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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53
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1,
1,
1
] | mp-1209348 | P-62m | I-Rb-Tm | 0.072154 | 0 | null | null | 4,658.055213 | 8.180148 |
[
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53
] | [
1,
1,
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] | mp-1209166 | Pnma | I-Rb-Tm | 0.09634 | 0.2353 | null | 0.005095 | 4,509.301977 | 6.621103 |
[
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[
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53
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1,
1,
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] | alex<agm002234962> | Fm-3m | I-Rb-Tm | 0.078136 | null | null | 0.000156 | 4,725.482895 | 8.700642 |
[
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1,
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] | alex<agm003471119> | I4mm | I-Rb-Tm | 0.06263 | null | null | 0 | 4,715.777815 | 8.096298 |
[
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[
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0.39467636407... | [
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53
] | [
1,
1,
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] | alex<agm003756745> | C2/c | I-Rb-Tm | 0.058922 | null | null | -0 | 4,557.71394 | 4.183901 |
[
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[
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2.81367290466900... | [
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14
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1,
1,
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] | alex<agm002241641> | Cmcm | Cu-Si-Zr | 0.085409 | null | null | -0.000067 | 1,850.256188 | 137.722748 |
[
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[
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53,
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] | [
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] | alex<agm003572712> | P2_1/c | I-Rb-Tm | 0 | null | null | 0.000008 | 4,817.270422 | 7.33267 |
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[
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[
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77
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1,
1,
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] | mp-1206920 | I4/mmm | Ir-K-P | 0 | 0 | null | null | 8,436.580327 | 64.987053 |
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[
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77
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] | alex<agm003006777> | P4/mbm | Ir-K-P | 0.084336 | null | null | -0.000001 | 7,907.430811 | 43.475147 |
[
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[
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... | [
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1,
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] | mp-1207229 | Fm-3m | Br-Cs-Mo | 0 | 0 | null | 0.005872 | 6,433.112779 | 11.935185 |
[
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[
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... | [
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35,
35
] | [
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1,
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] | alex<agm004470475> | Fm-3m | Br-Cs-Mo | 0.057454 | null | null | 0.0069 | 6,374.018014 | 8.217711 |
[
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35
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1,
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] | alex<agm003468906> | I4mm | Br-Cs-Mo | 0.083593 | null | null | 0.008831 | 6,384.107679 | 10.394149 |
[
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[
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-1.74309162... | [
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] | alex<agm003770056> | R-3m | Br-Cs-Mo | 0.010638 | null | null | 0.003347 | 6,514.38559 | 7.268065 |
[
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[
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[
4.7096581... | [
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[
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51,
51,
51,
51,
51,
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51,
51
] | [
1,
1,
1
] | mp-1209745 | P6_3/mcm | Nb-Pr-Sb | 0.061078 | 0 | null | null | 3,733.393622 | 58.674419 |
[
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[
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[
3.063973895... | [
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51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
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] | alex<agm003728114> | Pbcm | Nb-Pr-Sb | 0.059938 | null | null | -0.000002 | 4,166.861518 | 60.700466 |
