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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3.204911649458333... | [
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[
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] | alex<agm003268302> | I4/mmm | Al-Zn | 0.025856 | null | null | -0.000517 | 1,676.6897 | 73.095299 |
[
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1,
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30
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] | alex<agm003268304> | I4/mmm | Al-Zn | 0.006335 | null | null | 0 | 1,209.300384 | 79.065285 |
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[
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[
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[
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1,
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] | alex<agm003297370> | R-3m | Al-Zn | 0.007177 | null | null | 0.000339 | 1,815.863101 | 83.420128 |
[
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30
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] | alex<agm003297371> | R-3m | Al-Zn | 0.010547 | null | null | 0.000049 | 1,339.620086 | 80.384727 |
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[
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] | mp-1188316 | P6_3mc | Bi-O | 0.060447 | 1.4737 | null | -0.000001 | 5,433.447793 | 64.219505 |
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] | alex<agm003212972> | R-3m | Al-Zn | 0.069258 | null | null | -0.000058 | 1,664.905553 | 76.034409 |
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[
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1.6074308... | [
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[
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0,
... | [
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6
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1,
1
] | mp-567748 | P6_3/mmc | Al-C-Zr | 0 | 0 | null | 0.00004 | 1,860.195682 | 193.59317 |
[
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13,
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1,
1,
1
] | mp-569831 | R-3m | Al-C-Zr | 0.038459 | 0 | null | null | 1,885.775723 | 192.379654 |
[
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1.6517783270... | [
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83,
8,
8,
8
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1,
1,
1
] | mp-37036 | Pm | Bi-O | 0.091682 | 1.6863 | null | 0.000013 | 5,433.447793 | 36.332531 |
[
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[
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1,
1,
1
] | mp-571419 | R-3m | Al-C-Zr | 0.034785 | 0 | 182.868569 | null | 1,747.344129 | 185.49614 |
[
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[
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1,
1,
1
] | alex<agm002139365> | P6_3/mmc | Al-C-Zr | 0.00423 | null | null | 0.000091 | 2,311.66422 | 141.076996 |
[
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40,
40,
40,
40,
13,
13,
6,
6
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1,
1,
1
] | alex<agm003722723> | Cmcm | Al-C-Zr | 0 | null | null | 0.000647 | 2,381.257581 | 114.989006 |
[
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[
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] | [
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40,
40,
13,
6
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1,
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] | alex<agm002139850> | Pm-3m | Al-C-Zr | 0.071794 | null | null | 0.000047 | 2,381.257581 | 115.406906 |
[
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[
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7.2652754106765... | [
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40,
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40,
40,
13,
13,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm003454553> | Cmcm | Al-C-Zr | 0.050929 | null | null | 0.000157 | 2,374.908294 | 134.576355 |
[
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8,
8
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1,
1,
1
] | mp-1207696 | Pnma | O-Sc-Tm | 0.049991 | 4.4531 | null | null | 2,863.803736 | 162.269562 |
[
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1,
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] | alex<agm003721967> | R-3 | O-Sc-Tm | 0.053988 | null | null | -0 | 2,863.803736 | 137.180573 |
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] | [
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69,
69,
21,
8
] | [
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1,
1
] | alex<agm001108846> | Pm-3m | O-Sc-Tm | 0.098051 | null | null | 0.007019 | 3,137.586153 | 82.649773 |
[
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20,
12
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1,
1,
1
] | alex<agm003161676> | I4mm | Ca-Li-Mg | 0.050628 | null | null | -0.000094 | 1,421.985587 | 25.591619 |
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[
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8,
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8,
8,
8,
8
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1,
1,
1
] | mp-556549 | Pccn | Bi-O | 0.023705 | 2.277 | null | -0.000001 | 5,433.447793 | 28.236788 |
[
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[
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[
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21,
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21,
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003577840> | P2_1/m | O-Sc-Tm | 0.059597 | null | null | -0.000162 | 2,947.983839 | 162.936722 |
[
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[
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-2.50080827883484... | [
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003570918> | R-3 | O-Sc-Tm | 0 | null | null | -0.000002 | 2,811.847257 | 117.918465 |
[
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[
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] | [
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21,
8,
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] | [
1,
1,
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] | alex<agm002228310> | R-3m | O-Sc-Tm | 0.060082 | null | null | 0.000023 | 3,017.610753 | 133.132401 |
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... | [
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78
] | [
1,
1,
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] | mp-1206629 | Amm2 | Ge-Pt-Tb | 0.057506 | 0 | null | 0.000041 | 3,782.45496 | 79.416534 |
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[
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78,
78
] | [
1,
1,
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] | mp-20054 | Immm | Ge-Pt-Tb | 0 | 0 | null | 0.000003 | 5,095.171738 | 108.818649 |
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[
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5.753219357... | [
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65,
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32,
32,
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78,
78,
78
] | [
1,
1,
1
] | mp-22324 | Pnma | Ge-Pt-Tb | 0 | 0 | null | -0 | 5,639.171805 | 120.952118 |
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] | [
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32,
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] | [
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1,
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] | alex<agm001258195> | P-6m2 | Ge-Pt-Tb | 0.07631 | null | null | 0.000042 | 5,639.171805 | 116.736038 |
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78,
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78
] | [
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1,
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] | alex<agm002277379> | P6_3/mmc | Ge-Pt-Tb | 0.088881 | null | null | 0.000001 | 6,851.923575 | 150.409546 |
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78,
78
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1,
1,
1
] | alex<agm002279186> | Immm | Ge-Pt-Tb | 0.070851 | null | null | 0 | 5,899.911002 | 124.340759 |
[
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1,
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[
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1,
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[
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65,
32,
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78
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1,
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[
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1,
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[
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32,
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78,
78
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1,
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[
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78
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1,
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[
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78,
78
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1,
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[
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78
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1,
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78
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1,
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78
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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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2.78059989415... | [
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] | alex<agm003351721> | I4/mmm | Ge-Pt-Tb | 0.057705 | null | null | 0.000286 | 7,134.521171 | 147.492889 |
[
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1,
1,
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] | mp-1207101 | I-4m2 | K-Mn-Se | 0.077253 | 0 | null | 0.036966 | 2,700.643403 | 20.304037 |
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[
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[
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34
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[
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] | mp-1041597 | Imma | Bi-O | 0.020675 | 0 | null | 0.000018 | 5,269.673897 | 80.508316 |
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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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