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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1,
1
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[
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1,
1,
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[
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52,
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52,
52
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1,
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[
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45,
45,
45,
45,
45
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1,
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[
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17,
17,
17,
17,
17
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1,
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[
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39,
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49
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1,
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[
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[
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30,
14,
14,
14,
14,
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78,
78
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1,
1,
1
] | alex<agm004514591> | P-4m2 | Ce-Pt-Si-Zn | 0 | null | null | -0.000763 | 6,164.604811 | 127.60099 |
[
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[
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1,
1,
1
] | alex<agm005048940> | P2_1/m | Cs-Ho-O-Ti | 0.056639 | null | null | 0.000095 | 3,459.363966 | 41.194008 |
[
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[
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45
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1,
1
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[
[
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68,
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47
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1,
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[
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68,
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47
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[
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[
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53
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1,
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[
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78,
45,
53,
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53
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1,
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[
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[
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46,
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46,
46,
46
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1,
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[
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[
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5... | [
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66,
17,
17,
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17,
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17
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1,
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] | alex<agm004962552> | R-3 | Cl-Cs-Dy-Li | 0.013623 | null | null | -0 | 3,215.606476 | 12.680205 |
[
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[
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7.57868140024121... | [
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58,
59,
17,
8,
8,
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8
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1,
1
] | alex<agm004772188> | P4/mmm | Ce-Cl-O-Pr | 0.096078 | null | null | 0.013544 | 2,671.412334 | 96.617981 |
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8,
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1,
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0.92961765518811... | [
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] | [
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27,
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44
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1,
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] | alex<agm005018375> | I-4m2 | Co-Dy-Ru-Si | 0 | null | null | 0.000032 | 4,034.076382 | 144.393539 |
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83,
83,
45,
45,
45,
45
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1,
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] | alex<agm004539587> | P-4m2 | Bi-Rh-Sm-Sr | 0.068291 | null | null | 0.000153 | 5,898.457897 | 62.123482 |
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35
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[
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35
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16,
16,
16,
16,
16,
16,
16,
16,
16
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1,
1,
1
] | alex<agm004966516> | R-3m | Ba-S-Ta-Zr | 0.030571 | null | null | 0.000151 | 2,610.639836 | 65.0009 |
[
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[
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[
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[
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[
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[
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65,
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17,
17,
17,
17,
17,
17
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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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] | [
40,
22,
22,
82,
6
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1,
1,
1
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[
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[
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46,
46,
46,
46,
46
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1,
1,
1
] | alex<agm003532360> | C2/m | Nb-Pd-Sc | 0.07812 | null | null | -0.000118 | 7,991.964464 | 166.538605 |
[
[
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[
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7.15061... | [
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71,
75,
75,
75,
75
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1,
1,
1
] | alex<agm001186495> | F-43m | Lu-Re-Tm | 0.035149 | null | null | 0.000003 | 3,236.825207 | 196.420441 |
[
[
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[
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[
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... | [
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72,
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81,
81,
46,
46,
46,
46
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1,
1,
1
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[
[
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[
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[
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34,
34,
34,
34,
34,
34,
34
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1,
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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59,
30,
76,
6
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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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[
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[
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] | [
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20,
45,
82,
7
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1,
1,
1
] | alex<agm001616829> | P4/mmm | Ca-N-Pb-Rh | 0.087448 | null | null | -0.000028 | 3,273.671662 | 59.150604 |
[
[
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[
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[
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] | [
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25,
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44
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1,
1,
1
] | alex<agm001291370> | F-43m | Mn-Ru-Sb-Ti | 0.077003 | null | null | 0.000083 | 4,293.210152 | 168.743195 |
[
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[
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[
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[
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1.4... | [
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[
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27,
14,
14,
28
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1,
1,
1
] | alex<agm005018781> | I-4m2 | Co-Ni-Pr-Si | 0.003153 | null | null | 0.013501 | 2,351.865605 | 125.515991 |
[
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0,
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[
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[
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[
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2.2... | [
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[
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4.53383584,
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[
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] | [
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58,
50,
51,
51,
51,
45,
45,
45,
45
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1,
1,
1
] | alex<agm004527906> | P-4m2 | Ce-Rh-Sb-Sn | 0.025669 | null | null | 0.007746 | 4,757.07934 | 110.38356 |
[
[
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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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[
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[
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0,
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] | [
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28,
42,
42,
1
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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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[