[
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[
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[
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] | [
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29,
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14,
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14
] | [
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1,
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] | alex<agm002186114> | C2/m | Cu-Si-Zr | 0.010151 | null | null | -0.000012 | 2,071.235252 | 142.185135 |
[
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[
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... | [
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51,
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45,
45,
45,
45
] | [
1,
1,
1
] | mp-1208896 | Pnma | Rh-Sb-Sm | 0 | 0 | null | 0.000003 | 4,541.941815 | 106.366577 |
[
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[
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[
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[
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] | [
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45
] | [
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] | alex<agm001994075> | R-3m | Rh-Sb-Sm | 0.079606 | null | null | 0.000139 | 5,286.51207 | 126.093651 |
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[
2.201... | [
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45
] | [
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1,
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] | alex<agm002309520> | P4/nmm | Rh-Sb-Sm | 0.096429 | null | null | 0.000303 | 4,262.056763 | 60.424648 |
[
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[
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... | [
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] | [
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45
] | [
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] | alex<agm003404298> | Immm | Rh-Sb-Sm | 0.074976 | null | null | 0 | 4,763.245057 | 106.551605 |
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] | [
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] | alex<agm003336244> | Cmce | Rh-Sb-Sm | 0.048777 | null | null | -0.000033 | 5,073.355963 | 115.315453 |
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[
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[
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45
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1,
1,
1
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[
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[
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[
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45
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1,
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[
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[
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45,
45,
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45,
45,
45
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1,
1,
1
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[
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[
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[
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45,
45
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1,
1,
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[
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[
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[
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51,
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45,
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45
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1,
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[
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29,
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14,
14
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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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33
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1,
1
] | mp-1211387 | P6_3/mmc | As-La-Ni | 0.008023 | 0 | null | null | 3,002.832987 | 83.101059 |
[
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[
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] | [
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33
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1,
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[
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... | [
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33
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[
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1.118220865218225... | [
