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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53
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29,
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29
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1,
1,
1
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[
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1,
1
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[
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[
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6.2... | [
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1,
1
] | mp-23179 | Pnma | Bi-Ni | 0.002179 | 0 | 33.724236 | -0 | 5,614.779797 | 48.890511 |
[
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] | alex<agm003296566> | P6_322 | Bi-Ni | 0.079565 | null | null | -0.000002 | 5,614.779797 | 66.009949 |
[
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] | mp-999318 | P6_3/mmc | Bi-Ni | 0.011276 | 0 | null | -0.000027 | 5,013.275487 | 62.378735 |
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] | alex<agm004460938> | P6_3/mmc | Bi-Ni | 0.089691 | null | null | -0.000306 | 5,013.275487 | 80.873573 |
[
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] | alex<agm005217766> | R-3c | Bi-Ni | 0.036938 | null | null | -0.000001 | 5,290.312067 | 50.642441 |
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[
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[
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83,
83
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1,
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] | alex<agm002167926> | P-3m1 | Bi-Ni | 0.052739 | null | null | -0 | 5,445.886976 | 33.93034 |
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[
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83,
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83,
83,
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1,
1
] | alex<agm002167927> | Pa-3 | Bi-Ni | 0.067709 | null | null | -0 | 5,445.886976 | 37.105209 |
[
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[
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29,
29
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1
] | alex<agm002097201> | Fmmm | Al-Cu-Mg | 0.091499 | null | null | -0.000009 | 1,170.86185 | 79.130379 |
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] | alex<agm002167923> | C2/m | Bi-Ni | 0 | null | null | -0 | 5,445.886976 | 62.802868 |
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0.97... | [
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] | alex<agm002167928> | Pnnm | Bi-Ni | 0.035428 | null | null | -0.000134 | 5,445.886976 | 31.949699 |
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] | alex<agm003289511> | C2/m | Bi-Ni | 0.058465 | null | null | -0.00007 | 5,217.036076 | 72.086845 |
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] | mp-23184 | P6_3/m | B-Cl | 0 | 4.7135 | 1.081179 | 0 | 1,546.133823 | 1.509343 |
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] | alex<agm003285782> | P-1 | B-Cl | 0 | null | null | 0.000799 | 1,522.405707 | 1.671205 |
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1.967176556... | [
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[
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6.755414,
4.136498066007609e-16
],
[
0,
0,
7.378343
]
] | [
71,
71,
71,
71,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-22801 | Pnma | Lu-Rh-Si | 0 | 0 | null | 0.000008 | 4,555.289288 | 147.029312 |
[
[
0,
0,
0
],
[
2.5522244902616773,
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1.0304119095397053
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[
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1.4213982743833498,
3.2513745419030755
],
[
1.0811297467105825,
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2.85668964
],
[
2.701595139773173,
0.9359309108996839,
... | [
[
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],
[
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0,
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],
[
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] | [
71,
14,
14,
45,
45
] | [
1,
1,
1
] | mp-3108 | I4/mmm | Lu-Rh-Si | 0 | 0 | null | 0.000152 | 5,138.029152 | 152.594101 |
[
[
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0,
2.515613457687021
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[
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2.038549235,
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],
[
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[
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0,
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],
[
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2.038549235,
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[
2.03... | [
[
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0,
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[
-2.4965027955470357e-16,
4.07709847,
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[
0,
0,
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] | [
71,
71,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002316199> | P4/nmm | Lu-Rh-Si | 0.070658 | null | null | -0.000001 | 5,138.029152 | 156.515015 |
[
[
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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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0,
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] | [
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71,
71,
71,
14,
14,
14,
14,
45,
45
] | [
1,
1,
1
] | alex<agm002186441> | C2/m | Lu-Rh-Si | 0 | null | null | -0.00002 | 3,858.879925 | 124.279144 |
[
[
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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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0,
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] | [
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71,
71,
71,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002317657> | C2/c | Lu-Rh-Si | 0.068169 | null | null | -0.000031 | 4,726.318512 | 136.195999 |
[
[
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[
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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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12,
13,
13,
13,
13,
29,
29
] | [
1,
1,
1
] | mp-3034 | Cmcm | Al-Cu-Mg | 0 | 0 | 77.945236 | -0.000021 | 1,138.353684 | 73.519493 |
[
[
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[
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0.7265171346216281... | [
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[
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] | [
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14,
14,
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45
] | [
1,
1,
1
] | alex<agm002316477> | I4mm | Lu-Rh-Si | 0.014251 | null | null | 0.000006 | 4,003.816872 | 126.238335 |
[
[
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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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71,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002242330> | Cmcm | Lu-Rh-Si | 0.032022 | null | null | -0.000179 | 5,422.277117 | 167.746506 |
[
[
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[
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[
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[
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[
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-1.819881967... | [
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0,
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[
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[
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] | [
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14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002241260> | Immm | Lu-Rh-Si | 0.057762 | null | null | 0 | 4,798.054182 | 141.795547 |
[
[
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0
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[
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[
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[
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... | [
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[
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] | [
71,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002186419> | P6/mmm | Lu-Rh-Si | 0 | null | null | 0.000089 | 5,683.56974 | 168.348923 |
