null | null | 0.00002 | 4,800 | 3.828087 |
[
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53,
53,
53
] | [
1,
1,
1
] | alex<agm002088479> | I | P-1 | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91927854
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_cell_angle_beta 84.11856411
_cell_angle_gamma 81.24839361
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.000874 | null | null | -0.000045 | 4,800 | 2.931985 |
[
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6.97381068
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002088490> | I | Imma | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36791751
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_cell_angle_alpha 83.99615799
_cell_angle_beta 67.95046462
_cell_angle_gamma 67.95046462
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.002173 | null | null | -0 | 4,800 | 2.41451 |
[
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1.3145825642097904,
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] | [
53,
53
] | [
1,
1,
1
] | alex<agm002088473> | I | P-1 | I | 2 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90147913
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_cell_length_c 5.72487137
_cell_angle_alpha 108.64993255
_cell_angle_beta 106.30536005
_cell_angle_gamma 100.00216510
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
... | 0.06298 | null | null | -0 | 4,800 | 3.176054 |
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] | [
58,
13,
13,
13,
46
] | [
1,
1,
1
] | mp-1226634 | CeAl3Pd | I-4m2 | Al-Ce-Pd | 5 | # generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18617800
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_cell_angle_alpha 109.52342906
_cell_angle_beta 109.52342906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.074289 | 0 | null | 0.003774 | 4,173.267515 | 97.339287 |
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] | [
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53,
53,
53
] | [
1,
1,
1
] | alex<agm002154442> | I | Cmcm | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92479930
_cell_length_b 4.92479930
_cell_length_c 9.31063047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.03874096
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0 | null | null | -0.000047 | 4,800 | 3.454624 |
[
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] | [
53,
53
] | [
1,
1,
1
] | alex<agm004466628> | I | Cmcm | I | 2 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03703690
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_cell_length_c 5.78936514
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.80252943
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.099596 | null | null | -0.000007 | 4,800 | 3.141159 |
[
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53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004466626> | I | P6_3/m | I | 12 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87947146
_cell_length_b 14.21055403
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
... | 0.08462 | null | null | -0 | 4,800 | 3.391479 |
[
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12.559296474188478,
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53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004466624> | I | P4/m | I | 16 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13414277
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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 I
_... | 0.036866 | null | null | -0.000007 | 4,800 | 2.457052 |
[
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] | [
53,
53,
53
] | [
1,
1,
1
] | alex<agm003158405> | I | P3_121 | I | 3 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89545375
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.082901 | null | null | -0.000024 | 4,800 | 3.785877 |
[
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1.6956506861365206,
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0.6653094049318308,
0,
0,
7.06360995
] | [
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002088481> | I | P-1 | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88431336
_cell_length_b 6.58549611
_cell_length_c 7.06360995
_cell_angle_alpha 84.20171794
_cell_angle_beta 82.12520754
_cell_angle_gamma 74.40141635
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.010125 | null | null | 0.000009 | 4,800 | 3.551687 |
[
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2.3586775800000006,
1.204883125424469,
0.59521257941924,
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1.2911883776211355,
2.3500930518442,
3.163535316129656e-16,
1.2911883776211355,
2.3500930518442,
4.71735516
] | [
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3.2455813275205697e-16,
0,
0,
9.43471032
] | [
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002088496> | I | P2_1/m | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03245394
_cell_length_b 5.30043655
_cell_length_c 9.43471032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.53178670
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_c... | 0.001295 | null | null | -0.000046 | 4,800 | 2.499923 |
[
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0,
3.46041243,
3.375280391365742,
4.86704788386172,
6.210204605691821,