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] | [
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28,
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33
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1,
1,
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] | mp-20044 | P4/nmm | As-La-Ni | 0 | 0 | null | null | 2,969.600161 | 100.632767 |
[
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[
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1.404319173635763... | [
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] | [
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28,
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33
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1,
1
] | mp-5982 | I4/mmm | As-La-Ni | 0.034543 | 0 | null | -0.000044 | 2,969.600161 | 91.724716 |
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[
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-2.402013... | [
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] | [
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28,
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33
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1,
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] | alex<agm002225895> | C2/m | As-La-Ni | 0.036233 | null | null | 0.00002 | 2,969.600161 | 92.742332 |
[
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[
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-2.9693485719... | [
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[
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] | [
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28,
28,
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33,
33
] | [
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1,
1
] | alex<agm003463820> | R-3m | As-La-Ni | 0.041322 | null | null | -0.000053 | 2,640.079011 | 117.164268 |
[
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[
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1.03725676749649... | [
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[
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] | [
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28,
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28,
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33,
33,
33
] | [
1,
1,
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] | alex<agm003380780> | Immm | As-La-Ni | 0.016836 | null | null | 0.000229 | 2,988.643159 | 86.14357 |
[
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[
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-2.16251904405... | [
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[
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] | [
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29,
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14,
14
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1,
1
] | alex<agm002186075> | I4/mmm | Cu-Si-Zr | 0 | null | null | 0.000039 | 1,763.258005 | 148.363693 |
[
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[
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[
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[
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[
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33,
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33
] | [
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1,
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] | alex<agm003727973> | Pbcm | As-La-Ni | 0.074031 | null | null | -0.000003 | 3,356.600858 | 84.035843 |
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[
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[
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[
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] | [
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28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002295421> | P6_3/mmc | As-La-Ni | 0.013831 | null | null | -0.000136 | 3,184.197897 | 75.738266 |
[
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[
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[
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] | [
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28,
28,
33,
33,
33,
33
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1,
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] | alex<agm002168984> | I4/mmm | As-La-Ni | 0.045556 | null | null | 0.000057 | 3,217.859763 | 77.048752 |
[
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[
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] | [
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28,
28,
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33
] | [
1,
1,
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] | alex<agm002349012> | Cmcm | As-La-Ni | 0.025278 | null | null | 0.000012 | 3,217.859763 | 83.504707 |
