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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46,
46,
46,
46,
46
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1,
1
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[
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56,
56,
77,
77,
79,
79
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1,
1,
1
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[
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8,
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8,
8
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1,
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[
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[
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8
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1,
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] | alex<agm004935380> | Fm-3m | Hg-N-O-Sc | 0.022114 | null | null | -0.000063 | 3,527.456955 | 103.813019 |
[
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1,
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[
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78
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1,
1
] | alex<agm004518341> | P-4m2 | Ca-Pd-Pt-Zn | 0.023755 | null | null | 0.000109 | 6,574.486968 | 88.81131 |
[
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16
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1,
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[
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34
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1,
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8
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1,
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] | alex<agm005059919> | Imma | Cu-O-Pt-Zn | 0.00846 | null | null | 0.01236 | 5,223.371455 | 133.844925 |
[
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34
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1,
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[
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1,
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] | alex<agm001620073> | P4/mmm | In-La-Ru-Tl | 0.074612 | null | null | 0.000015 | 4,623.955716 | 49.691097 |
[
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14
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1,
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[
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81,
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53
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1,
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] | alex<agm001138398> | P4/mmm | I-Rb-Tl | 0.056409 | null | null | -0 | 5,627.747005 | 7.411418 |
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[
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31,
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78
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1,
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] | alex<agm001295713> | F-43m | Ga-Mn-Pt-Ru | 0.029793 | null | null | 0.070313 | 6,689.842995 | 189.320175 |
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80,
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45,
45
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[
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] | alex<agm005158057> | Cmc2_1 | Cu-La-Nd-Te | 0.02595 | null | null | 0.000105 | 4,031.583649 | 38.183781 |
[
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49,
6
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1,
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[
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17
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1,
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[
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[
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66,
49,
82
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1,
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[
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81,
53,
53
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1,
1,
1
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[
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23,
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7,
7,
7,
7
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1,
1,
1
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[
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7,
7,
7,
7,
7,
7
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1,
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[
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33,
78,
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17,
17
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1,
1,
1
] | alex<agm004598258> | C2/m | As-Cl-Pt-Sr | 0.044368 | null | null | 0.001 | 4,208.095814 | 34.717369 |
[
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[
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1,
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[
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[
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68,
81,
50
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1,
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[
[
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[
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-3.4564626667... | [
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] | [
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32,
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78,
78,
78,
78,
78,
78
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1,
1
] | alex<agm004921453> | R-3m | Dy-Ge-H-Pt | 0.072768 | null | null | -0.000269 | 7,522.97136 | 150.642014 |
[
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[
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15
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1,
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[
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[
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24,
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8,
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8
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1,
1,
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] | alex<agm004879478> | P-3m1 | Al-Cr-O-Tl | 0 | null | null | -0.000014 | 3,983.661791 | 36.842949 |
[
[
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[
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] | [
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49
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1,
1,
1
] | mp-1186712 | Fm-3m | In-Pr-Zn | 0.021354 | 0 | null | null | 2,656.770884 | 55.94899 |
[
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[
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[
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[
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2.2590... | [
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] | [
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59,
81,
50,
50,
50,
45,
45,
45,
45
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1,
1
] | alex<agm004527593> | P-4m2 | Pr-Rh-Sn-Tl | 0.061397 | null | null | 0.000663 | 4,836.636212 | 103.067802 |
[
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[
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1,
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1,
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] | alex<agm003719288> | C2 | B-H-Te | 0.072446 | null | null | 0.000051 | 4,673.486934 | 10.666708 |
[
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[
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4.13395523... | [
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[
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] | [
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30,
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75,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002326207> | I4/mcm | Re-Sn-Zn | 0.043655 | null | null | 0.00008 | 2,062.759754 | 76.25872 |
[
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[
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[
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-0.8797622309490571... | [
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[
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] | [
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26,
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14,
28
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1,
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] | alex<agm005018688> | I-4m2 | Fe-Ni-Sc-Si | 0.008459 | null | null | 0.000861 | 1,969.235108 | 149.644073 |
[
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[
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4.5750293789218... | [
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] | [
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37,
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4,
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16
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1,
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] | alex<agm004563819> | C2/m | Be-Rb-S-Sr | 0.046753 | null | null | 0.000025 | 3,677.579262 | 27.788589 |
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[
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] | [
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40,
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[
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78,
78,
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78,
78,
78
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1,
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] | alex<agm004937226> | Pmmn | In-La-P-Pt | 0.071447 | null | null | -0.000015 | 7,465.248396 | 124.406586 |
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[
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[
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[
-2.2... | [
[
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[
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62,
31,
31,
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78
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1,
1
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[
[
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[
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1,
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[
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48,
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32
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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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35
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[
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29,
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79
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[
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52,
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34
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[
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[
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... | [
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[
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19,
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73,
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47,
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52,
52,
52,
52,
52,
52,
52
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1,
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[
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[
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37,
37,
37,
37,
81,
53,
53,
53,
53,
53,
53
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1,
1,
1
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[
[
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[
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0.26455669109758995... | [
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[
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58,
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58,
58,
58,
32,
6,
6,
35,
35,
35
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1,
1,
1
] | alex<agm004594018> | C2/m | Br-C-Ce-Ge | 0.064212 | null | null | 0.017008 | 3,746.760471 | 69.253342 |
[
[
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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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57,
62,
15,
15,
7,
7,
7,
7,
7,
7
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1,
1,
1
] | alex<agm004574193> | C2/m | La-N-P-Sm | 0 | null | null | 0.002231 | 2,935.220684 | 90.809364 |
[
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[
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[
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13,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
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1,
1,
1
] | alex<agm005159338> | Cmc2_1 | Al-Ca-S-Sc | 0.02854 | null | null | 0.000152 | 1,631.920719 | 44.762768 |
[
[
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[
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[
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30,
16,
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16,
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16,
16,
16,
16,
16,
16
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1,
1
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[
[
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[
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[
2.2439... | [
[
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[
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[
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] | [
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13,
13,
13,
75,
32,
32
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1,
1,
1
] | alex<agm002328373> | P-62m | Al-Ge-La-Re | 0.063856 | null | null | 0.000035 | 2,729.645994 | 68.311035 |
[
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[
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4.3997786151701... | [
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[
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[
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] | [
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6,
16,
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