3.956299377110358,
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3.024065887596388
] | [
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6.439179988434357,
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0,
6.92082486
] | [
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002088489> | I | C2/m | I | 4 | # generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36407545
_cell_length_b 6.84948329
_cell_length_c 6.92082486
_cell_angle_alpha 85.65899480
_cell_angle_beta 70.44983020
_cell_angle_gamma 70.21063492
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_ch... | 0.002136 | null | null | 0.000027 | 4,800 | 2.693571 |
[
2.3264339085155625,
1.6450371926936789,
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0,
0,
0
] | [
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2.0147508649999994,
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3.2900743853873564,
2.014750865,
0,
0,
4.029501729999999
] | [
65,
15
] | [
1,
1,
1
] | mp-645 | TbP | Fm-3m | P-Tb | 2 | # generated using pymatgen
data_TbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02950173
_cell_length_b 4.02950173
_cell_length_c 4.02950173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbP... | 0 | 0 | null | 0.000033 | 3,426.212816 | 85.128883 |
[
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9.332566114780445e-17,
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0.9189181629628866,
3.6127991325882323,
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3.638348636761801,
0.811878907243508,
1.5241237099999998,
3.135554505281776,
3.0443289304575916,
1... | [
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0,
0,
4.55925336
] | [
13,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-676861 | AlSbO4 | Cmmm | Al-O-Sb | 6 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04824742
_cell_length_b 4.55925336
_cell_length_c 4.55925336
_cell_angle_alpha 91.69144317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006032 | 1.6178 | 197.658359 | null | 2,223.212624 | 208.788879 |
[
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1.066983785,
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6.461280275047793,
3.20095135499... | [
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13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003712936> | CeAl3Pd | Pnma | Al-Ce-Pd | 20 | # generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26793514
_cell_length_b 8.41313034
_cell_length_c 10.98757554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026817 | null | null | 0.004901 | 4,173.267515 | 79.666237 |
[
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1.1384981090679247,
1.069013054218677,
2.065885025026182,
0.8026936989050163,
2.6714207310... | [
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4.41237838739423,
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13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002172872> | AlSbO4 | I4_1md | Al-O-Sb | 12 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48794388
_cell_length_b 5.48794388
_cell_length_c 5.48794388
_cell_angle_alpha 107.48082396
_cell_angle_beta 107.48082396
_cell_angle_gamma 113.52985242
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0 | 2,223.212624 | 174.314285 |
[
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4.950816295013836,
1.0647738784594136,
1.647075852679688,
0.6255904688965955,
1.207... | [
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3.022550275116863e-16,
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] | [
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003747804> | AlSbO4 | Pnc2 | Al-O-Sb | 12 | # generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54410137
_cell_length_b 4.93619920
_cell_length_c 5.57879566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034411 | null | null | -0.000019 | 2,223.212624 | 151.544632 |
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1.3621117283582957,
2.9004171953225835,
3.176571401641704,
3.1... | [
4.53868313,
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51,
51,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003503517> | Al2SbO6 | P4_2/mnm | Al-O-Sb | 18 | # generated using pymatgen
data_Al2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53868313
_cell_length_b 4.53868313
_cell_length_c 8.88376834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040749 | null | null | 0.006311 | 1,898.81595 | 214.870438 |
[
0,
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2.3176201819205584,
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3.2725490849312577,
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2.659939405908289,
0,
1.5287883934018462,
0.6923016321444102,
2.094801615,
2.1996950370925594,
1.3049113111673794... | [
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4.18960323,
2.5653920926584563e-16,
0,
0,
6.92281048
] | [
20,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003462061> | Ca(PPd2)2 | Cmmm | Ca-P-Pd | 7 | # generated using pymatgen
data_Ca(PPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15657932
_cell_length_b 4.18960323
_cell_length_c 6.92281048
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.47015355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000279 | 7,165.908258 | 120.373032 |
