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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[
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[
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63,
30,
48
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1,
1
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[
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79,
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16,
16,
16
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1,
1
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[
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21,
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34
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[
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57,
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50,
6
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1,
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[
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1,
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4,
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26,
26,
6
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1,
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83
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1,
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[
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[
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45,
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45,
45,
45,
45
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1,
1
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[
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53
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1,
1
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[
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1,
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[
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69,
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15
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[
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34
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1,
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34,
34,
34,
34,
34,
34
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1,
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68,
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14,
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78
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1,
1,
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1,
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33
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1,
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83,
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83
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[
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0,
5.688297075
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[
2.059984715,
0,
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[
-1.2613768437586113e-16,... | [
[
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0,
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[
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4.11996943,
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[
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0,
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] | [
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66,
72,
31,
31,
31,
78,
78,
78,
78
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1,
1,
1
] | alex<agm004517960> | P-4m2 | Dy-Ga-Hf-Pt | 0.097307 | null | null | 0.000384 | 6,008.092927 | 139.083466 |
[
[
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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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0,
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58,
58,
58,
58,
58,
49,
49,
27,
1
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1,
1,
1
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[
[
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6.06491886882541,
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[
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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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66,
77,
78
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1,
1,
1
] | alex<agm001301819> | F-43m | Dy-Ir-Pt-Sm | 0.076619 | null | null | 0.000146 | 6,418.959496 | 115.870323 |
[
[
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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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66,
77,
78
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1,
1,
1
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[
[
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[
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[
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] | [
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39,
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79
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1,
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[
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[
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[
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[
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-0.27432476008281... | [
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] | [
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26,
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8
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1,
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[
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39,
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79
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1,
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[
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[
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-4.877333510829293... | [
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28,
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8,
8,
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8
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1,
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[
[
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[
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[
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[
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[
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[
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] | [
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51,
44,
45
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1,
1,
1
] | alex<agm001313614> | F-43m | Mn-Rh-Ru-Sb | 0.027789 | null | null | 0.080393 | 5,633.899464 | 168.202591 |
[
[
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[
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[
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[
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1.8049647154582853,
5.47128238815200... | [
[
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0,
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[
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7.260829106583111,
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[
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0,
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] | [
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49,
49,
80,
52,
52,
52,
52
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1,
1,
1
] | alex<agm004861438> | P2/m | Hg-In-Te-Tm | 0.087984 | null | null | -0.00006 | 3,700.34633 | 30.42099 |
[
[
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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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66,
66,
66,
31,
33,
33,
16
] | [
1,
1,
1
] | alex<agm004860131> | P2/m | As-Dy-Ga-S | 0.082735 | null | null | -0.000209 | 3,082.093322 | 71.713364 |
[
[
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[
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[
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[
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0,
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[
0.8935664683... | [
[
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[
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4.974416018480133,
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[
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] | [
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13,
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49,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005059422> | Imma | Al-In-Ni-O | 0.068442 | null | null | 0.025593 | 1,424.082845 | 157.362793 |
[
[
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[
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[
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[
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-1.7106165742... | [
[
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[
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0,
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[
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] | [
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20,
20,
57,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm004804437> | R-3m | Au-Ca-La-Sr | 0.01618 | null | null | -0.000012 | 1,463.222814 | 45.551502 |
[
[
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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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8.03315153128529,
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[
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0,
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] | [
55,
55,
19,
19,
4,
4,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004995996> | Cmme | Be-Cs-K-S | 0.06312 | null | null | 0.000037 | 4,809.866436 | 13.638409 |
[
[
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0,
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[
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[
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[
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[
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2.1960119,
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[
2.1960119,
... | [
[
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0,
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[
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4.3920238,
2.6893389442244974e-16
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[
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0,
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] | [
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57,
31,
31,
31,
29,
29,
29,
29,
82
] | [
1,
1,
1
] | alex<agm004528925> | P-4m2 | Cu-Ga-La-Pb | 0.037107 | null | null | 0.000408 | 2,122.466839 | 74.848038 |
[
[
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0
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[
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[
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[
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[
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2.0040884423432037,
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[
-3.4711830... | [
[
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[
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[
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] | [
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40,
40,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005092156> | P-31c | Ca-Cl-K-Zr | 0.057889 | null | null | 0.003784 | 2,343.621174 | 7.250294 |
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