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0.0020851... | [
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[
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4.69694903,
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[
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50,
42,
42,
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8,
8,
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8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm005077422> | P4_2nm | Cr-Mo-O-Sn | 0.008891 | null | null | 0.038132 | 2,646.132789 | 177.992493 |
[
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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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8,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm005082396> | P-31c | Er-I-O-Pr | 0.062222 | null | null | 0.005802 | 3,036.254733 | 96.674858 |
[
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[
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[
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[
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2.... | [
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[
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4.61553412,
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[
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] | [
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57,
21,
50,
50,
50,
78,
78,
78,
78
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1,
1,
1
] | alex<agm004516335> | P-4m2 | La-Pt-Sc-Sn | 0.077264 | null | null | 0.000363 | 5,985.597916 | 95.856247 |
[
[
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[
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[
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[
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6.524185720205528,
4.157546276462541e... | [
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[
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] | [
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21,
21,
21,
21,
21,
82,
82,
6,
8
] | [
1,
1,
1
] | alex<agm004984997> | Fm-3m | C-O-Pb-Sc | 0.010368 | null | null | -0.000129 | 2,771.532607 | 95.401772 |
[
[
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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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67,
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27,
27,
27,
15,
15,
6,
6
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1,
1,
1
] | alex<agm005009578> | Cmcm | C-Co-Ho-P | 0.040098 | null | null | 0.000061 | 3,049.577037 | 148.728683 |
[
[
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[
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[
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[
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] | [
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] | [
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71,
31,
77
] | [
1,
1,
1
] | alex<agm001361910> | F-43m | Ga-Ir-Lu-Tm | 0.064938 | null | null | 0.000064 | 4,865.53589 | 124.314217 |
[
[
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[
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[
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] | [
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26,
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45
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1,
1,
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] | alex<agm001383813> | F-43m | Fe-Ir-Rh-Sc | 0.099273 | null | null | 0.073924 | 7,205.694883 | 174.736145 |
[
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[
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... | [
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] | [
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13,
8,
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8,
8,
8
] | [
1,
1,
1
] | mp-1205594 | Fm-3m | Al-O-Sr-Ta | 0 | 3.577 | null | -0 | 3,066.265384 | 161.173889 |
[
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0,
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[
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... | [
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16,
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16
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1,
1,
1
] | alex<agm004768825> | Fddd | Mg-Rb-S-Si | 0.046104 | null | null | -0.000015 | 3,396.356113 | 12.029694 |
[
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58,
58,
58,
34,
16,
16,
17
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1,
1,
1
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[
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[
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28,
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7,
7,
7,
7,
7,
7
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1,
1,
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[
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[
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[
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[
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63,
67,
80
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1,
1,
1
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[
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[
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[
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29,
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46
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1,
1,
1
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[
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[
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52,
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52,
52,
52,
52
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1,
1,
1
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[
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[
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46,
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46,
79,
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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65,
83,
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1,
1,
1
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[
[
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[
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80,
45,
45,
17,
17
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1,
1,
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[
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[
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56,
56,
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80,
45,
45,
17,
17,
17
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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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13,
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8,
8,
8,
8,
8,
8,
8
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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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66,
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44
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1,
1,
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] | alex<agm001311539> | F-43m | Dy-Li-Ru-Sc | 0.021405 | null | null | 0.000129 | 4,893.583908 | 75.06356 |
[
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[
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[
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4.2... | [
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[
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] | [
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22,
30,
78,
78
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1,
1,
1
] | alex<agm005017389> | I-4m2 | La-Pt-Ti-Zn | 0.062245 | null | null | 0.003624 | 6,510.474831 | 109.39048 |
[
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[
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... | [
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[
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[
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] | [
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
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1,
1
] | alex<agm004958538> | P2_1/c | Ba-I-Sn-Tl | 0.028517 | null | null | 0.000009 | 4,780.167104 | 7.876423 |
[
[
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[
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[
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[
1.79344635,
1.79344635,
5.53708... | [
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[
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[
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] | [
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68,
68,
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47,
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47,
47
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1,
1,
1
] | alex<agm003643515> | P4/mmm | Ag-Er-Na | 0.040185 | null | null | 0.000119 | 2,306.854428 | 55.346287 |
[
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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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73,
28,
28
] | [
1,
1,
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] | alex<agm003183687> | Amm2 | Ni-Sc-Ta | 0.091817 | null | null | 0.000009 | 3,632.291875 | 151.73494 |
[
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[
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[
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[
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-8.71... | [
[
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[
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[
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] | [
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65,
50,
35,
35
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1,
1
] | alex<agm002257591> | P-3m1 | Br-Sn-Tb | 0.044971 | null | null | -0 | 3,819.698066 | 28.323429 |
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