[
0,
0,
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0,
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6.2989181175,
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2.362387923102126,
2.0996393725000004,
2.0458879549999995,
1.181193961551063,
6.2989181175
] | [
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1.159105778928198e-15,
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3.543581884653188,
2.505490135504874e-16,
0,
0,
8.39855749
] | [
20,
20,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm002178240> | CaPPd | P6_3/mmc | Ca-P-Pd | 6 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09177591
_cell_length_b 4.09177591
_cell_length_c 8.39855749
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011017 | null | null | 0.000873 | 6,025.990694 | 63.580803 |
[
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2.279625227661928,
1.978772611298814,
0.006450962946411568,
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2.2726686384253862,
3.506964309534303,
1.6535655295865352,
5.069958939155994,
0.16378882910745882,
2.3028433551076675,
0.598871... | [
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3.934521613103104,
-1.0790981333956313,
0,
0,
7.752776870873761
] | [
20,
20,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm002305303> | CaPPd | I4_1md | Ca-P-Pd | 6 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09047847
_cell_length_b 4.09047847
_cell_length_c 7.75277687
_cell_angle_alpha 105.29609518
_cell_angle_beta 105.29609518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000115 | null | null | 0 | 6,025.990694 | 67.671806 |
[
3.7033069513959385,
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5.7303649336040605,
3.703306951395939,
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3.7033069513959385,
2.5858076386040616,
1.2026931684155187,
1.9418641265844807,
4.347250463... | [
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6.28911459,
3.850972026057209e-16,
0,
0,
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] | [
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002232745> | CaPPd | P2_13 | Ca-P-Pd | 12 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28911459
_cell_length_b 6.28911459
_cell_length_c 6.28911459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.035836 | null | null | -0.00012 | 6,025.990694 | 67.230042 |
[
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3.503365621665575,
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2.4433239932697766,
1.0524758866521222,
2.155357215,
1.143978696055743,
7.79... | [
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6.67651605,
4.088187005044215e-16,
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] | [
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002178241> | CaPPd | Pmc2_1 | Ca-P-Pd | 12 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31071443
_cell_length_b 6.67651605
_cell_length_c 8.42464621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0 | null | null | 0.000002 | 6,025.990694 | 68.931038 |
[
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4.175116760000001,
0,
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2.08755838,
2.050486715,
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3.5515471706250037,
2.511121992218921e-16,
0,
0,
4.17511676
] | [
20,
15,
46
] | [
1,
1,
1
] | alex<agm003601848> | CaPPd | P-6m2 | Ca-P-Pd | 3 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10097343
_cell_length_b 4.10097343
_cell_length_c 4.17511676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008972 | null | null | 0.000063 | 6,025.990694 | 63.594662 |
[
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1.4628696020851202,
3.1617678525,
2.0671817166384834,
2.9866055619201024,
1.0539226... | [
4.21569047,
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2.5813659201407506e-16,
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7.03710224,
4.308982366744335e-16,
0,
0,
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] | [
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002232746> | CaPPd | Pnma | Ca-P-Pd | 12 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21569047
_cell_length_b 7.03710224
_cell_length_c 7.49338368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.060078 | null | null | -0.00029 | 6,025.990694 | 82.918236 |
[
2.089749,
2.626983718204332,
5.666255933137963,
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3.5936297233396126,
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2.0897489999999994,
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4.179498,
4.769002191892457,
4.429560990744973,
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1.451611249651487,
0.8380881457449743,
4.179498,
6.220... | [
4.179498,
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6.220613441543944,
-3.591472845000003,
0,
0,
7.1829456899999995
] | [
58,
58,
58,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | mp-21158 | CeAlPd | P-62m | Al-Ce-Pd | 9 | # generated using pymatgen
data_CeAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17949800
_cell_length_b 7.18294569
_cell_length_c 7.18294569
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 92.863361 | 0.000002 | 4,799.330768 | 91.021072 |
[
