pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | 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 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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1,
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[
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48
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48
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26,
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7.63173143... | [
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71,
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78
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1,
1
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[
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1,
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[
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[
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53
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79
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[
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7
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77
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1,
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53
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[
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62,
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30
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[
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78
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1,
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[
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[
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7
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[
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40,
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30,
49
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[
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53,
53,
53
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1,
1
] | mp-1114191 | Fm-3m | I-In-Rb-Sb | 0.064884 | 0.5377 | null | 0.000004 | 4,554.622498 | 9.368781 |
[
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34,
34,
34
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[
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0,
-2.1358141188284145
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[
0,
0,
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] | [
20,
20,
30,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm004925732> | R-3m | B-Ca-Pt-Zn | 0.091896 | null | null | 0.000015 | 8,228.113695 | 95.674271 |
[
[
-2.702048615,
1.5600284952337058,
-2.497886635
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[
-2.702048615,
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[
-2.702048615,
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[
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[
0,
0,
0
],
[
... | [
[
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[
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[
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0,
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25,
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30,
47,
47,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
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1,
1,
1
] | alex<agm005086811> | P-31c | Ag-F-Mn-Zn | 0.039988 | null | null | 0.031627 | 1,593.096628 | 48.797241 |
[
[
0,
0,
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[
0,
0,
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[
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[
1.55975912,
1.55975912,
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]
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[
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0,
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[
-1.9101540137488924e-16,
3.11951824,
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[
0,
0,
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] | [
22,
41,
23,
45
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1,
1,
1
] | alex<agm005210162> | P4mm | Nb-Rh-Ti-V | 0.055507 | null | null | 0.000321 | 6,417.100012 | 185.180725 |
[
[
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[
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[
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0
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[
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2.5180455779299704,
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[
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[
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[
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] | [
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27,
14,
44
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1,
1,
1
] | alex<agm001304784> | F-43m | Co-Ru-Si-Zn | 0.040692 | null | null | 0.000008 | 4,418.352705 | 205.160843 |
[
[
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[
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[
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[
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0
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[
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[
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0
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63,
80,
79
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1,
1,
1
] | alex<agm001373431> | F-43m | Au-Eu-Hg-Li | 0.095659 | null | null | 0.075509 | 2,370.399399 | 50.446846 |
[
[
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[
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[
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[
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-0.9087541719607642,
-1.26714068095385... | [
[
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[
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[
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81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | alex<agm003302443> | R-3m | Ca-Rb-Tl | 0.055798 | null | null | 0.000249 | 6,353.400333 | 23.441278 |
[
[
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[
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[
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[
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] | [
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62,
49,
82
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1,
1,
1
] | alex<agm005187923> | Amm2 | In-La-Pb-Sm | 0.059963 | null | null | 0.002158 | 2,452.739246 | 39.452049 |
[
[
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[
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[
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[
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... | [
[
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[
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0,
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[
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69,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | alex<agm005047179> | C2/m | F-Mo-O-Tm | 0.004758 | null | null | 0.00002 | 3,141.040579 | 34.641582 |
[
[
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[
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[
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[
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[
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[
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0,
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[
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[
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] | [
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81,
81,
81,
81,
81,
34,
16,
9,
9
] | [
1,
1,
1
] | alex<agm004956696> | P1 | F-S-Se-Tl | 0.077702 | null | null | 0.000012 | 5,969.536777 | 22.735111 |
[
[
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[
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[
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3.3614814950594716,
1.8338995949405288
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[
-4.3041930455603665e-16,
7.029280684940528,
8.5568625... | [
[
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0,
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[
-6.362506822219187e-16,
10.39076218,
6.362506822219187e-16
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[
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] | [
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20,
20,
20,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | alex<agm005133574> | P4/mbm | Ca-Pb-Pd-Si | 0.056516 | null | null | 0.000297 | 5,488.826863 | 87.603928 |
[
[
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[
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[
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[
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0,
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[
-4... | [
[
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0,
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[
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[
1.9613035008088289,
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29,
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77,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005071135> | Imma | Cu-F-Ir-K | 0.055276 | null | null | 0.00698 | 5,618.14218 | 29.542421 |
[
[
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[
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[
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[
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0
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] | [
[
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[
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[
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0
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] | [
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63,
48,
50
] | [
1,
1,
1
] | alex<agm001323037> | F-43m | Cd-Eu-Na-Sn | 0.062558 | null | null | 0.062832 | 2,016.016868 | 34.785103 |
[
[
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1.8488882,
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[
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[
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[
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[
1.8488882,
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[
-1.1321175080556558... | [
[
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[
-2.2642350161113115e-16,
3.6977764,
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[
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0,
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]
] | [
21,
21,
29,
29,
33,
33,
1,
1
] | [
1,
1,
1
] | alex<agm005203624> | P4/nmm | As-Cu-H-Sc | 0.030508 | null | null | -0.000045 | 3,256.436416 | 104.903351 |
[
[
4.239929161769321,
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[
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[
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[
4.658880233590247,
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[
... | [
[
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[
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[
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0,
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] | [
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72,
23,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004953823> | R3 | Hf-O-Tm-V | 0.03289 | null | null | 0.041017 | 2,534.680544 | 155.527771 |
[
[
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[
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[
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[
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3.510265418408614,
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... | [
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0,
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[
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[
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0,
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] | [
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19,
19,
29,
29,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003350629> | Cmmm | Cu-H-K | 0.073425 | null | null | -0 | 4,235.747824 | 42.222385 |
[
[
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[
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[
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[
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[
6.263994118049247,
3.8034078434... | [
[
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0,
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[
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[
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0,
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] | [
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81,
29,
78,
78,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004583068> | C2/m | Cu-Pt-Se-Tl | 0.077348 | null | null | 0.001743 | 5,390.477359 | 38.288723 |
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