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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7
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1,
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[
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[
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78
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1,
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1,
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77
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49,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
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1,
1,
1
] | alex<agm005051932> | P2_1/m | Ce-In-S-Si | 0 | null | null | 0.005514 | 1,994.607317 | 35.968605 |
[
[
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[
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80,
53,
53,
53,
53,
53,
53,
53,
53
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1,
1,
1
] | alex<agm004883660> | P-3 | Cs-Ga-Hg-I | 0.042411 | null | null | 0.001547 | 4,406.290264 | 4.805569 |
[
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[
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[
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9,
9,
9,
9,
9,
9
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1,
1,
1
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[
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57,
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14,
14,
14,
28,
28,
28,
76
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1,
1,
1
] | alex<agm004521196> | P-4m2 | La-Ni-Os-Si | 0 | null | null | 0.000163 | 3,924.539157 | 124.381729 |
[
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[
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[
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] | [
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14,
14,
28,
76
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1,
1
] | alex<agm005018759> | I-4m2 | La-Ni-Os-Si | 0.029537 | null | null | 0.000165 | 5,193.494892 | 122.27951 |
[
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[
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19,
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48,
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34,
34,
34,
34,
34,
34
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1,
1,
1
] | alex<agm005024791> | P2_1/m | Bi-Cd-K-Se | 0.030603 | null | null | -0.00002 | 3,568.303615 | 14.968097 |
[
[
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[
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[
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46,
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46,
46,
46,
46,
46,
46
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1,
1,
1
] | alex<agm004678026> | P-3m1 | B-Ca-Hg-Pd | 0.093361 | null | null | -0.000156 | 6,543.21941 | 102.231201 |
[
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[
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[
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[
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] | [
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51,
51,
45,
45,
45,
45,
79
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1,
1,
1
] | alex<agm004535883> | P-4m2 | Au-Ce-Rh-Sb | 0.016645 | null | null | 0.005375 | 4,465.841024 | 110.485283 |
[
[
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[
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] | [
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71,
27,
28
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1,
1,
1
] | alex<agm001359323> | F-43m | Co-Lu-Ni-Tm | 0.039024 | null | null | 0.005707 | 2,845.448234 | 106.693375 |
[
[
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[
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[
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] | [
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68,
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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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53,
53,
53
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1,
1,
1
] | alex<agm004726230> | R-3m | H-I-Ir-Sm | 0.091673 | null | null | 0.00047 | 4,990.063403 | 56.017338 |
[
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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
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1,
1,
1
] | alex<agm005077468> | P-31c | Ca-O-Os-Sn | 0.054298 | null | null | -0.000023 | 4,559.727056 | 122.534004 |
[
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[
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[
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50,
15,
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15,
15
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1,
1,
1
] | mp-1009086 | I-42d | Be-P-Sn | 0.021911 | 0.9223 | null | 0.000002 | 2,857.162126 | 65.420723 |
[
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[
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[
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53
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1,
1,
1
] | alex<agm004760328> | Immm | Cs-Ga-Hg-I | 0.032755 | null | null | -0.000043 | 4,555.434675 | 9.9803 |
[
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[
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9,
9,
9,
9,
9,
9
] | [
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1,
1
] | alex<agm005072632> | Imma | Al-Ca-Cs-F | 0 | null | null | 0.00005 | 3,361.99615 | 35.508068 |
[
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25,
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52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm005038937> | P2_1/m | Cd-Mn-Te-Tl | 0.062586 | null | null | 0.020457 | 4,571.353705 | 25.009335 |
[
[
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[
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-3.69723731137... | [
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] | [
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66,
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16
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1,
1,
1
] | alex<agm005212811> | R3m | Dy-S-Si-Sm | 0.072674 | null | null | 0.000039 | 2,761.360605 | 66.428047 |
[
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[
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[
0,
0... | [
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[
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] | [
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29,
29,
29,
29,
34,
16,
16
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1,
1,
1
] | alex<agm004772751> | P4/mmm | Cu-K-S-Se | 0.078609 | null | null | -0.000095 | 2,009.609134 | 44.45607 |
[
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[
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-2.8106317... | [
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] | [
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37,
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79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004924846> | P-1 | Au-Br-Ho-Rb | 0.05408 | null | null | 0.000019 | 4,980.842124 | 5.808721 |
[
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[
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] | [
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65,
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65,
65,
65,
32,
32,
7,
7
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1,
1,
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] | alex<agm002347036> | Cmcm | Ge-N-Tb | 0.084858 | null | null | 0.005528 | 2,880.652414 | 80.980209 |
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[
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[
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] | [
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73,
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46,
7,
7
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1,
1,
1
] | alex<agm002291968> | Cmcm | N-Pd-Ta | 0.087054 | null | null | -0.000014 | 5,222.625848 | 225.436508 |
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[
-1.5005568564077037e-16,
2.4505953185072618,
0.0036007927485251796
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] | [
[
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0,
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[
-2.5861349476081554e-16,
4.223478882905215,
-1.688236744532443
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[
0,
0,
6.12707823
]
] | [
59,
68,
31,
50
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1,
1,
1
] | alex<agm005206845> | Amm2 | Er-Ga-Pr-Sn | 0.034154 | null | null | 0.001243 | 2,572.950494 | 58.76104 |
[
[
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[
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[
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1.696143077789452
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[
-4.005294886887817e-16,
6.541142947789451,
7.9938566... | [
[
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0,
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[
-5.933413582664842e-16,
9.68999974,
5.933413582664842e-16
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[
