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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20,
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77
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1,
1
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[
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8,
8
] | [
1,
1,
1
] | alex<agm004623982> | C2/m | Cs-O-Sm-Y | 0.015633 | null | null | 0.000039 | 4,075.004213 | 47.284142 |
[
[
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[
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4.590577892209841
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[
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2.6169915676989177,
10.462623892209841
],
[
-1.6081510405320903e-8,
2.6169915676989177,
7.1535141077901... | [
[
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0,
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],
[
-1.6749068235841758,
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3.549999711972652e-16
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[
0,
0,
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72,
72,
72,
72,
72,
72,
72,
29,
29,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm003453595> | Cmcm | C-Cu-Hf | 0.02677 | null | null | 0.000351 | 2,449.85474 | 159.773163 |
[
[
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[
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[
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[
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[
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[
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3.720761659383173,
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] | [
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68,
28,
50
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1,
1,
1
] | alex<agm001333662> | F-43m | Er-Li-Ni-Sn | 0 | null | null | 0.00001 | 2,348.188897 | 84.619034 |
[
[
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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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0,
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[
-1.387174874487861e-16,
2.... | [
[
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0,
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[
-2.774349748975722e-16,
4.53085698,
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[
0,
0,
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] | [
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38,
65,
50,
50,
50,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm004528044> | P-4m2 | Rh-Sn-Sr-Tb | 0.011093 | null | null | 0.000245 | 4,429.70844 | 83.325539 |
[
[
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[
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[
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[
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[
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[
-4.15... | [
[
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[
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21,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004888812> | P-3m1 | As-La-O-Sc | 0.070503 | null | null | 0.000023 | 2,807.623074 | 72.281502 |
[
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[
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[
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27,
1,
9,
9,
9,
9,
9,
9
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1,
1,
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[
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2.86560377607919... | [
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21,
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26,
8,
8,
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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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3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-850188 | Cmc2_1 | F-Li-O-V | 0.043468 | 2.1572 | null | -0.000006 | 2,164.085468 | 26.824862 |
[
[
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[
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-6.01897519060869... | [
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[
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] | [
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20,
30,
30,
15,
15,
17,
17
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1,
1,
1
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[
[
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[
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[
-3.429751490000001,
-1.9801679460... | [
[
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[
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[
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0,
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] | [
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19,
14,
33,
33,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002241903> | P-3 | As-K-Se-Si | 0.055142 | null | null | 0.000042 | 2,864.310077 | 15.482314 |
[
[
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[
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[
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[
0.16010064052874326,
-4.2897623... | [
[
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],
[
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0,
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[
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0,
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] | [
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81,
81,
81,
83,
83,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004623467> | C2/m | Bi-Te-Ti-Tl | 0.033953 | null | null | 0.002434 | 5,595.463043 | 32.972382 |
[
[
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[
... | [
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] | [
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78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003499630> | C2/c | F-H-Pt | 0.063004 | null | null | 0.000089 | 6,297.027214 | 12.394584 |
[
[
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[
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... | [
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[
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1,
78,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003521857> | C2/m | F-H-Pt | 0.055121 | null | null | 0.014274 | 5,771.856295 | 6.763567 |
[
[
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[
2... | [
[
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[
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[
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] | [
58,
58,
58,
13,
13,
13,
48,
14,
14
] | [
1,
1,
1
] | alex<agm002368314> | P-62m | Al-Cd-Ce-Si | 0.086869 | null | null | 0.011261 | 2,368.097967 | 72.060951 |
[
[
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[
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[
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[
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[
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[
-2.137679675,
... | [
[
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[
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[
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0,
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] | [
11,
68,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002386885> | P-3m1 | As-Er-Na-Pd | 0.069703 | null | null | 0.000416 | 5,121.951238 | 78.177887 |
[
[
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[
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[
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[
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[
-2.3201875600000004,
1.339560912... | [
[
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[
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[
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] | [
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56,
56,
30,
30,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002266957> | P-3m1 | Ba-Cu-Sb-Zn | 0.018116 | null | null | 0.000048 | 2,629.961942 | 40.16534 |
[
[
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[
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[
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3.7544263094808032,
-3.09620554033114... | [
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[
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[
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] | [
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37,
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37,
11,
11,
13,
13,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002224940> | Ibam | Al-Na-Rb-Sb | 0 | null | null | -0.000002 | 4,073.962966 | 17.68499 |
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