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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23,
26,
28
] | [
1,
1,
1
] | alex<agm001359510> | F-43m | Al-Fe-Ni-V | 0.080249 | null | null | 0.041718 | 1,903.787799 | 177.132172 |
[
[
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[
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[
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80,
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82
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1,
1
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[
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8,
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8,
8,
8,
8
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1,
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[
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[
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59,
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32
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1,
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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16,
16
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1,
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[
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[
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50,
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79
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1,
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[
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[
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1.67458985032... | [
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77
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1,
1,
1
] | alex<agm002244467> | P-62m | Ir-Tb-Te | 0.096279 | null | null | 0.001019 | 4,251.104618 | 69.736412 |
[
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9
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[
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1,
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[
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[
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5.918394601894745,
7.132553... | [
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28,
28,
28,
28,
28,
28
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1,
1
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[
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8,
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8
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1,
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30,
50,
15,
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15
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1,
1,
1
] | alex<agm004559175> | C2/m | Ba-P-Sn-Zn | 0.093435 | null | null | 0.000026 | 2,626.32221 | 51.074387 |
[
[
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[
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] | [
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30,
31,
44
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1,
1,
1
] | alex<agm001310280> | F-43m | Ga-Mn-Ru-Zn | 0.058096 | null | null | 0.059289 | 3,998.760394 | 170.168167 |
[
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[
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] | [
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81,
81,
53,
53,
53
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1,
1,
1
] | alex<agm003408301> | Immm | I-Rb-Tl | 0.003375 | null | null | -0.000001 | 5,711.442455 | 9.727083 |
[
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[
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16
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1,
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] | alex<agm005062890> | Imma | Cu-S-Sc-Zr | 0 | null | null | 0.000025 | 2,021.62038 | 67.051537 |
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[
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[
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-1.33408041... | [
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4,
14,
14,
28,
28,
28,
28
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1,
1,
1
] | alex<agm004791004> | R-3m | Be-Hf-Ni-Si | 0.0825 | null | null | -0.000009 | 1,898.756899 | 194.731766 |
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[
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2.7... | [
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37,
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80,
80,
80,
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46,
78
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1,
1
] | alex<agm004984046> | P4/mmm | Hg-Pd-Pt-Rb | 0 | null | null | 0.000069 | 4,405.311377 | 46.259697 |
[
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[
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] | [
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69,
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78
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1,
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] | alex<agm001298227> | F-43m | Cu-La-Pt-Tm | 0.090851 | null | null | 0.000016 | 4,986.8272 | 73.809494 |
[
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[
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0.020142530591820453,
3.21176403127... | [
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] | alex<agm005094440> | P312 | Al-Mo-O-Pb | 0.085401 | null | null | 0.000004 | 2,244.50006 | 103.735542 |
[
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20,
69,
69,
81,
81,
81,
81
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1,
1
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[
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[
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83,
83,
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51,
6,
6
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1,
1,
1
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[
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30,
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49
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1,
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[
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37,
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81,
81,
53,
53,
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53,
53,
53
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1,
1,
1
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[
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[
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23,
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1,
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[
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[
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16
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1,
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[
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2.3874130633562674... | [
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7
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1,
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[
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83,
83
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1,
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[
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72,
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29
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1,
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[
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[
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53
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[
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[
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44
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1,
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[
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[
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28,
44,
44
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1,
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[
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[
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16,
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1,
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[
[
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[
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[
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49
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[
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[
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... | [
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53
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1,
1
] | mp-1112977 | Fm-3m | Bi-Cs-I | 0.064607 | 2.8318 | null | -0.000027 | 5,332.629866 | 4.152037 |
[
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[
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[
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... | [
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] | [
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38,
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49,
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78,
78
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1,
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] | alex<agm004519390> | P-4m2 | In-Pt-Sr-Tl | 0.037049 | null | null | 0.000039 | 6,410.590128 | 70.174606 |
[
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[
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[
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0,
2.37656704231704... | [
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49,
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33,
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45,
45,
45,
45
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1,
1
] | alex<agm005172481> | P4/mmm | As-In-Rh-Tm | 0.056161 | null | null | -0.000079 | 5,768.160218 | 146.67984 |
[
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[
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52,
52,
52,
52
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1,
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] | alex<agm005149930> | Cmc2_1 | In-Te-Ti-Tl | 0.084017 | null | null | 0.000119 | 5,034.848935 | 21.576965 |
[
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65,
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31,
31,
50,
50,
32,
32
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1,
1,
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] | alex<agm005000568> | Pmmn | Ga-Ge-Sn-Tb | 0.074494 | null | null | -0.000057 | 2,497.328871 | 62.486645 |
[
[
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[
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25,
13,
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14
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1,
1,
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] | alex<agm002328504> | P-62m | Al-Ca-Mn-Si | 0.091395 | null | null | 0.018112 | 1,333.242228 | 57.48777 |
[
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77
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[
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[
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27,
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44
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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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30,
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48,
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14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
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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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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
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1,
1,
1
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[
[
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[
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62,
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74,
6,
6,
6
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1,
1,
1
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[
[
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[
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[
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67,
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52
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1,
1
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[
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65,
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1,
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[
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[
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8.116318600... | [
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46,
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46,
46,
46
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1,
1
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[
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[
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28,
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17
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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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-1.9555950900... | [
[
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[
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17,
17,
17,
17,
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17
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1,
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[
[
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[
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81,
81,
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49,
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82,
79,
79,
79,
79
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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,
30,
31
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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,
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[
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[
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] | [
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83,
53,
53,
53
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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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3.4522818,
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[
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] | [
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72,
79,
79
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1,
1,
1
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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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4.84355066,
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[
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0,
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] | [
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12,
81,
82
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1,
1,
1
] | alex<agm005189043> | Pmmm | Mg-Pb-Pr-Tl | 0.005444 | null | null | -0.000006 | 3,728.212143 | 38.780743 |
[
[
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[
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-3.087465115535217... | [
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0,
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[
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] | [
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65,
65,
65,
80,
77,
46,
46
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1,
1,
1
] | alex<agm004806036> | R-3m | Hg-Ir-Pd-Tb | 0.023023 | null | null | 0.000077 | 4,869.219665 | 80.527618 |
[
[
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[
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[
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... | [
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[
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[
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37,
37,
37,
3,
3,
32,
32,
33,
33,
33,
33
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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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68,
25,
25,
16,
16,
16,
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16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005159677> | Cmc2_1 | Er-Mn-Nd-S | 0.067053 | null | null | 0.022149 | 2,491.805839 | 57.449581 |
[
[
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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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83,
83,
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15
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