[
[
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[
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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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0,
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] | [
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14,
14,
45
] | [
1,
1,
1
] | alex<agm001990394> | R-3m | Lu-Rh-Si | 0.066812 | null | null | 0.000097 | 4,256.369904 | 133.279114 |
[
[
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[
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[
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[
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1.5885866297779383,
-0.44870067585401... | [
[
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[
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[
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0,
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] | [
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71,
71,
71,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002242350> | P6_3/mmc | Lu-Rh-Si | 0.015376 | null | null | 0.000036 | 5,216.870675 | 167.675797 |
[
[
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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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5.655855,
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[
0,
0,
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] | [
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26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-22283 | Pnma | Dy-Fe-O | 0.006324 | 0.9134 | 175.783929 | 0.085973 | 2,275.004956 | 172.920471 |
[
[
2.8717460333080487,
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[
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],
... | [
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[
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] | [
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26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003573966> | Cmc2_1 | Dy-Fe-O | 0.010269 | null | null | 0.036739 | 2,561.121804 | 135.515442 |
[
[
1.5865910187077542e-16,
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[
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[
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-1.9792689549... | [
[
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[
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[
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] | [
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29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-22625 | Fd-3m | Cr-Cu-Te | 0 | 0 | null | 0.029852 | 4,458.587848 | 53.925255 |
[
[
1.7624928455095243,
4.944550693237421,
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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,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-675546 | Imm2 | Cr-Cu-Te | 0.02074 | 0 | null | 0.03083 | 4,326.135081 | 46.485031 |
[
[
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[
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[
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[
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[
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],
[
4.477924420738116,
1.481... | [
[
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[
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[
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] | [
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29,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002145324> | P-43m | Cr-Cu-Te | 0.027381 | null | null | 0.004721 | 3,984.01747 | 32.782364 |
[
[
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[
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],
[
1.91378061499999... | [
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[
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[
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]
] | [
40,
40,
53,
53,
7,
7
] | [
1,
1,
1
] | alex<agm002165043> | P4/nmm | I-N-Zr | 0.092006 | null | null | -0.000087 | 3,675.992767 | 44.055531 |
[
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[... | [
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] | [
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47,
47,
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2232372 | P1 | Ag-Mg-O | 0.089518 | 0 | null | 0 | 1,228.557138 | 75.745865 |
[
[
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[
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2.833933981328844... | [
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] | [
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17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-38103 | I-42m | Cl-Na-O | 0.003993 | 5.304 | null | 0.000005 | 789.553194 | 40.807083 |
[
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[... | [
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[
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] | [
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12,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003400588> | C2/c | Al-Cu-Mg | 0.094066 | null | null | -0 | 1,193.607238 | 75.555519 |
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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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[
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[
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0.63513396069... | [
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4.46... | [
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] | alex<agm002160163> | Fm-3m | Al-Cu-Mg | 0.059345 | null | null | 0 | 1,288.114817 | 98.458748 |
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[
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],
[
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],
[
0,
0,
0
],
[
-4.187248862562294,
-0.53342241... | [
[
-1.6350272001246107,
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],
[
-5.019482646474906,
0,
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],
[
0,
0,
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] | [
11,
11,
80,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004940946> | R-3 | Hg-I-Na-O | 0.057865 | null | null | -0.007343 | 2,773.249179 | 64.020882 |
[
[
0.9286892881030153,
3.0203374231873683,
3.0521345614819655
],
[
2.3629492873620705,
0.5526477342872359,
1.8222492145768467
],
[
0.014354205921342022,
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],
[
1.1777154145111732,
4.63257837135157,
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... | [
[
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0,
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[
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4.834682608431846,
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[
0,
0,
5.65062799
]
] | [
12,
22,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2215958 | P1 | Fe-Mg-O-Ti | 0.071208 | 2.4409 | null | 0.044089 | 1,035.970702 | 112.67514 |
[
[
0.015521358922445714,
4.075424450825703,
4.372022560291076
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[
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[
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4.500034027183342,
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[
0.03971006501203436,
1.986047109967847,
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]... | [
[
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0,
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[
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4.672823110095752,
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[
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] | [
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22,
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26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2232729 | P1 | Fe-Mg-O-Ti | 0.078925 | null | null | -0.010692 | 1,108.544873 | 147.808273 |
[
[
0.011361719151579045,
1.7706933628946633,
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[
2.5109790993250143,
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[
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[
-0.011455614289167068,
3.746627975870382,
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... | [
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0,
