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,
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2.037061395,
0,
2.019389694359197
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[
-1.247340358526696e-16,
2.037061395,
9.221089855... | [
[
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0,
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[
-2.494680717053392e-16,
4.07412279,
2.494680717053392e-16
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[
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0,
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] | [
57,
57,
50,
33,
33,
33,
33
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1,
1,
1
] | alex<agm003450774> | P-4m2 | As-La-Sn | 0.090768 | null | null | 0.00029 | 3,231.645782 | 49.738899 |
[
[
0,
0,
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[
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0,
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[
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[
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[
3.4697089095446776,
2.4793601496514484,
5.9777... | [
[
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[
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[
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25,
29,
29,
45,
45,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005060452> | Imma | Cu-Mn-O-Rh | 0.017553 | null | null | 0.038696 | 3,677.286449 | 160.110687 |
[
[
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0,
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[
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2.04731509,
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[
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[
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2.04731509,
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[
2.04731509,... | [
[
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0,
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[
-2.5072378718145754e-16,
4.09463018,
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[
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67,
4,
4,
4,
32,
77,
77,
77,
77
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1,
1,
1
] | alex<agm004512122> | P-4m2 | Be-Ge-Ho-Ir | 0.083534 | null | null | -0.000027 | 6,897.023698 | 152.282776 |
[
[
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[
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[
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[
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58,
40,
40,
51,
51,
1
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1,
1,
1
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[
[
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[
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[
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2.78256714972944,
9.0905594826862... | [
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[
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56,
81,
81,
81,
81,
30,
30,
33,
33,
33,
33
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1,
1,
1
] | alex<agm004739719> | Pmc2_1 | As-Ba-Tl-Zn | 0.079329 | null | null | -0.00004 | 4,855.198387 | 32.362732 |
[
[
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[
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[
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17,
17,
17
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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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59,
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35
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1,
1,
1
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[
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[
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[
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1.527357444699421... | [
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[
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] | [
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73,
13,
76,
76
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1,
1,
1
] | alex<agm005022699> | I-4m2 | Al-La-Os-Ta | 0.09503 | null | null | 0.000077 | 6,583.745321 | 141.498108 |
[
[
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[
4.107923... | [
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[
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21,
21,
83,
83,
8,
8,
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8
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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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20,
20,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005048704> | P2_1/m | Ba-Ca-Ge-Se | 0.048397 | null | null | 0.000007 | 1,968.741175 | 27.186832 |
[
[
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[
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[
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[
... | [
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[
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[
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56,
56,
56,
56,
56,
56,
56,
81,
1,
78,
78
] | [
1,
1,
1
] | alex<agm004909136> | P2/m | Ba-H-Pt-Tl | 0.066341 | null | null | 0.000171 | 4,373.954688 | 15.531959 |
[
[
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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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29,
29,
83,
83,
52,
52,
8,
8,
8,
8
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1,
1,
1
] | alex<agm002229121> | I4/mmm | Bi-Cu-Ho-O-Te | 0.036661 | null | null | 0.000063 | 4,364.797654 | 61.934986 |
[
[
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[
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3.2598108454359003,
-2.628576484250... | [
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[
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60,
60,
60,
4,
4,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm004755977> | Ibam | Be-Nd-Rh-Zn | 0.079251 | null | null | 0.000103 | 4,749.494235 | 118.754692 |
[
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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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13,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004880023> | P-3 | Al-O-P-Pr | 0.060881 | null | null | 0.000091 | 2,357.881442 | 88.091858 |
[
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[
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... | [
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[
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] | [
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33,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | mp-1114116 | Fm-3m | As-Br-Rb-Tl | 0.026426 | 1.2058 | null | -0.000003 | 6,412.869428 | 8.318805 |
[
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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,
35
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1,
1,
1
] | alex<agm005084778> | P-31c | Br-Ga-Hf-K | 0.000048 | null | null | 0.000012 | 5,459.616976 | 4.503675 |
[
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[
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48,
48,
79,
79,
8,
8
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1,
1,
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