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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5.37173537,
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[
0,
0,
7.48455265
]
] | [
21,
21,
21,
21,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003209789> | Pnma | Cu-Sc | 0.086599 | null | null | 0.000307 | 2,283.896383 | 94.642868 |
[
[
4.2223375677764927e-10,
3.813896812767524,
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[
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[
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[
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[
3.3914085956924615e-10,
3.06334660300... | [
[
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[
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[
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0,
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] | [
66,
66,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-3513 | C2/m | Al-Dy-Si | 0 | 0 | null | -0 | 2,476.903131 | 80.650253 |
[
[
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0
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[
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[
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[
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[
-2.1075680600000006,
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-1.700168... | [
[
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[
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[
0,
0,
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] | [
66,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-7121 | P-3m1 | Al-Dy-Si | 0.024642 | 0 | null | 0.000018 | 2,251.677719 | 71.746643 |
[
[
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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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66,
66,
66,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002197625> | C2/m | Al-Dy-Si | 0.039554 | null | null | -0 | 2,672.168945 | 81.277153 |
[
[
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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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66,
66,
66,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002135384> | P4/mbm | Al-Dy-Si | 0 | null | null | -0.000097 | 2,672.168945 | 85.067451 |
[
[
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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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] | [
66,
66,
66,
66,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm003629081> | P2_1/m | Al-Dy-Si | 0 | null | null | 0.000482 | 2,795.735833 | 69.211021 |
[
[
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[
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[
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4.568356264725... | [
[
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[
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] | [
66,
66,
66,
13,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002328898> | P-62m | Al-Dy-Si | 0.034 | null | null | -0 | 2,571.139458 | 76.136559 |
[
[
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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,
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] | [
66,
66,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002135383> | P-3m1 | Al-Dy-Si | 0.037553 | null | null | 0.000173 | 2,389.15723 | 75.615341 |
[
[
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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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71,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002350762> | Immm | Cd-Lu-Pd | 0.069466 | null | null | 0.000001 | 4,344.956864 | 89.357468 |
[
[
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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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29,
29,
29
] | [
1,
1,
1
] | mp-973092 | I4/mmm | Cu-Sc | 0.04398 | 0 | 105.946429 | null | 2,072.458494 | 104.732452 |
[
[
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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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48,
46,
46
] | [
1,
1,
1
] | mp-866207 | Fm-3m | Cd-Lu-Pd | 0 | 0 | null | 0.000037 | 4,780.419737 | 106.115486 |
[
[
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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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[
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0,
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] | [
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48,
46,
46
] | [
1,
1,
1
] | alex<agm001218725> | P4/mmm | Cd-Lu-Pd | 0.055996 | null | null | 0.000098 | 4,780.419737 | 99.405907 |
[
[
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[
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[
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[
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] | [
[
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[
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3.50740892,
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[
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0,
6.14865962
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] | [
71,
48,
46,
46
] | [
1,
1,
1
] | alex<agm001125738> | P4/mmm | Cd-Lu-Pd | 0.032513 | null | null | 0.000013 | 4,780.419737 | 108.514877 |
[
[
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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,
0,
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] | [
71,
71,
48,
46
] | [
1,
1,
1
] | alex<agm001219209> | P4/mmm | Cd-Lu-Pd | 0.057451 | null | null | 0.000001 | 3,661.072148 | 70.726295 |
[
[
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[
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[
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[
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] | [
[
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[
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3.5163134,
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[
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0,
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] | [
71,
71,
48,
46
] | [
1,
1,
1
] | alex<agm001125739> | P4/mmm | Cd-Lu-Pd | 0.001124 | null | null | -0.000119 | 3,661.072148 | 67.60598 |
[
[
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[
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[
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[
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[
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[
1.71877266,
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] | [
[
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0,
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[
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3.43754532,
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[
0,
0,
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] | [
71,
71,
71,
48,
46,
46
] | [
1,
1,
1
] | alex<agm002306916> | P4/mmm | Cd-Lu-Pd | 0.010825 | null | null | -0.000002 | 4,088.736367 | 80.444412 |
[
[
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[
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[
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] | [
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[
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] | [
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48,
46
] | [
1,
1,
1
] | alex<agm001832186> | I4mm | Cd-Lu-Pd | 0.038065 | null | null | 0 | 3,910.360134 | 81.090752 |
[
[
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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,
71,
71,
48,
48,
48,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002234397> | P-62m | Cd-Lu-Pd | 0.009452 | null | null | 0.000001 | 3,910.360134 | 87.597855 |
