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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46,
46,
46,
46
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1,
1,
1
] | alex<agm003068845> | P2_1/c | H-Pd-Sr | 0.080406 | null | null | 0 | 5,742.218099 | 46.459007 |
[
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1
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[
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[
2.5249... | [
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46,
46
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1,
1,
1
] | alex<agm003068839> | P2_1/m | H-Pd-Sr | 0.092459 | null | null | 0 | 5,742.218099 | 55.5891 |
[
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[
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[
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46,
46,
46,
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46,
46
] | [
1,
1,
1
] | alex<agm003700649> | R-3 | H-Pd-Sr | 0.070027 | null | null | -0 | 7,396.672818 | 103.363251 |
[
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[
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[
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... | [
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46
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1,
1,
1
] | alex<agm003745135> | Immm | H-Pd-Sr | 0.059853 | null | null | 0 | 5,742.218099 | 37.411312 |
[
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[
2.... | [
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46,
46
] | [
1,
1,
1
] | alex<agm002216032> | Cmcm | H-Pd-Sr | 0.056113 | null | null | -0 | 5,742.218099 | 59.786808 |
[
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[
2.67760984925617... | [
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[
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1,
1,
1,
1,
46,
46
] | [
1,
1,
1
] | alex<agm003447631> | P2_1/m | H-Pd-Sr | 0.099389 | null | null | -0 | 4,889.15714 | 33.833298 |
[
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[
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[
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1.971187224... | [
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[
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46,
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46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003654151> | Pmmn | H-Pd-Sr | 0.066073 | null | null | 0 | 7,293.067837 | 107.585327 |
[
[
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[
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[
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46
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1,
1,
1
] | alex<agm002837242> | Fd-3m | H-Pd-Sr | 0.012744 | null | null | 0 | 6,541.902416 | 65.566353 |
[
[
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[
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[
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83,
78
] | [
1,
1,
1
] | mp-1206679 | F-43m | Bi-Pt-Y | 0 | 0 | null | 0 | 6,613.587757 | 90.580124 |
[
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[
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[
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... | [
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[
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39,
39,
39,
39,
39,
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83,
83,
78,
78,
78,
78
] | [
1,
1,
1
] | mp-1207770 | I4/mcm | Bi-Pt-Y | 0 | 0 | null | 0 | 5,710.754896 | 73.063141 |
[
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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,
39,
39,
83,
83,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003027451> | P4/mbm | Bi-Pt-Y | 0.068115 | null | null | 0 | 6,778.625595 | 93.42868 |
[
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[
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[
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[
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3.5816023603926275... | [
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[
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] | [
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83,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-2019999 | P4_2/mnm | Bi-O | 0.020985 | null | null | -0 | 5,269.673897 | 80.620033 |
[
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[
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6.1414528... | [
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] | [
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83,
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78,
78
] | [
1,
1,
1
] | alex<agm001187425> | F-43m | Bi-Pt-Y | 0.092689 | null | null | -0 | 7,963.196094 | 168.448593 |
[
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[
1.5132913425... | [
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[
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] | [
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57,
57,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm003108885> | P6_3/mmc | La-N-Sn | 0.043784 | null | null | -0.001124 | 2,709.629605 | 57.624603 |
[
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[
3.221936... | [
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[
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] | [
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57,
57,
57,
50,
50,
7
] | [
1,
1,
1
] | alex<agm001077630> | I4/mmm | La-N-Sn | 0.042725 | null | null | 0.000213 | 2,613.601251 | 54.353687 |
[
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[
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[
1... | [
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[
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] | [
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57,
57,
57,
57,
57,
50,
50,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm003447122> | P2_1/m | La-N-Sn | 0.042128 | null | null | 0.00306 | 2,613.601251 | 37.255009 |
[
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[
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[
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] | [
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57,
50,
7
] | [
1,
1,
1
] | alex<agm001941350> | R-3m | La-N-Sn | 0.085867 | null | null | 0.000059 | 2,577.544508 | 63.987076 |
[
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[
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-15.4015015394703... | [
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] | [
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57,
57,
57,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm002292081> | P6_3/mmc | La-N-Sn | 0.093296 | null | null | 0.000025 | 2,577.544508 | 59.029282 |
[
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[
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... | [
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] | [
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57,
57,
57,
57,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm003317410> | P4/mmm | La-N-Sn | 0.03815 | null | null | 0.000003 | 2,653.143355 | 53.795639 |
[
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... | [
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8
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1,
1,
1
] | mp-755137 | C2/c | Bi-O | 0.024489 | 0 | null | 0.000004 | 5,269.673897 | 71.434357 |
[
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[
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50,
50,
50,
7,
7
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1,
1,