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2.07339998,
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4.8122988983605115,
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3.91373740330099,
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1.9568687016504946,
3.38939601499... | [
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0,
2.5391826488591864e-16,
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0,
0,
6.77879203
] | [
20,
20,
20,
15,
15,
15,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002305304> | CaPPd | P-62m | Ca-P-Pd | 9 | # generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14679996
_cell_length_b 6.77879203
_cell_length_c 6.77879203
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071797 | null | null | -0.00025 | 6,025.990694 | 77.687912 |
[
0,
0,
0,
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0,
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20,
20,
15,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003317482> | Ca2P2Pd5 | P4/mmm | Ca-P-Pd | 9 | # generated using pymatgen
data_Ca2P2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18919356
_cell_length_b 4.18919356
_cell_length_c 8.78684455
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 6,960.756219 | 105.871101 |
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0,
6.96435104
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20,
20,
15,
15,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003311510> | Ca2P2Pd3 | C2/m | Ca-P-Pd | 7 | # generated using pymatgen
data_Ca2P2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95806114
_cell_length_b 5.47551924
_cell_length_c 6.96435104
_cell_angle_alpha 67.41956554
_cell_angle_beta 73.49100752
_cell_angle_gamma 68.81180361
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091645 | null | null | 0 | 6,481.323765 | 89.74807 |
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0.8579260436096... | [
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20,
15,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003507029> | Ca2PPd6 | P-3m1 | Ca-P-Pd | 9 | # generated using pymatgen
data_Ca2PPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49327024
_cell_length_b 5.80504986
_cell_length_c 5.80504986
_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000306 | 7,185.168941 | 98.18924 |
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1.088487... | [
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20,
20,
20,
20,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm003629658> | Ca2PPd | P2_1/m | Ca-P-Pd | 8 | # generated using pymatgen
data_Ca2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35395147
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_cell_length_c 8.02900071
_cell_angle_alpha 108.12828904
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081101 | null | null | 0.00138 | 5,192.192241 | 51.061607 |
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3.722156... | [
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20,
20,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003331631> | Ca3P3Pd2 | Cmcm | Ca-P-Pd | 16 | # generated using pymatgen
data_Ca3P3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15980824
_cell_length_b 5.69922302
_cell_length_c 14.88862431
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 111.40421059
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.009659 | null | null | 0.000045 | 5,532.853616 | 62.255535 |
[
1.8906984999999998,
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0,
1.8906984999999998,
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0,
0,
3.781397
] | [
25,
25,
25,
31,
7
] | [
1,
1,
1
] | mp-627439 | Mn3GaN | Pm-3m | Ga-Mn-N | 5 | # generated using pymatgen
data_Mn3GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78139700
_cell_length_b 3.78139700
_cell_length_c 3.78139700
_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 | null | 0.052129 | 1,754.791033 | 255.370926 |
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... | [
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6.35664202
] | [
25,
25,
25,
25,
31,
31,
7,
7
] | [
1,
1,
1
] | alex<agm002104164> | Mn2GaN | Pm | Ga-Mn-N | 8 | # generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77098350
_cell_length_b 5.22388529
_cell_length_c 6.35664202
_cell_angle_alpha 100.00326236
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.092679 | null | null | 0.069594 | 1,741.962428 | 181.042023 |
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0,
0,
6.59721785
] | [
25,
25,
31,
7
] | [
1,
1,
1
] | alex<agm002104146> | Mn2GaN | P-6m2 | Ga-Mn-N | 4 | # generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75191595
_cell_length_b 2.75191595
_cell_length_c 6.59721785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096904 | null | null | 0.088949 | 1,741.962428 | 161.776596 |
[
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1.7913012113149194,
6.048068804960995,
2.3203627189281155,
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0,
0,
6.49467955
] | [
25,
25,
31,
7
] | [
1,
1,
1
] | alex<agm002104145> | Mn2GaN | R3m | Ga-Mn-N | 4 | # generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83293994
_cell_length_b 2.83293994
_cell_length_c 6.49467955
_cell_angle_alpha 77.40271623