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[
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] | [
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33
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1,
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] | alex<agm003632718> | I-4m2 | As-La-Ni | 0.027656 | null | null | 0.000112 | 3,217.859763 | 77.060867 |
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[
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[
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5.04167... | [
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[
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1,
1
] | alex<agm002226684> | P4/nmm | As-La-Ni | 0.044329 | null | null | 0.00129 | 3,217.859763 | 75.706886 |
[
[
2.0543879750000005,
-5.445594831355702,
3.1440156417808485
],
[
2.054387975,
7.047511768531926e-17,
2.0632397064383006
],
[
2.054387974999999,
5.445594831355704,
3.1440156417808516
],
[
4.10877595,
-4.1398263784509854,
5.961141116003009
],
[
7.71... | [
[
4.10877595,
0,
2.5158996577905627e-16
],
[
-4.42857561193782e-16,
7.232412831228019,
4.175635495000002
],
[
4.42857561193782e-16,
-7.232412831228019,
4.175635494999998
]
] | [
57,
57,
57,
57,
57,
57,
28,
33,
33
] | [
1,
1,
1
] | alex<agm002296812> | P-62m | As-La-Ni | 0.05343 | null | null | 0.000584 | 3,139.30004 | 51.246628 |
[
[
0,
0,
0
],
[
-1.6693134656800699,
1.2146294883884114,
-3.1988712799999997
],
[
-1.7675826912013264,
-2.429258976776823,
-4.297565840026971
],
[
1.669313465680069,
-1.2146294883884117,
-3.19887128
],
[
-2.401132653438659,
-3.2999718099940614,
... | [
[
-1.5710442401588118,
4.858517953553646,
-2.100176719973029
],
[
5.1062096225614635,
0,
-2.100176719973029
],
[
-3.535165382402652,
-4.858517953553646,
-2.197389120053942
]
] | [
24,
47,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003580942> | Fmmm | Ag-Cr-F | 0 | null | null | 0.018862 | 1,710.031179 | 44.4319 |
[
[
0,
0,
3.02741235
],
[
2.56177105,
2.730386625,
3.0274123500000005
],
[
2.56177105,
0,
1.568632358265427e-16
],
[
-1.6718796203704974e-16,
2.730386625,
1.6718796203704974e-16
],
[
0.717568363968878,
0,
1.25523418531158
],
[
4.40597... | [
[
5.1235421,
0,
3.137264716530854e-16
],
[
-3.343759240740995e-16,
5.46077325,
3.343759240740995e-16
],
[
0,
0,
6.0548247
]
] | [
24,
24,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003747516> | Pmna | Ag-Cr-F | 0.00009 | null | null | 0.035427 | 2,027.449084 | 31.097618 |
[
[
0,
0,
-5.157557645
],
[
0,
0,
0
],
[
-3.2631348426313482,
-0.03116799549974352,
-2.03114982437506e-16
],
[
-3.2631348426313487,
-0.0068281353723843065,
-5.157557645
],
[
-4.86770992279651,
-2.810373671943013,
-5.961225416092433e-16
],
... | [
[
-3.263134810000001,
-5.651915282866615,
-7.992375200505613e-16
],
[
-3.263134809999999,
5.651915282866615,
3.9961876002528067e-16
],
[
0,
0,
-10.31511529
]
] | [
3,
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | mp-1028177 | P-6m2 | Ca-Li-Mg | 0.052519 | 0 | null | 0 | 669.794908 | 35.671276 |
[
[
-1.3302009437360623e-16,
2.172383,
5.332691441506001
],
[
2.172383,
0,
2.8500105584940005
],
[
0,
0,
0
],
[
2.172383,
2.172383,
2.6604018874721246e-16
],
[
-1.3302009437360623e-16,
2.172383,
2.174364854354
],
[
2.172383,
0,
... | [
[
4.344766,
0,
2.6604018874721246e-16
],
[
-2.6604018874721246e-16,
4.344766,
2.6604018874721246e-16
],
[
0,
0,
8.182702
]
] | [
66,
66,
21,
21,
51,
51
] | [
1,
1,
1
] | mp-1018677 | P4/nmm | Dy-Sb-Sc | 0 | 0 | null | 0.001711 | 3,402.13083 | 69.932335 |
[
[
1.5351743437831606,
0,
9.40023173123593e-17
],
[
4.594212596216839,
0,
2.813143875279702e-16
],
[
3.064693439701687,
2.6298432447403624,
2.1734337918745323
],
[
3.064693439680552,
2.4704076258386407,
5.327395285020349
],
[
0,
0,
3.8012178... | [
[
6.12938694,
0,
3.753167048403295e-16
],
[
-3.064693469177958,
6.201109840204291,
-2.125187574556199
],
[
0,
0,
7.60243577
]
] | [
24,
24,
47,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003368888> | C2/m | Ag-Cr-F | 0.005491 | null | null | 0.020183 | 1,748.412869 | 42.308468 |
[
[
2.5310132,
2.5310132,
3.0995972139796996e-16
],
[
0,
0,
5.17002059
],
[
2.5310132,
2.5310132,
3.492306204174927
],
[
2.5310132,
2.5310132,
6.847734975825074
],
[
0,
0,
1.6777143858250734
],
[
0,
0,
8.662326794174927
],
... | [
[
5.0620264,
0,
3.0995972139796996e-16
],
[
-3.0995972139796996e-16,
5.0620264,
3.0995972139796996e-16
],
[
0,
0,
10.34004118
]
] | [
24,
24,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485479> | P4_2/mnm | Ag-Cr-F | 0.000211 | null | null | 0.02497 | 1,797.640551 | 39.709362 |
[
[
1.8595615,
1.3942922088679999,
5.299238208868
],
[
1.8595614999999996,
6.415599791131999,
2.5106537911320004
],
[
1.8595614999999999,
2.510653791132,
1.394292208868
],
[
1.8595614999999999,
5.299238208868,
6.415599791131999