[
[
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[
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[
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[
4.450515,
3.3064156493612686,
3.14903888000... | [
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[
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[
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] | [
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59,
22,
22,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | mp-1206304 | P6_3/mmc | Ge-Pr-Ti | 0 | 0 | null | 0.000092 | 2,280.455165 | 82.51387 |
[
[
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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
]
] | [
21,
29,
29,
29
] | [
1,
1,
1
] | mp-973100 | Fm-3m | Cu-Sc | 0.054025 | 0 | 104.647222 | -0.000001 | 2,072.458494 | 104.734001 |
[
[
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[
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[
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[
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2.076841,
6.22... | [
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[
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[
0,
0,
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] | [
59,
59,
22,
22,
32,
32
] | [
1,
1,
1
] | mp-21463 | P4/nmm | Ge-Pr-Ti | 0.0047 | 0 | null | 0.01168 | 2,491.891388 | 73.407242 |
[
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[
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[
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[
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1.685711231406411... | [
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[
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[
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] | [
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40,
40,
40,
31,
31,
82,
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82,
82,
82
] | [
1,
1,
1
] | mp-1189448 | P6_3/mcm | Ga-Pb-Zr | 0 | 0 | null | 0.000076 | 2,124.084334 | 95.813965 |
[
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[
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[
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[
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] | [
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19,
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47,
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47,
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52,
52,
52
] | [
1,
1,
1
] | mp-1205342 | C2/m | Ag-K-Te | 0 | 0.2536 | null | null | 3,212.534202 | 25.230005 |
[
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[
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[
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52
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1,
1,
1
] | alex<agm003209844> | C2/m | Ag-K-Te | 0.059725 | null | null | 0.000038 | 3,212.534202 | 32.35574 |
[
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[
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1,
1,
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] | alex<agm002217621> | R-3c | Ag-K-Te | 0.008963 | null | null | -0 | 4,675.668801 | 12.084612 |
[
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] | [
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1,
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[
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[
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1,
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[
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[
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2.8... | [
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1,
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[
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[
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1,
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] | alex<agm003562101> | Immm | Ag-K-Te | 0.040055 | null | null | -0.000008 | 4,753.499407 | 15.062548 |
[
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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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1,
1,
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] | alex<agm005401193> | Pm-3n | Ag-K-Te | 0.074658 | null | null | -0 | 3,501.360223 | 30.946688 |
[
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[
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1,
1,
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] | alex<agm003548889> | R-3 | Ag-K-Te | 0.082396 | null | null | 0.003303 | 3,501.360223 | 28.561272 |
[
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47,
52,
52,
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1,
1,
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] | alex<agm003388380> | P2_1/m | Ag-K-Te | 0.017042 | null | null | 0.000155 | 3,595.870477 | 28.985422 |
[
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[
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[
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1.614483942175677... | [
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] | [
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52
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1,
1,
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] | alex<agm002927312> | I4/mmm | Ag-K-Te | 0.024296 | null | null | -0.000352 | 3,595.870477 | 23.999287 |
[
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[
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19,
19,
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47,
47,
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52
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1,
1,
1
] | alex<agm003391409> | C2/m | Ag-K-Te | 0.065406 | null | null | -0.000027 | 4,452.00025 | 16.484121 |
[
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[
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29,
29,
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29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002314538> | R-3m | Cu-Sc | 0.029775 | null | null | 0.000433 | 2,072.458494 | 111.123383 |
[
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[
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1,
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] | alex<agm003378371> | Immm | Ag-K-Te | 0.062283 | null | null | 0.000006 | 3,728.913939 | 25.961836 |
[
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[
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4.52225... | [
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] | [
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] | [
1,
1,
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] | mp-1205971 | P-3m1 | F-K-Sn | 0 | 5.1508 | null | -0.000003 | 2,971.84306 | 15.551915 |
[
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[
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8.8... | [
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] | [
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1,
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] | mp-1205960 | Fm-3m | F-K-Sn | 0.030475 | 5.3443 | null | null | 2,971.84306 | 16.924213 |
[
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[
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2.17962482013252,... | [
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9,
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] | alex<agm005218421> | C2/m | F-K-Sn | 0.006183 | null | null | -0 | 2,163.78321 | 28.494156 |
[
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[
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] | [
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50,
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] | alex<agm002147725> | P1 | F-K-Sn | 0.056267 | null | null | -0 | 2,592.772229 | 28.157749 |
[
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],