_cell_angle_beta 77.40271623
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082611 | null | null | 0.077291 | 1,741.962428 | 188.031845 |
[
0,
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2.... | [
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0,
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] | [
58,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | mp-4785 | CeAl3Pd2 | P6/mmm | Al-Ce-Pd | 6 | # generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25702300
_cell_length_b 5.44589544
_cell_length_c 5.44589544
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.001967 | 5,111.825462 | 111.1138 |
[
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0
] | [
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0,
4.14415485
] | [
13,
26,
26,
42
] | [
1,
1,
1
] | mp-672259 | AlFe2Mo | Fm-3m | Al-Fe-Mo | 4 | # generated using pymatgen
data_AlFe2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14415485
_cell_length_b 4.14415485
_cell_length_c 4.14415485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03793 | 0 | 225.310105 | 0.017394 | 2,948.82998 | 232.393677 |
[
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0.48777104116429404,
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2.362617... | [
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0,
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] | [
13,
26,
26,
26,
26,
42
] | [
1,
1,
1
] | alex<agm003199262> | AlFe4Mo | F-43m | Al-Fe-Mo | 6 | # generated using pymatgen
data_AlFe4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72523401
_cell_length_b 4.72523401
_cell_length_c 4.72523401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055546 | null | null | 0.083804 | 2,449.297632 | 196.692352 |
[
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3.84906559555683,
2.6078016... | [
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64,
64,
64,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-685977 | Gd5AgSe8 | I-4 | Ag-Gd-Se | 14 | # generated using pymatgen
data_Gd5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61331917
_cell_length_b 7.61331917
_cell_length_c 7.61331917
_cell_angle_alpha 108.87710118
_cell_angle_beta 109.76909466
_cell_angle_gamma 109.76909466
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.023812 | 0.9084 | null | 0.103042 | 2,483.016745 | 57.131973 |
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6... | [
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3,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-624492 | Li(Fe3Ge2)2 | R-3m | Fe-Ge-Li | 11 | # generated using pymatgen
data_Li(Fe3Ge2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04738583
_cell_length_b 5.04738583
_cell_length_c 7.12417049
_cell_angle_alpha 69.25289694
_cell_angle_beta 69.25289694
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | 135.107931 | 0.078403 | 1,660.389427 | 143.816605 |
[
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0,
1.5776474824462579,
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] | [
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] | [
3,
3,
26,
26,
32,
32
] | [
1,
1,
1
] | alex<agm003270709> | LiFeGe | P4/nmm | Fe-Ge-Li | 6 | # generated using pymatgen
data_LiFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67024407
_cell_length_b 3.67024407
_cell_length_c 6.54131086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067342 | null | null | 0.029765 | 1,811.699378 | 76.157143 |
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1,
1
] | alex<agm003270702> | LiFeGe | Pmmn | Fe-Ge-Li | 6 | # generated using pymatgen
data_LiFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31631530
_cell_length_b 3.91330653
_cell_length_c 6.69064621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062641 | null | null | 0.030272 | 1,811.699378 | 75.517929 |
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13.222986777334041... | [
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16,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-674324 | Sn7(SBr5)2 | P1 | Br-S-Sn | 19 | # generated using pymatgen
data_Sn7(SBr5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86668017
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_chemical_formula_structu... | 0.074152 | 2.014 | null | null | 4,077.029053 | 7.658093 |
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24,
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79,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-641367 | Cr3AuO8 | C2/m | Au-Cr-O | 12 | # generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24233638
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063353 | 0.6896 | null | null | 1,872.369414 | 19.949762 |
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003384306> | Bi4Pb3Se8 | C2/m | Bi-Pb-Se | 15 | # generated using pymatgen
data_Bi4Pb3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60366137
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_chemical_formula_structur... | 0.061664 | null | null | 0 | 3,510.719885 | 29.532118 |
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82,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002185573> | Bi4PbSe7 | P-3m1 | Bi-Pb-Se | 12 | # generated using pymatgen
data_Bi4PbSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21750148
