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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81
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1,
1
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[
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[
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[
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[
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1,
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81
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[
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2.789671905,
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],
[
2.789671905,
0,
1.7081813845647745e-16
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[
-1.7081813845647745e-16,
2.7... | [
[
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0,
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[
-3.416362769129549e-16,
5.57934381,
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[
0,
0,
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] | [
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67,
67,
67,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003562747> | Pm-3m | Ho-Pr-S | 0.05003 | null | null | -0.000005 | 2,747.433779 | 58.370384 |
[
[
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[
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[
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[
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[
0.99... | [
[
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0,
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[
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[
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0,
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] | [
59,
59,
67,
67,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003710145> | P2_1/m | Ho-Pr-S | 0.0232 | null | null | 0.000086 | 2,597.530016 | 54.512825 |
[
[
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[
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[
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[
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-3.210558233169103
... | [
[
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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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59,
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59,
59,
59,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003572389> | R-3 | Ho-Pr-S | 0.017898 | null | null | 0 | 2,582.055656 | 66.139778 |
[
[
-2.70935697,
0,
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[
-4.064035455,
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[
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[
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0,
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[
0,
0,
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],
[
-2.70935697,
1.564... | [
[
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[
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],
[
0,
0,
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]
] | [
3,
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | alex<agm003257973> | P6/mmm | Li-Mg | 0.091588 | null | null | 0.000001 | 1,152.686733 | 41.46413 |
[
[
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0,
2.0132673011791162
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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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[
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] | [
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59,
59,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003384655> | C2/m | Ho-Pr-S | 0.028671 | null | null | -0.000174 | 2,697.680066 | 44.452385 |
[
[
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[
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[
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],
[
-2.86898817656068e-16,
4.68541326129,
0.3732382252200003
],
[
1.546665,
... | [
[
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0,
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[
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4.65287100119149e-16
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[
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] | [
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76,
76,
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74,
74,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | mp-1188234 | Pnnm | B-Os-W | 0.029626 | 0 | null | -0.000005 | 5,789.776923 | 341.327423 |
[
[
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[
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[
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[
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2.1406272171494503,
0.651456587... | [
[
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0,
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[
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[
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]
] | [
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5,
5,
5,
76,
76,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm002959415> | P4/mbm | B-Os-W | 0.086212 | null | null | 0.000208 | 5,789.776923 | 378.422699 |
[
[
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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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[
-1.464873235,
0.845744956555928,
-3.... | [
[
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[
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[
0,
0,
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]
] | [
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5,
5,
5,
76,
74
] | [
1,
1,
1
] | mp-1228631 | P-6m2 | B-Os-W | 0 | 0 | null | -0.000028 | 6,249.713645 | 295.143311 |
[
[
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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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5,
76,
76,
74,
74
] | [
1,
1,
1
] | alex<agm002027457> | C2/m | B-Os-W | 0.046019 | null | null | 0.000019 | 6,607.826835 | 338.353607 |
[
[
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[
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[
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[
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-0.89462610123... | [
[
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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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5,
76,
76,
74,
74
] | [
1,
1,
1
] | alex<agm003604942> | C2/m | B-Os-W | 0.073805 | null | null | -0 | 6,607.826835 | 346.376312 |
[
[
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[
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[
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[
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[
-9.8... | [
[
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[
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[
0,
0,
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] | [
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5,
76,
76,
74,
74
] | [
1,
1,
1
] | alex<agm002027501> | Cmmm | B-Os-W | 0.069575 | null | null | 0 | 6,607.826835 | 312.664673 |
[
[
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[
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[
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[
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[
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[
-2.22... | [
[
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0,
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[
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5.40279,
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[
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] | [
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68,
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5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-1189046 | P4_2/nmc | B-Er-Ir | 0.014844 | 0 | null | 0.000021 | 7,761.808038 | 228.901917 |
[
[
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0
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[
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[
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2.731737155
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[
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2.731737155
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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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] | [
68,
5,
5,
77,
77,
77
] | [
1,
1,
1
] | mp-5197 | P6/mmm | B-Er-Ir | 0 | 0 | null | -0.00001 | 7,588.541041 | 237.51741 |
[
[
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0,
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[
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1.0567465238326816,
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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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] | [
68,
5,
77
] | [
1,
1,
1
] | alex<agm001264678> | P-6m2 | B-Er-Ir | 0.083773 | null | null | -0.000116 | 6,182.500601 | 153.051926 |
[
[
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[
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[
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[
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[
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1.0537551046564326,
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],
[
... | [
[
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[
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3.1612653139692966,
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[
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0,
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] | [
68,
68,
5,
5,
77,
77
] | [
1,
1,
1
] | alex<agm001024387> | P6_3/mmc | B-Er-Ir | 0.042716 | null | null | 0.000225 | 6,182.500601 | 153.958084 |
[
[
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[
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[
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[
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1.9090224610643043,
... | [
[
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[
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0,
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[
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] | [
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68,
5,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002136973> | Fddd | B-Er-Ir | 0 | null | null | -0.000001 | 7,081.789767 | 174.246552 |
[
[
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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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2.329872075556609,... | [
[
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[
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[
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0,
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]
] | [
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68,
68,
5,
5,
5,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002200393> | P6_222 | B-Er-Ir | 0.075331 | null | null | -0 | 7,179.458813 | 169.678711 |
