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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14,
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15,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
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1,
1,
1
] | alex<agm004937026> | Pmmn | Dy-P-Pt-Si | 0.071831 | null | null | -0.000125 | 7,619.592188 | 146.432983 |
[
[
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[
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7.385161289113564,
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59,
59,
49,
49,
6,
8
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1,
1,
1
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[
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[
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[
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50,
50,
50,
46,
46,
46,
46
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1,
1,
1
] | alex<agm004527710> | P-4m2 | In-K-Pd-Sn | 0.035141 | null | null | 0.000144 | 4,891.033238 | 54.717064 |
[
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[
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17,
17,
17,
17,
17,
17
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1,
1,
1
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[
[
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38,
81,
77,
6
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1,
1,
1
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[
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66,
33,
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,
53,
53,
53,
53
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1,
1,
1
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[
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[
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8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004672513> | P-3m1 | Al-O-Sn-Sr | 0.069549 | null | null | 0.003544 | 1,905.821621 | 153.866653 |
[
[
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[
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[
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30,
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35,
35,
35,
35,
35
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1,
1,
1
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[
[
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[
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8,
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8
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1,
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[
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[
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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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35,
35,
35,
35,
35,
35,
35,
35,
35
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1,
1,
1
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[
[
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[
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30,
30,
30,
30,
30,
30,
30,
30
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1,
1,
1
] | alex<agm003586552> | R3m | Ca-Mg-Zn | 0.040007 | null | null | -0 | 1,777.030178 | 47.704338 |
[
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[
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[
3.50... | [
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46,
46,
46,
46
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1,
1,
1
] | alex<agm003604472> | Pnma | Ce-Pd-Sb | 0.060161 | null | null | 0.012602 | 4,615.047679 | 76.742279 |
[
[
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17,
17,
17,
17,
17
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1,
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[
[
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[
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[
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13,
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77
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1,
1
] | alex<agm002327638> | F-43m | Al-Cu-Ir-Nb | 0.045221 | null | null | 0.000014 | 7,158.378296 | 181.755127 |
[
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[
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[
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] | [
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71,
50,
50
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1,
1
] | alex<agm001128636> | P4/mmm | K-Lu-Sn | 0.071034 | null | null | -0.000015 | 2,666.260585 | 37.681618 |
[
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[
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41,
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5
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[
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] | [
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19,
20,
40,
52,
52,
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52
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1,
1,
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] | alex<agm004835066> | P2/m | Ca-K-Te-Zr | 0.017349 | null | null | 0.00003 | 4,669.094953 | 23.12417 |
[
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[
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80,
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33,
33,
33
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2.... | [
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[
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28,
28,
28,
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32
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1,
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] | alex<agm004510486> | P-4m2 | Ce-Ge-Mn-Ni | 0.034044 | null | null | 0.021341 | 2,224.705898 | 109.31855 |
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] | [
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26,
26,
42,
1
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1,
1,
1
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[
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67,
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[
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[
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1,
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[
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32,
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79
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1,
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[
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66,
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53
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[
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1,
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] | [
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29,
80,
46
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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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27,
29,
1,
1,
1,
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1,
1,
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[
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60,
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1,
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[
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[
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23,
28,
35,
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35
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1,
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34,
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17
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1,
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17
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1,
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34,
34,
34,
34,
34,
34,
34
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1,
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[
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[
2.17562... | [
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