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_chemical_formula_structura... | 0.003043 | null | null | -0 | 4,034.647048 | 11.818035 |
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13,
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13,
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13,
13,
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46,
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46,
46
] | [
1,
1,
1
] | alex<agm003457125> | Ce(Al2Pd)2 | P4_2/mnm | Al-Ce-Pd | 14 | # generated using pymatgen
data_Ce(Al2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16701528
_cell_length_b 7.79714438
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
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_chemical_formula_structura... | 0.086935 | null | null | 0.005223 | 4,871.105841 | 101.619118 |
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82,
82,
82,
82,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003652590> | BiPb4Se5 | I4/mmm | Bi-Pb-Se | 10 | # generated using pymatgen
data_BiPb4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38511581
_cell_length_b 4.38511581
_cell_length_c 15.88874852
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_chemical_formula_structural... | 0.06032 | null | null | 0.000002 | 2,440.241679 | 39.641441 |
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83,
82,
82,
82,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003556825> | BiPb3Se4 | I4/mmm | Bi-Pb-Se | 8 | # generated using pymatgen
data_BiPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24178344
_cell_length_b 6.24178344
_cell_length_c 7.59341876
_cell_angle_alpha 114.26764068
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.046849 | null | null | -0.000008 | 2,593.165997 | 36.523777 |
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30,
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1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643702 | Cs3ZnH5 | I4/mcm | Cs-H-Zn | 18 | # generated using pymatgen
data_Cs3ZnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36443459
_cell_length_b 8.36443459
_cell_length_c 8.55550085
_cell_angle_alpha 119.26395405
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002319 | 2.7476 | null | null | 5,422.188646 | 12.617833 |
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30,
30,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003705747> | CsZnH3 | P2_1/m | Cs-H-Zn | 10 | # generated using pymatgen
data_CsZnH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62932574
_cell_length_b 6.85259645
_cell_length_c 7.56679861
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054102 | null | null | -0 | 4,647.718825 | 11.108758 |
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57,
57,
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49,
49,
49,
49,
49,
49,
35,
35
] | [
1,
1,
1
] | mp-631961 | La5In3Br | P6_3/mcm | Br-In-La | 18 | # generated using pymatgen
data_La5In3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97329000
_cell_length_b 9.80468805
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.000322 | 3,032.732876 | 38.84235 |
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57,
57,
49,
35,
35
] | [
1,
1,
1
] | alex<agm002257532> | La2InBr2 | P-3m1 | Br-In-La | 5 | # generated using pymatgen
data_La2InBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33368118
_cell_length_b 4.33368118
_cell_length_c 11.38703576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.05333 | null | null | 0.000128 | 3,970.634393 | 21.854721 |
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57,
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49,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002138997> | La3InBr3 | Pm-3m | Br-In-La | 7 | # generated using pymatgen
data_La3InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26140005
_cell_length_b 6.26140005
_cell_length_c 6.26140005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001833 | null | null | 0.000027 | 4,117.321818 | 24.276819 |
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4... | [
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24,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-690539 | CrNiF6 | R-3 | Cr-F-Ni | 8 | # generated using pymatgen
data_CrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11026585
_cell_length_b 5.11026585
_cell_length_c 5.37839165
_cell_angle_alpha 61.63584513
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.039267 | 2,101.699789 | 26.183912 |
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47,
32,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003413863> | Ag2GeTe3 | Imm2 | Ag-Ge-Te | 6 | # generated using pymatgen
data_Ag2GeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51391306
_cell_length_b 6.41217970
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_cell_angle_alpha 114.43906600
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000034 | 3,450.31047 | 34.990128 |
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47,
32,
32,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003555291> | AgGe3Te4 | Imm2 | Ag-Ge-Te | 8 | # generated using pymatgen
data_AgGe3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96558606
_cell_length_b 6.02692506
_cell_length_c 7.28887164
