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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1.9... | [
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[
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1,
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79
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45
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58,
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50,
50,
46,
46
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1,
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[
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7.2... | [
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46
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1,
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[
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34
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49
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[
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21,
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51
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48
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1,
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26,
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7
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1,
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1,
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[
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[
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25,
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34,
34,
34,
34,
34,
34,
34,
34,
34
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1,
1,
1
] | alex<agm005152295> | Cmc2_1 | Mn-Pr-Se-Y | 0.064251 | null | null | 0.019135 | 2,381.338564 | 43.209641 |
[
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7,
7,
7,
7,
7,
7
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1,
1,
1
] | alex<agm004784610> | Cmcm | Ca-Cr-N-Tm | 0.096541 | null | null | 0.017696 | 2,775.291477 | 111.02253 |
[
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[
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55,
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53
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1,
1,
1
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[
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17,
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17
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1,
1,
1
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[
[
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[
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45,
45,
45,
45,
45,
45
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1,
1,
1
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[
[
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65,
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47,
44,
45,
45
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1,
1,
1
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[
[
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[
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8.082856... | [
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45,
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45,
45,
45,
45,
45
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1,
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[
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[
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77,
77
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1,
1,
1
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[
[
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68,
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28
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1,
1,
1
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[
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[
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51,
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51
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1,
1
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[
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[
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[
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23,
30,
42
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1,
1
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[
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52,
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52
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1,
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[
[
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12,
12,
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12,
30,
30
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1,
1,
1
] | alex<agm003212453> | Pmma | Ca-Mg-Zn | 0.068367 | null | null | -0 | 1,149.462525 | 37.809597 |
[
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[
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59,
30,
49
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1,
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[
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[
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37,
30,
30,
33,
33,
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79
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1,
1,
1
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[
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[
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[
1.654972... | [
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49,
49,
27,
27,
27,
27
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1,
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[
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[
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7.1297285... | [
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28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5
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1,
1,
1
] | alex<agm005132927> | P4/mbm | B-Ni-Si-Zn | 0.063265 | null | null | -0.000048 | 1,603.578538 | 182.671204 |
[
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69,
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29,
50,
50,
52,
52,
52,
52,
52,
52
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1,
1,
1
] | alex<agm005033070> | P2_1/m | Cu-Sn-Te-Tm | 0.047571 | null | null | -0.00001 | 3,657.638773 | 21.930365 |
[
[
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[
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] | [
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31,
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78
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1,
1,
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] | alex<agm001298997> | F-43m | Ga-Ni-Pt-Sc | 0.063764 | null | null | -0.000085 | 5,965.645675 | 145.296539 |
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[
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... | [
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[
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[
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] | [
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68,
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4,
46,
46,
46,
46,
46
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1,
1,
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] | alex<agm005172652> | P4/mmm | Be-Er-Pd-Pr | 0.069585 | null | null | 0.000417 | 6,156.669457 | 125.620224 |
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[... | [
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1,
1,
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] | alex<agm004909212> | P2/m | Pt-Rh-Sr-Tl | 0.068111 | null | null | 0.000038 | 5,581.414819 | 20.986019 |
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[
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0,
5.43012752
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] | [
57,
57,
59,
27,
50
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1,
1,
1
] | alex<agm005012417> | P4/mmm | Co-La-Pr-Sn | 0.029317 | null | null | -0.000022 | 2,761.885984 | 52.171227 |
[
[
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[
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[
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[
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9,
9
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1,
1,
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[
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80,
9,
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9,
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1,
1,
1
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[
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[
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[
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41,
30,
77
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1,
1,
1
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[
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34,
34,
34
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1,
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17,
17,
17,
17,
17
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1,
1,
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[
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28
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[
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81,
47,
47,
78
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1,
1,
1
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[
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[
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[
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8
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1,
1,
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[
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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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26,
26,
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46,
74
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1,
1,
1
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[
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[
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21,
21,
25,
82,
82
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1,
1,
1
] | alex<agm002354826> | P-62m | Mn-Pb-Sc | 0.019845 | null | null | -0.000826 | 2,785.403695 | 67.34243 |
[
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4... | [
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[
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52
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1,
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[
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37,
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80,
80,
34,
34,
34,
34
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1,
1,
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] | alex<agm004563435> | C2/m | Ba-Hg-Rb-Se | 0.007221 | null | null | 0.00004 | 3,106.674882 | 18.606503 |
[
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17
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1,
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] | [
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52
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1,
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[
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19,
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50,
50,
16,
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16
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1,
1,
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[
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27,
27,
42,
42
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4... | [
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35,
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35
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] | alex<agm005096009> | P312 | Br-Hg-Pb-Sb | 0.084651 | null | null | -0.000065 | 4,674.846527 | 6.867187 |
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8
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1
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[
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[
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3.2181636... | [
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27
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45
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