[
[
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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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[
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0,
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] | [
68,
5,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002137659> | Pm-3m | B-Er-Ir | 0.022592 | null | null | 0.000002 | 7,668.59409 | 239.375549 |
[
[
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[
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[
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[
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8.351424477918348,
-1.5... | [
[
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[
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[
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0
]
] | [
68,
68,
5,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002255239> | Fm-3m | B-Er-Ir | 0 | null | null | 0.000006 | 7,709.486858 | 226.208969 |
[
[
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[
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[
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[
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],
[
-3.7695190277905875,
-1.3866085001... | [
[
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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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5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm003684582> | R-3m | B-Er-Ir | 0.05238 | null | null | -0.00006 | 8,523.293073 | 252.54982 |
[
[
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0,
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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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... | [
[
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0,
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[
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[
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0,
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] | [
68,
68,
5,
5,
5,
5,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002199914> | Fmmm | B-Er-Ir | 0 | null | null | 0.000035 | 7,371.542305 | 219.140213 |
[
[
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[
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[
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[
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1,
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] | alex<agm003709946> | P2_1/m | Pr-S-Y | 0.024016 | null | null | 0.000053 | 2,344.000003 | 60.170658 |
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1,
1
] | alex<agm003450238> | Cmcm | Pr-S-Y | 0.001071 | null | null | -0 | 2,298.504696 | 61.026592 |
[
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39,
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1,
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39,
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16
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[
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1,
1,
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] | alex<agm003446653> | Cmcm | Pr-S-Y | 0.068081 | null | null | 0.000174 | 2,471.120683 | 55.878403 |
[
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1,
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[
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39,
16,
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16
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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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79
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1,
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79
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[
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[
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79
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] | alex<agm001230588> | P4/mmm | Ag-Au-Y | 0.016551 | null | null | 0.000035 | 1,678.852993 | 72.93512 |
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] | alex<agm003755581> | P6/mmm | Ag-Au-Y | 0.073734 | null | null | 0 | 1,188.288693 | 97.045456 |
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39,
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39,
47,
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79,
79,
79
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1,
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] | alex<agm003639983> | P4/mmm | Ag-Au-Y | 0.009878 | null | null | 0.000001 | 1,562.869878 | 76.94574 |
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[
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0,
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[
-0.5061991562664954,
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]
] | [
39,
47,
79
] | [
1,
1,
1
] | alex<agm001847023> | I4mm | Ag-Au-Y | 0.000261 | null | null | 0 | 1,470.859828 | 77.885391 |
[
[
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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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[
2.5156625070451614e-16,
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] | [
39,
47,
79
] | [
1,
1,
1
] | alex<agm003158387> | P-6m2 | Ag-Au-Y | 0.086989 | null | null | -0.000001 | 1,470.859828 | 87.19722 |
[
[
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[
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[
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[
-1.3174... | [
[
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0,
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[
-2.6447956752496298,
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[
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0,
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] | [
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39,
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47,
79,
79
] | [
1,
1,
1
] | alex<agm001019189> | Cmcm | Ag-Au-Y | 0 | null | null | 0.000052 | 1,470.859828 | 83.481949 |
[
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[
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[
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[
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[
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] | [
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47,
47,
79
] | [
1,
1,
1
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[
[
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[
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] | [
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47,
47,
79
] | [
1,
1,
1
] | alex<agm003166463> | F-43m | Ag-Au-Y | 0.042092 | null | null | -0.000008 | 1,455.621814 | 75.065125 |
[
[
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[
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... | [
[
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[
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[
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] | [
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39,
47,
47,
47,
47,
79,
79
] | [
1,
1,
1
] | alex<agm003631186> | C2/c | Ag-Au-Y | 0.065155 | null | null | -0.000106 | 1,455.621814 | 69.684746 |
[
[
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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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39,
47,
47,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003723208> | P2_1/m | Ag-Au-Y | 0.050238 | null | null | -0.000051 | 1,235.372371 | 94.709213 |
[
[
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[
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[
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[
2.... | [
[
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0,
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[
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[
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0,
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] | [
39,
39,
47,
47,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003635222> | Pmmn | Ag-Au-Y | 0.028692 | null | null | -0 | 1,313.855399 | 86.324867 |
[
[
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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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]
] | [
39,
47,
79,
79
] | [
1,
1,
1
] | alex<agm003166467> | P4/mmm | Ag-Au-Y | 0.089157 | null | null | -0 | 1,313.855399 | 87.059845 |
[
[
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[
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[
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[
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[
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] | [
3,
3,
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3,
3,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | alex<agm003292930> | C2/m | Li-Mg | 0.098832 | null | null | -0.00012 | 1,444.347954 | 25.666948 |
[
[
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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
]
] | [
39,
47,
79,
79
] | [
1,
1,
1
] | alex<agm002192545> | Fm-3m | Ag-Au-Y | 0.043861 | null | null | -0.000006 | 1,313.855399 | 88.624954 |
[
[
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[
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[
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[
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[
1.8218763449999997,
1.... | [
[
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0,
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[
-2.231155034346529e-16,
3.64375269,
2.231155034346529e-16
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[
0,
0,
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] | [
39,
39,
39,
39,
39,
47,
47,
47,
47,
79
] | [
1,
1,
1
] | alex<agm003639982> | P4/mmm | Ag-Au-Y | 0 | null | null | 0 | 1,823.729515 | 60.399242 |
[
[
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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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4.68452497,
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[
0,
0,
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] | [
39,
39,
39,
39,
47,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003553402> | Pmm2 | Ag-Au-Y | 0.010395 | null | null | 0.000072 | 1,580.566926 | 75.423264 |
[
[
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[
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[
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[
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[
0,
0,... | [
[
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0,
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],
[
-4.797985290973564e-16,
7.83570462,
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[
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0,
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]
] | [
39,
39,
39,
39,
47,
47,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003027001> | P4/mbm | Ag-Au-Y | 0.025317 | null | null | 0.000036 | 1,482.106701 | 76.114143 |
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