_cell_angle_alpha 114.42069499
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06323 | null | null | -0 | 3,666.666762 | 41.426758 |
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6.... | [
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58,
58,
58,
13,
13,
13,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | alex<agm002195943> | Ce2Al3Pd | P6_3/mmc | Al-Ce-Pd | 12 | # generated using pymatgen
data_Ce2Al3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74598674
_cell_length_b 5.74598674
_cell_length_c 8.45843761
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.007915 | 3,851.661357 | 89.27919 |
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47,
47,
32,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002833320> | AgGeTe2 | I-42d | Ag-Ge-Te | 8 | # generated using pymatgen
data_AgGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42460414
_cell_length_b 6.42460414
_cell_length_c 7.98871285
_cell_angle_alpha 113.70984372
_cell_angle_beta 113.70984372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.084368 | null | null | 0 | 3,533.354387 | 34.172821 |
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0,
7.09963786
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47,
47,
32,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003611993> | AgGeTe2 | Pmn2_1 | Ag-Ge-Te | 8 | # generated using pymatgen
data_AgGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20001712
_cell_length_b 6.96872229
_cell_length_c 7.09963786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076006 | null | null | 0.00001 | 3,533.354387 | 32.26825 |
[
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11.51784346... | [
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47,
47,
47,
32,
32,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003361411> | Ag4Ge2Te5 | R-3m | Ag-Ge-Te | 11 | # generated using pymatgen
data_Ag4Ge2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32857193
_cell_length_b 4.32857193
_cell_length_c 19.34772823
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.074072 | null | null | -0 | 3,298.032258 | 45.674313 |
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47,
32,
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52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003555292> | Ag3GeTe4 | Pmn2_1 | Ag-Ge-Te | 16 | # generated using pymatgen
data_Ag3GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50009701
_cell_length_b 7.81056611
_cell_length_c 8.78413868
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004693 | null | null | -0 | 3,410.401871 | 39.527233 |
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3.240538960... | [
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47,
47,
32,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003658670> | Ag4GeTe5 | I4/m | Ag-Ge-Te | 10 | # generated using pymatgen
data_Ag4GeTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86827111
_cell_length_b 7.20553815
_cell_length_c 7.20553815
_cell_angle_alpha 80.45533544
_cell_angle_beta 65.97058399
_cell_angle_gamma 65.97058399
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_chemical_formula_structural ... | 0.046375 | null | null | -0.000419 | 3,386.9491 | 51.326366 |
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3.050817885101879,... | [
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47,
32,
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52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003742390> | AgGeTe4 | P2_1/m | Ag-Ge-Te | 12 | # generated using pymatgen
data_AgGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58113771
_cell_length_b 7.92283399
_cell_length_c 10.32415728
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086576 | null | null | 0.000008 | 4,038.15077 | 21.097437 |
[
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... | [
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56,
56,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643718 | BaMgH4 | Cmcm | Ba-H-Mg | 12 | # generated using pymatgen
data_BaMgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20001800
_cell_length_b 5.70762100
_cell_length_c 7.20063090
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.95630742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004479 | 2.3007 | 35.133045 | 0 | 2,029.329588 | 34.77877 |
[
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1.5868965865006721,
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0.0339914501... | [
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5.75240897
] | [
56,
56,
12,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003470457> | Ba2MgH5 | I4mm | Ba-H-Mg | 8 | # generated using pymatgen
data_Ba2MgH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75240897
_cell_length_b 5.75240897
_cell_length_c 5.75240897
_cell_angle_alpha 91.28531947
_cell_angle_beta 119.26071580
_cell_angle_gamma 119.26071580
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.099447 | null | null | 0.000045 | 2,153.662208 | 36.167252 |
[
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4.32395443074... | [
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] | [
56,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003535516> | Ba(MgH4)2 | Cmmm | Ba-H-Mg | 11 | # generated using pymatgen
