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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] | alex<agm003103716> | C2/c | Cs-Mn-Te | 0.022798 | null | null | 0.024838 | 4,845.57658 | 10.152759 |
[
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31,
31,
29,
29,
29,
29,
29
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1,
1,
1
] | alex<agm003372974> | Pmmm | Cu-Ga-Y | 0.075435 | null | null | 0.000147 | 1,896.891797 | 88.362518 |
[
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31,
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1,
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[
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31,
31,
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29
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1,
1,
1
] | alex<agm003338389> | C2/m | Cu-Ga-Y | 0.025617 | null | null | 0.00025 | 2,028.763535 | 74.580734 |
[
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31,
31,
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29,
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1,
1,
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[
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[
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28,
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28
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1,
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[
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[
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1,
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] | alex<agm003639931> | P4/mmm | Cu-Ga-Y | 0.028566 | null | null | 0.0012 | 2,172.627528 | 65.092476 |
[
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31,
29,
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1,
1,
1
] | alex<agm002208075> | F-43m | Cu-Ga-Y | 0.010485 | null | null | 0.000001 | 1,804.461537 | 100.756432 |
[
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[
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1,
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[
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1,
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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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[
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] | alex<agm002268515> | Pnma | Cu-Ga-Y | 0 | null | null | -0.000001 | 2,065.705952 | 79.126984 |
[
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[
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1.797530654129613... | [
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31,
31,
29,
29,
29
] | [
1,
1,
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] | alex<agm002208473> | P-62m | Cu-Ga-Y | 0.034956 | null | null | -0.000009 | 2,065.705952 | 89.431122 |
[
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[
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[
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1.23911... | [
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31,
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1,
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] | alex<agm002207654> | P6_3/mmc | Cu-Ga-Y | 0.038864 | null | null | 0.00016 | 1,939.889616 | 80.278137 |
[
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[
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28,
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28
] | [
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1,
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] | alex<agm003190596> | P4/mmm | Cr-Ni | 0.025093 | null | null | -0.000187 | 2,092.739623 | 219.294983 |
[
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] | [
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31,
29,
29
] | [
1,
1,
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] | alex<agm002334786> | R-3m | Cu-Ga-Y | 0.066672 | null | null | 0.000009 | 1,939.889616 | 84.04113 |
[
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[
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1.9813194191553953,... | [
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[
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29,
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] | [
1,
1,
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] | alex<agm003662786> | P-6m2 | Cu-Ga-Y | 0.040425 | null | null | 0.000047 | 1,779.482771 | 105.360054 |
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] | alex<agm003679209> | Imm2 | Cu-Ga-Y | 0.017473 | null | null | -0 | 1,827.508513 | 88.062531 |
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1,
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] | alex<agm003537532> | R-3m | Cu-Ga-Y | 0.075461 | null | null | -0.000078 | 1,691.904771 | 113.761909 |
[
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[
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[
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] | alex<agm003695618> | Immm | Cu-Ga-Y | 0 | null | null | -0 | 1,798.396974 | 92.741394 |
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[
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] | alex<agm003343162> | P-4m2 | Cu-Ga-Y | 0.091335 | null | null | -0 | 1,896.276756 | 90.67749 |
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] | [
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] | alex<agm002146498> | Fm-3m | Cu-Ga-Y | 0.031382 | null | null | -0.000001 | 2,218.405449 | 63.735512 |
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[
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[
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-2.3061391689811384,
3.9... | [
[
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[
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[
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31,
31,
29,
29,
29
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1,
1,
1
] | alex<agm002334941> | P6/mmm | Cu-Ga-Y | 0.046959 | null | null | -0.000018 | 1,866.535932 | 93.478905 |
[
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[
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[
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[
3.97006222,
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2.157875895... | [
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31,
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29
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1,
1,
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[
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[
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[
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28,
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1,
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[
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31,
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1,
1,
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[
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1,
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[
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[
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29,
29,
29,
29,
29,
29
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[
[
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[
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[
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3.987808... | [
[
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[
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[
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] | [
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31,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003510497> | P-4m2 | Cu-Ga-Y | 0.082173 | null | null | 0.000189 | 1,822.784585 | 91.583656 |
[
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[
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[
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[
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[
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] | [
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39,
39,
31,
29,
29
] | [
1,
1,
1
] | alex<agm003436425> | P4/mmm | Cu-Ga-Y | 0.035947 | null | null | -0 | 2,193.108833 | 65.015373 |
[
[
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[
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[
1.... | [
[
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[
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39,
31,
31,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003427890> | Fmmm | Cu-Ga-Y | 0.038167 | null | null | 0.000084 | 2,010.031935 | 70.426941 |
[
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[
1.0735462213936... | [
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[
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39,
31,
31,
31,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003375906> | Immm | Cu-Ga-Y | 0.054857 | null | null | 0.000003 | 1,883.088811 | 88.41613 |
[
[
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[
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-3.8208546184589958,
-6.149700619043791... | [
[
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[
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[
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] | [
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39,
39,
31,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003585164> | R3m | Cu-Ga-Y | 0.093172 | null | null | -0 | 1,880.297412 | 90.677292 |
[
[
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[
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... | [
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[
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] | [
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39,
39,
39,
39,
39,
39,
39,
31,
31,
29,
29
] | [
1,
1,
1
] | alex<agm003744462> | C2/c | Cu-Ga-Y | 0.098097 | null | null | 0.005663 | 2,357.192585 | 50.933548 |
[
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[
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[
0.85742... | [
[
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[
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[
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] | [
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24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003211579> | Pnma | Cr-Ni | 0.052372 | null | null | 0.000022 | 2,298.131689 | 213.05368 |
[
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[
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[
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-4.0917804983... | [
[
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0,
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[
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[
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] | [
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31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003671826> | I4/mmm | Cu-Ga-Y | 0.034082 | null | null | 0.000074 | 1,856.220835 | 91.152992 |
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