[
0.619218591887721,
1.4990115375,
5.055023148361054
],
[
3.5236304509416585,... | [
[
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0,
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],
[
-3.671519362568655e-16,
5.99604615,
3.671519362568655e-16
],
[
0,
0,
8.06817772
]
] | [
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19,
50,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002209675> | P2_1/m | F-K-Sn | 0.000924 | null | null | -0 | 2,592.772229 | 23.652773 |
[
[
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[
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[
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[
-2.718738858284382,
-1.9611578075256735,
-4.47553717289610... | [
[
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[
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] | [
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19,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002147723> | R-3 | F-K-Sn | 0.012081 | null | null | 0 | 2,592.772229 | 26.985453 |
[
[
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[
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[
4.141391266348333,
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... | [
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[
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[
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19,
50,
9,
9,
9,
9
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1,
1,
1
] | alex<agm003463004> | C2/m | F-K-Sn | 0.090095 | null | null | -0.000008 | 3,176.772676 | 36.063339 |
[
[
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[
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[
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[
4.905124027751653,
-1.3153605334693044,
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... | [
[
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[
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0,
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60,
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60,
60,
60,
28,
28,
28,
28,
28,
28,
51
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1,
1
] | alex<agm003694265> | Im-3 | Nd-Ni-Sb | 0.021335 | null | null | 0.001962 | 2,861.011063 | 45.832729 |
[
[
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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
] | [
1,
1,
1
] | alex<agm003164106> | P4/mmm | Cu-Sc | 0.081079 | null | null | 0.000001 | 2,072.458494 | 99.876709 |
[
[
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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,
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5,
5,
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76,
76,
76
] | [
1,
1,
1
] | mp-1189270 | Pnma | B-Lu-Os | 0 | 0 | null | null | 5,989.195722 | 218.851074 |
[
[
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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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[
1.5156955,
-2.39010269179726... | [
[
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[
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],
[
2.9270316111429933e-16,
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2.759852864999999
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] | [
71,
5,
5,
76,
76,
76
] | [
1,
1,
1
] | mp-2880 | P6/mmm | B-Lu-Os | 0.079444 | 0 | null | 0.00004 | 7,531.70711 | 250.416962 |
[
[
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[
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[
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[
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[
0.41120... | [
[
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[
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0,
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],
[
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] | [
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71,
5,
5,
5,
5,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002199458> | Fddd | B-Lu-Os | 0.053853 | null | null | 0.000002 | 7,014.703604 | 186.160675 |
[
[
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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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[
-3.1163516344116413,... | [
[
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0,
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[
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[
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0,
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] | [
71,
71,
5,
5,
5,
5,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm002254830> | Fmmm | B-Lu-Os | 0.095445 | null | null | 0.00017 | 7,309.784814 | 226.455597 |
[
[
1.1697464110228437,
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[
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[
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[
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5.255567712534432,
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],
[
... | [
[
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0,
4.1318254261454623e-16
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[
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[
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] | [
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66,
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66,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | mp-1189145 | P2_1/c | Dy-Mo-Si | 0 | 0 | null | 0.000013 | 3,647.857996 | 151.114456 |
[
[
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[
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[
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[
0.9323242547439295,
-2.5070659071095256,
-0.059857037854663... | [
[
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[
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0,
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[
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] | [
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65,
65,
65,
45,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1189645 | R-3 | Br-Rh-Tb | 0.009972 | 0.159 | null | null | 5,007.736319 | 7.573569 |
[
[
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[
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[
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[
-2.831180497661759,
-1.7056176431089525,
-5.1125017031894... | [
[
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[
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0,
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[
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0,
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] | [
65,
65,
45,
35
] | [
1,
1,
1
] | alex<agm005105132> | R3m | Br-Rh-Tb | 0.031432 | null | null | -0 | 4,713.613684 | 44.292465 |
[
[
1.4040647957315564,
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[
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[
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[
0.30917876433912167,
-6.556249644447923,
-8.22427813490290... | [
[
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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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65,
65,
65,
45,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003655762> | C2/m | Br-Rh-Tb | 0.022622 | null | null | -0 | 4,876.966127 | 11.938816 |
[
[
0,
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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],
[
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],
[
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0,
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] | [
65,
65,
45,
45,
35,
35
] | [
1,
1,
1
] | alex<agm002385544> | P-3m1 | Br-Rh-Tb | 0.061647 | null | null | 0 | 5,464.032085 | 37.987358 |
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