data_Ba(MgH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89383591
_cell_length_b 6.09004005
_cell_length_c 6.18776217
_cell_angle_alpha 119.47893896
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.059549 | null | null | -0 | 1,829.421256 | 36.097172 |
[
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] | [
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0,
0,
5.78974878
] | [
56,
56,
56,
12,
1
] | [
1,
1,
1
] | alex<agm002496898> | Ba3MgH | Pm-3m | Ba-H-Mg | 5 | # generated using pymatgen
data_Ba3MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78974878
_cell_length_b 5.78974878
_cell_length_c 5.78974878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078244 | null | null | 0.000197 | 2,199.724034 | 18.042383 |
[
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5.55... | [
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] | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
46
] | [
1,
1,
1
] | alex<agm003511202> | Ce2Al7Pd | P-4m2 | Al-Ce-Pd | 10 | # generated using pymatgen
data_Ce2Al7Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23905954
_cell_length_b 4.23905954
_cell_length_c 11.11619596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.072809 | null | null | 0.007335 | 3,316.897383 | 80.108536 |
[
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1.479361896610244,
3.9158300805869173,
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8.5096013375... | [
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] | [
56,
12,
12,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003498404> | Ba(MgH3)2 | C2/m | Ba-H-Mg | 9 | # generated using pymatgen
data_Ba(MgH3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13714037
_cell_length_b 5.25107998
_cell_length_c 7.16547188
_cell_angle_alpha 71.92558797
_cell_angle_beta 73.22070518
_cell_angle_gamma 66.80059703
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.086485 | null | null | -0.000029 | 1,829.421256 | 29.603912 |
[
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1.469956,
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1.8001769102874467e-16,
0,
0,
5.71756567
] | [
13,
24,
24,
5,
5
] | [
1,
1,
1
] | mp-7692 | Al(CrB)2 | Cmmm | Al-B-Cr | 5 | # generated using pymatgen
data_Al(CrB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92718200
_cell_length_b 2.93991200
_cell_length_c 5.71756567
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.83175104
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | 227.108961 | 0.000625 | 3,254.308168 | 234.520401 |
[
0,
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1.830643836332511,
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1.46659219,
0.961884138667489,
1.8306438363325... | [
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3.41986044611319e-16,
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] | [
13,
13,
24,
24,
24,
24,
5,
5,
5,
5
] | [
1,
1,
1
] | alex<agm002958405> | Al(CrB)2 | P4/mbm | Al-B-Cr | 10 | # generated using pymatgen
data_Al(CrB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93318438
_cell_length_b 5.58505595
_cell_length_c 5.58505595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028141 | null | null | 0.000166 | 3,254.308168 | 239.049881 |
[
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1.5681489662249901,
0.858... | [
3.432159,
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6.33405611
] | [
69,
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1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625465 | Tm(HO)3 | P2_1/m | H-O-Tm | 14 | # generated using pymatgen
data_Tm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43215900
_cell_length_b 6.26879800
_cell_length_c 6.33405611
_cell_angle_alpha 117.55477014
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038507 | 3.8243 | null | -0.000003 | 2,524.727177 | 71.967926 |
[
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-1.8399355059879317,
0.8632702499999996,
4.709333097531863,
1.823... | [
3.453081,
0,
2.1144022969232709e-16,
-3.3412954280858957e-16,
5.456749538580815,
-3.1504558150000017,
0,
0,
6.300911629999999
] | [
69,
69,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625472 | Tm(HO)3 | P6_3/m | H-O-Tm | 14 | # generated using pymatgen
data_Tm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45308100
_cell_length_b 6.30091163
_cell_length_c 6.30091163
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035841 | 3.612 | null | -0.000002 | 2,524.727177 | 72.088531 |
[
0,
0,
2.58516242,
-6.613170648132421e-16,
2.2342553134637826,
4.732806212978628,
1.9349218600000004,
1.117127656731891,
0.4375186270213735,
-6.613170648132421e-16,
2.2342553134637826,
3.757478461807206,
1.9349218600000004,
1.117127656731891,
1.4128463781927956
] | [
3.869843720000001,
0,
1.0962375061739381e-15,
-1.9349218600000013,
3.3513829701956737,
2.369595862449243e-16,
0,
0,
5.17032484
] | [
63,
1,
1,
8,
8
] | [
1,
1,
1
] | alex<agm002154223> | Eu(HO)2 | P-3m1 | Eu-H-O | 5 | # generated using pymatgen
data_Eu(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86984372
_cell_length_b 3.86984372
_cell_length_c 5.17032484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.103831 | 2,647.751611 | 30.717846 |
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