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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[
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1,
1
] | alex<agm003746664> | Pmma | Pd-Si-Tb | 0.062136 | null | null | 0 | 6,408.116075 | 135.758102 |
[
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[
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46
] | [
1,
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[
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[
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46
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[
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[
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[
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] | alex<agm002241012> | P2/m | Pd-Si-Tb | 0.028145 | null | null | 0 | 4,085.462033 | 102.041176 |
[
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[
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[
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[
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[
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46
] | [
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[
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[
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[
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[
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3.97221162105448... | [
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46
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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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46
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[
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[
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2.77247795... | [
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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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[
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[
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[
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] | [
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46
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1,
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] | alex<agm003623806> | P2_1/m | Pd-Si-Tb | 0.033566 | null | null | -0.000058 | 4,122.376724 | 91.495018 |
[
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[
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] | [
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28,
28
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1,
1,
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] | mp-1207146 | Cmmm | Cd-La-Ni | 0.002314 | 0 | null | -0.000005 | 2,331.379113 | 66.115379 |
[
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[
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28
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] | alex<agm002167101> | Immm | Cd-La-Ni | 0.04704 | null | null | 0 | 2,331.379113 | 74.009544 |
[
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[
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[
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] | [
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] | alex<agm003272553> | P4mm | Ba-Te | 0.007435 | null | null | -0.000009 | 4,213.532656 | 16.007462 |
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[
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] | alex<agm002167100> | P4/mbm | Cd-La-Ni | 0 | null | null | 0.00005 | 2,331.379113 | 71.158646 |
[
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[
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[
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[... | [
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1,
1
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] | alex<agm002206276> | Cmcm | Co-In-Tm | 0.046029 | null | null | -0.000022 | 2,496.347929 | 76.647354 |
[
[
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[
0,
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[
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3.78791894
],
[
1.704921705,
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]
] | [
[
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0,
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],
[
-2.087926908825098e-16,
3.40984341,
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[
0,
0,
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] | [
69,
69,
49,
27
] | [
1,
1,
1
] | alex<agm001153895> | P4/mmm | Co-In-Tm | 0.01784 | null | null | 0.007572 | 2,807.061509 | 63.866016 |
[
[
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[
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[
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[
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[
2.26982030137395,
-2.4120088571292... | [
[
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[
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69,
69,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002205483> | C2/m | Co-In-Tm | 0.04278 | null | null | -0.000125 | 2,660.379903 | 74.069176 |
[
[
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[
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[
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[
-2.3795970126417497e-16,
3.88617683776... | [
[
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[
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] | [
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69,
69,
49,
49,
27
] | [
1,
1,
1
] | alex<agm003419732> | Cmmm | Co-In-Tm | 0.07991 | null | null | -0.000033 | 2,752.775131 | 57.80838 |
[
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[
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[
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... | [
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[
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69,
69,
69,
69,
69,
69,
69,
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27
] | [
1,
1,
1
] | alex<agm003739744> | C2/c | Co-In-Tm | 0.042648 | null | null | 0.000795 | 2,923.572467 | 55.381058 |
[
[
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[
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[
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2.60476... | [
[
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[
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] | [
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69,
69,
69,
69,
69,
49,
49,
27
] | [
1,
1,
1
] | alex<agm002263943> | P-62m | Co-In-Tm | 0.041839 | null | null | 0.000352 | 2,887.914072 | 69.890526 |
[
[
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[
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-2.974810550226308,
-6.38984760833... | [
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[
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[
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82,
82,
82,
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8,
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8,
8
] | [
1,
1,
1
] | mp-1209489 | I2_13 | O-Pb-Rb | 0 | 2.0393 | null | -0.000006 | 2,835.049543 | 23.765503 |
[
[
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0
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[
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[
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[
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[
1.0386189101926977,
5.064894516191096,
1.99863951... | [
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[
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[
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0
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | mp-1004525 | Fm-3m | B-Sm | 0.01745 | 0 | null | -0.000007 | 2,590.505977 | 206.54689 |
[
[
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[
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[
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[
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[
-2.7749668521665365,
0,
-1.4... | [
[
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[
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0,
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[
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] | [
37,
37,
82,
82,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002172064> | R-3m | O-Pb-Rb | 0.026996 | null | null | 0.000013 | 2,835.049543 | 36.261726 |
[
[
1.6728895724991963,
1.2162112040973274,
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[
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[
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4.176698647608258
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[
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3.235137018430708,
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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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37,
37,
37,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-21489 | Cmc2_1 | O-Pb-Rb | 0 | 1.2033 | 36.664906 | null | 3,338.324019 | 29.324028 |
[
[
4.605706188507252,
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[
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[
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[
1.7878788450001455,
3.2477244479839418,
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[
... | [
[
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[
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[
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] | [
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37,
37,
37,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003413995> | C2/c | O-Pb-Rb | 0.006027 | null | null | 0.000022 | 3,338.324019 | 28.34774 |
[
[
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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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37,
37,
37,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-504598 | P-1 | O-Pb-Rb | 0 | 1.8864 | null | null | 3,449.047434 | 19.988285 |
[
[
3.4015198085749434,
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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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37,
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37,
37,
37,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-756746 | P-1 | O-Pb-Rb | 0 | 1.5927 | null | null | 4,006.379056 | 23.540249 |
[
[
3.0212273925,
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[
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[
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[
3.0212273924999997,
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[
3.... | [
[
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0,
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[
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[
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] | [
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82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003613576> | Pnma | O-Pb-Rb | 0.061067 | null | null | 0.000014 | 2,777.514533 | 37.394669 |
[
[
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[
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[
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[
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[
3.41184262508977,
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... | [
[
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[
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[
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] | [
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37,
82,
82,
8,
8,
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8
] | [
1,
1,
1
] | alex<agm002870849> | I-42d | O-Pb-Rb | 0.049754 | null | null | 0.000017 | 2,777.514533 | 44.893749 |
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