],
[
0,
0,
0
... | [
[
3.719123,
0,
2.277306038792651e-16
],
[
-4.78217961974326e-16,
7.809892,
4.78217961974326e-16
],
[
0,
0,
7.809892
]
] | [
62,
62,
62,
62,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | mp-1206905 | P4/mbm | Cu-Mg-Sm | 0 | 0 | null | 0.000076 | 2,510.461894 | 63.788773 |
[
[
4.276378866162824,
3.4497024176064848,
7.146177853799013
],
[
1.2742405302075397,
1.4186180763735008,
2.725400897573766
],
[
0,
0,
0
],
[
2.482499814682084,
1.4199359307312212,
5.600611630408716
],
[
3.0681195816882805,
3.4483845632487644,
... | [
[
4.145119317298782,
0,
1.8256487290902024
],
[
1.4055000790715824,
4.868320493979986,
2.4273772522825765
],
[
0,
0,
5.61855277
]
] | [
62,
62,
12,
29,
29
] | [
1,
1,
1
] | alex<agm002286838> | Immm | Cu-Mg-Sm | 0.074625 | null | null | -0.000034 | 2,510.461894 | 58.034805 |
[
[
-2.27535786,
-1.3136784729737316,
-2.1347885200000003
],
[
-2.27535786,
1.3136784729737316,
-6.40436556
],
[
0,
0,
-4.26957704
],
[
0,
0,
0
],
[
-2.27535786,
1.3136784729737316,
-3.5345466384141475
],
[
-2.27535786,
-1.3136784... | [
[
-2.2753578600000006,
-3.941035418921193,
-5.573019440327543e-16
],
[
-2.2753578599999997,
3.941035418921193,
2.7865097201637716e-16
],
[
0,
0,
-8.53915408
]
] | [
62,
62,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002160473> | P6_3/mmc | Cu-Mg-Sm | 0.026817 | null | null | 0.000014 | 2,216.705826 | 75.915833 |
[
[
3.039183625482138e-16,
5.807015265896985,
0
],
[
0,
0,
0
],
[
2.220446049250313e-16,
8.710522898845479,
3.3306690738754696e-16
],
[
1.1102230246251565e-16,
2.903507632948493,
2.220446049250313e-16
]
] | [
[
1.3687266243231873,
3.871343510597991,
2.3707040550000005
],
[
1.3687266243231873,
3.871343510597991,
-2.3707040549999996
],
[
-2.737453248646374,
3.871343510597991,
0
]
] | [
62,
12,
29,
29
] | [
1,
1,
1
] | alex<agm002343710> | Fm-3m | Cu-Mg-Sm | 0.0413 | null | null | -0.000001 | 2,216.705826 | 60.192856 |
[
[
2.69678703260767,
0.8957173849278305,
5.5741616832016225
],
[
3.1841461515086786,
4.068898207519285,
4.1751547236726285
],
[
2.011145433530213,
3.5375551598297283,
7.542355848393423
],
[
3.869787750586135,
1.4270604326173872,
2.206960558480828
],
[
... | [
[
4.136607323210992,
0,
1.4410316429567336
],
[
1.7443258609053562,
4.964615592447116,
1.6505224339175177
],
[
0,
0,
6.65776233
]
] | [
62,
62,
12,
12,
29,
29
] | [
1,
1,
1
] | alex<agm003601449> | C2/m | Cu-Mg-Sm | 0.061251 | null | null | -0 | 2,407.896781 | 48.534737 |
[
[
-1.8821101323591526e-33,
6.451782344563923e-17,
4.493243681730622
],
[
-1.6925055191930074e-16,
2.7640712740545204,
1.5958372941346897
],
[
-2.382711495200317e-16,
3.8912631737726397,
5.43829642913469
],
[
1.9811501899999997,
4.770947521182699e-17,
1.852... | [
[
3.96230038,
0,
2.4262092388136705e-16
],
[
-4.0752170143933244e-16,
6.65533444782716,
3.8424591350000012
],
[
4.0752170143933244e-16,
-6.65533444782716,
3.8424591349999986
]
] | [
62,
62,
62,
12,
12,
12,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002161671> | P-62m | Cu-Mg-Sm | 0.046574 | null | null | -0 | 2,407.896781 | 52.218224 |
[
[
-0.866341479008884,
-0.530028869377225,
-5.881127120610708
],
[
-4.399723137055252,
-2.691756468331698,
-2.8437932103410364
],
[
-6.978012470026682,
-4.269157312217868,
-3.000244473789181
],
[
-3.564842797782035,
-2.1809755660984345,
-5.635595052036952
... | [
[
-2.1941006601574666,
-4.290732186333801,
-1.4411608210657028
],
[
-4.8191763198439075,
0,
-1.4411608210657028
],
[
0,
0,
-8.77813376
]
] | [
62,
12,
12,
12,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003585728> | R3m | Cu-Mg-Sm | 0.029801 | null | null | -0 | 1,729.156843 | 95.204597 |
[
[
1.278978945387545,
1.367617633196968,
4.944519045156287
],
[
2.9444846015261095,
-1.3676176331969678,
2.673180248167703
],
[
2.1117317734568273,
4.321374343414358e-34,
-0.5462332133380039
],
[
0.14129196098855829,
-2.106999683148321,
0.5462332133380039
... | [
[
0.28258392197711657,
-4.213999366296642,
1.0924664266760078
],
[
4.2234635469136546,
0,
-1.0924664266760078
],
[
-0.28258392197711657,
4.213999366296642,
7.617699293323991
]
] | [
66,
66,
21,
21,
51,
51
] | [
1,
1,
1
] | alex<agm002239096> | I4/mmm | Dy-Sb-Sc | 0.027375 | null | null | 0.006639 | 3,402.13083 | 69.927963 |
[
[
-6.146385302503134,
-3.7633370763533907,
-6.16513300808784
],
[
-0.9693575875117834,
-0.593522724298117,
-5.639623477413441
],
[
0,
0,
0
],
[
-4.749929228071746,
-2.9083085251386946,
-10.802462496926513
],
[
-2.3658136619431716,
-1.4485512755... | [
[
-2.224052361326843,
-4.356859800651508,
-1.4730527777506401
],
[
-4.891690528688073,
0,
-1.4730527777506401
],
[
0,
0,
-8.85865093
]
] | [
62,
62,
12,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003538255> | R-3m | Cu-Mg-Sm | 0.099802 | null | null | 0.000145 | 2,009.3401 | 96.190613 |
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