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0,
9.68999974
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66,
66,
66,
41,
41,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
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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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[
-1.9142729936017369,
-0.281001808... | [
[
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[
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0,
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[
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49,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004888808> | I-4m2 | As-In-O-Sc | 0.021242 | null | null | 0.000001 | 2,502.91862 | 131.268417 |
[
[
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[
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[
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[
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1.6421950466139114e-17
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[
2.2666198678054195... | [
[
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[
2.2667014690583067,
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[
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0
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] | [
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55,
57,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-1113585 | Fm-3m | Ag-Cl-Cs-La | 0.014395 | 3.6099 | null | -0.000002 | 3,440.722465 | 18.155842 |
[
[
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[
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[
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[
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[
3.4953... | [
[
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0,
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[
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[
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62,
62,
62,
62,
62,
62,
62,
80,
80,
51,
51,
6,
6
] | [
1,
1,
1
] | alex<agm005058148> | Cmcm | C-Hg-Sb-Sm | 0.085517 | null | null | 0.000135 | 3,105.663791 | 53.822483 |
[
[
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[
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[
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[
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-1.2529192204916586
... | [
[
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[
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19,
3,
3,
72,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004557703> | C2/m | Hf-K-Li-O | 0.018937 | null | null | 0.000003 | 3,339.825481 | 63.164295 |
[
[
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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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19,
3,
3,
72,
72,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm005023664> | Cmcm | Hf-K-Li-O | 0.02693 | null | null | 0.000076 | 2,930.834723 | 68.201248 |
[
[
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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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0,
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] | [
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79,
16,
16
] | [
1,
1,
1
] | alex<agm001947310> | R-3m | Au-Eu-S | 0.092798 | null | null | 0.050318 | 1,772.585001 | 23.89011 |
[
[
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[
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[
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[
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-1.1063391570435164,
-1.5289537857642757... | [
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[
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0,
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[
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] | [
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50,
50,
50,
50,
77,
77
] | [
1,
1,
1
] | alex<agm002268799> | R-3m | Cu-Ir-Sn | 0.064623 | null | null | -0.000002 | 4,717.509807 | 102.266678 |
[
[
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[
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[
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4.83664691591900... | [
[
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[
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[
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0,
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] | [
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37,
56,
4,
4,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004563391> | C2/m | Ba-Be-Rb-Se | 0.056797 | null | null | 0.000002 | 3,135.920572 | 29.054134 |
[
[
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[
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[
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3.240715568792044
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[
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5.384328091787893,
1.925596982845776... | [
[
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0,
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[
-1.6311127807274535,
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[
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] | [
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20,
20,
20,
42,
42,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm005162668> | Cmc2_1 | Ca-Mo-N-W | 0.08819 | null | null | 0.004498 | 3,382.204435 | 137.325317 |
[
[
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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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[
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0,
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] | [
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68,
40,
40,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005080301> | P-31c | Er-Ir-O-Zr | 0.079091 | null | null | 0.016621 | 4,669.60858 | 136.885971 |
[
[
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2.476679355,
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[
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[
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0,
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[
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2.4766793550000004
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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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4.95335871,
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[
0,
0,
4.95335871
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] | [
62,
62,
68,
80,
7
] | [
1,
1,
1
] | alex<agm005014318> | P4/mmm | Er-Hg-N-Sm | 0.059723 | null | null | 0.000025 | 3,046.647061 | 75.047379 |
[
[
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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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] | [
[
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[
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4.76011341,
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[
0,
0,
4.93405939
]
] | [
62,
68,
68,
80,
7
] | [
1,
1,
1
] | alex<agm005014317> | P4/mmm | Er-Hg-N-Sm | 0.035797 | null | null | 0.000057 | 3,047.936044 | 92.004448 |
[
[
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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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57,
47,
47,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004931268> | P2_1/c | Ag-Cl-Cs-La | 0.012672 | null | null | -0 | 3,440.722465 | 12.321753 |
[
[
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[
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[
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[
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[
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[
-2.65196... | [
[
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[
-2.6519685799999997,
4.593344320636289,
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[
0,
0,
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] | [
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80,
77,
77,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005080032> | P-31c | Hg-Ir-O-Pd | 0.0111 | null | null | 0.009544 | 5,494.343636 | 105.165596 |
[
[
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[
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[
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[
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[
2.371964645,
2.371964645,
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[
0,
0,
9.5296171... | [
[
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0,
2.9048189101899376e-16
],
[
-2.9048189101899376e-16,
4.74392929,
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[
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0,
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] | [
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22,
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49,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005075088> | P4_2nm | In-Mo-O-Ti | 0.044612 | null | null | 0.00926 | 2,432.744894 | 152.476028 |
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