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[
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[
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22,
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26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2229085 | P1 | Fe-Mg-O-Ti | 0.094769 | 1.6027 | null | 0.094619 | 1,108.544873 | 143.545181 |
[
[
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[
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[
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[
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[
-1.924363185,
1.11103160... | [
[
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[
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0,
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] | [
63,
63,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | mp-22234 | P-3m1 | C-Eu-N-O | 0.08002 | 0 | null | null | 2,601.904265 | 81.617737 |
[
[
4.555575571115495,
4.040063092554664,
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[
0.4590426114414445,
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[
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[
2.0482664798370243,
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[
... | [
[
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0,
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[
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6.66252007,
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[
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] | [
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13,
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13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003335031> | Cmce | Al-Cu-Mg | 0.075899 | null | null | -0.000364 | 1,267.856806 | 83.685379 |
[
[
3.2893100500267325,
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[
3.8091694548045956,
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[
6.1257336005909675,
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[
... | [
[
6.372702708547251,
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[
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[
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] | [
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83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2232039 | P1 | Ba-Bi-Mg-O | 0.095874 | 0 | null | 0.001175 | 3,594.126554 | 63.177109 |
[
[
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3.6663779125671363,
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[
5.551115123125783e-16,
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[
6.058147590054594e-16,
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[
0,
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[
0.8594943381565217,
... | [
[
1.7283471229125342,
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[
1.7283471229125342,
4.888503883422849,
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],
[
-3.456694245825068,
4.888503883422849,
0
]
] | [
56,
56,
12,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004935849> | Fm-3m | Ba-Bi-Mg-O | 0.029575 | null | null | 0.006589 | 3,221.761816 | 113.641136 |
[
[
-3.014283390000001,
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[
0,
0,
0
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[
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[
0,
0,
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[
-3.014283390000001,
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[
... | [
[
-3.014283390000001,
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],
[
-3.0142833899999992,
5.220891979890954,
3.691432505286533e-16
],
[
0,
0,
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] | [
56,
56,
56,
12,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004674029> | P-3m1 | Ba-Bi-Mg-O | 0 | null | null | -0 | 3,545.706379 | 108.507797 |
[
[
2.891723469762984,
5.506688753218622,
5.747468333466807
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[
1.3914127860253043,
2.745772800701648,
6.897238690347038
],
[
5.640440529224789,
1.5811033043439398,
3.5826187446394613
],
[
3.2468983747344966,
5.713853491987159,
2.3780724326031932
],
[
... | [
[
5.7122776096500125,
0,
0.15471958662253765
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[
0.22457941439267512,
5.733870433671105,
0.36011392518242613
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[
0,
0,
6.71235586
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] | [
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47,
47,
47,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2228501 | P1 | Ag-As-Mg-O | 0.075129 | 0 | null | 0.004503 | 1,803.552452 | 51.689236 |
[
[
2.6212407741788044,
1.4926736093592932,
2.9829777130967448
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[
5.242481548399333,
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3.00986035618813
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[
5.242481547698507,
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],
[
2.6212407748796305,
3.1402477160618463,
0.02688264300671805
],
... | [
[
5.242481547087736,
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0.05376528635661538
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[
2.621240775490401,
4.576109927416448,
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[
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] | [
12,
12,
47,
47,
33,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004581246> | C2/m | Ag-As-Mg-O | 0.091868 | null | null | -0.000025 | 1,548.531329 | 80.19883 |
[
[
1.6128903626484945,
2.2155598166809507,
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[
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[
3.1346011419325994,
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[
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],
[
3.1573212200971312,
-2.88581589096606... | [
[
1.4305311959197153,
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[
4.656311921216705,
0,
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[
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] | [
12,
47,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005056127> | I-4 | Ag-As-Mg-O | 0.034769 | null | null | 0 | 1,825.404106 | 52.557629 |
[
[
0,
0,
0
],
[
-4.152539056000218,
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[
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],
[
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],
[
-3.0817832039381083,
0,
-8.9... | [
[
-2.1415117041242193,
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],
[
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0,
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],
[
0,
0,
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]
] | [
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22,
22,
22,
22,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-2232213 | R-3m | Cu-Mg-S-Ti | 0.088656 | 0 | null | 0.000356 | 1,277.408177 | 61.634113 |
[
[
-2.6989377250000004,
1.558232422054786,
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],
[
-2.6989377250000004,
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[
-2.6989377250000004,
1.558232422054786,
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],
[
-2.6989377250000004,
-1.5582324220547865,
-0.51927715512710... | [
[
-2.6989377250000004,
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],
[
-2.6989377249999995,
4.674697266164359,
3.305245446019289e-16
],
[
0,
0,
-8.14137988
]
] | [
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
29,
29
] | [
1,
1,
1
] | alex<agm002344191> | P6_3/mmc | Al-Cu-Mg | 0.049768 | null | null | -0.000113 | 1,038.674139 | 70.265289 |
[
[
0,
0,
0
],
[
3.014854208380479,
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2.285199881920107e-16
],
[
1.5074271041902396,
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3.2627927050000003
],
[
3.4616400041754645,
1.2136378151647915,
0.9670579992204267
],
[
2.8731304971818545,
0.644234390513... | [
[
1.0606413083952542,
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2.2957347057795734
],
[
4.969067108365704,
0,
-2.2957347057795734
],
[
-1.0606413083952542,
4.854551260659166,
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]
] | [
12,
22,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004872060> | I-42m | Cu-Mg-S-Ti | 0.057115 | null | null | 0.000002 | 1,244.60406 | 64.606621 |
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