1
] | alex<agm002292439> | P2/m | La-N-Sn | 0.026734 | null | null | 0.000147 | 2,652.496842 | 53.563225 |
[
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[
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[
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[
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] | [
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29,
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1,
1,
1
] | mp-1206626 | P-3m1 | Cu-Ho-Te | 0.092433 | 0.3896 | null | null | 3,839.516047 | 54.935993 |
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[
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29,
29,
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1,
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] | alex<agm002267794> | P-42_1m | Cu-Ho-Te | 0.097482 | null | null | 0 | 3,839.516047 | 39.233414 |
[
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29,
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] | [
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1,
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] | alex<agm002147028> | P2/m | Cu-Ho-Te | 0.016986 | null | null | -0.000007 | 3,839.516047 | 45.007244 |
[
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52,
52
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1,
1,
1
] | mp-1224142 | R-3 | Cu-Ho-Te | 0.037332 | 0.7792 | null | 0.00004 | 3,620.091653 | 37.82991 |
[
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52,
52
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1,
1,
1
] | alex<agm002145974> | C2/m | Cu-Ho-Te | 0.028888 | null | null | 0 | 3,819.734344 | 28.002987 |
[
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[
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1,
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] | alex<agm003410831> | P2_1/m | Cu-Ho-Te | 0.038145 | null | null | 0.000138 | 3,819.734344 | 20.045301 |
[
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[
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] | [
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67,
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52
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1,
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] | alex<agm001944067> | R-3m | Cu-Ho-Te | 0.088722 | null | null | 0.000524 | 3,345.690535 | 62.671665 |
[
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[
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] | [
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52
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1,
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] | alex<agm005112204> | R3m | Cu-Ho-Te | 0.090751 | null | null | 0.000642 | 3,345.690535 | 39.322365 |
[
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1,
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] | alex<agm003200856> | I4_1/amd | Bi-O | 0.025075 | null | null | 0.000097 | 5,269.673897 | 68.739769 |
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[
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0.08760658541021633... | [
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67,
67,
67,
29,
29,
29,
29,
52,
52
] | [
1,
1,
1
] | alex<agm003477668> | I4/mcm | Cu-Ho-Te | 0 | null | null | -0.000012 | 3,124.39705 | 54.839058 |
[
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2.594312889365353... | [
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29,
29,
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29,
52,
52
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1,
1,
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] | alex<agm003458763> | I-42d | Cu-Ho-Te | 0.089956 | null | null | 0.000014 | 3,128.797482 | 62.846012 |
[
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[
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[
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] | [
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67,
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67,
67,
67,
29,
52,
52
] | [
1,
1,
1
] | alex<agm002209007> | P-62m | Cu-Ho-Te | 0.004561 | null | null | 0.004533 | 3,373.39201 | 53.808907 |
[
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[
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7.0063300221124... | [
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] | [
1,
1,
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] | alex<agm003452884> | Cmcm | N-Si-Zr | 0.049632 | null | null | 0.000234 | 2,353.524473 | 155.736252 |
[
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] | [
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7,
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1,
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] | alex<agm002292059> | Cmcm | N-Si-Zr | 0 | null | null | -0.000072 | 2,364.536733 | 133.041962 |
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[
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] | [
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33,
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78
] | [
1,
1,
1
] | mp-1206558 | Cmcm | As-Cs-Pt | 0 | 0.9559 | null | -0.000001 | 6,499.516893 | 22.698988 |
[
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[
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-3.03613985157988... | [
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] | [
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78,
78
] | [
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1,
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] | alex<agm002253223> | R-3m | As-Cs-Pt | 0.046572 | null | null | 0.002804 | 7,335.843503 | 41.798805 |
[
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[
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] | [
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33,
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78
] | [
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] | alex<agm003460495> | R-3m | As-Cs-Pt | 0 | null | null | 0.006134 | 6,348.039867 | 10.422133 |
[
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[
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33,
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78,
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78,
78,
78
] | [
1,
1,
1
] | alex<agm003548028> | R-3 | As-Cs-Pt | 0.090911 | null | null | 0 | 7,447.36387 | 66.997223 |
[
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[
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[
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3.0374762004425664,
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[
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] | [
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33,
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78
] | [
1,
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] | alex<agm002253450> | Amm2 | As-Cs-Pt | 0.016083 | null | null | 0.000419 | 6,849.016775 | 17.407894 |
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[
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78
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1,
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[
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78
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1,
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[
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] | [
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33,
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78
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[
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[... | [
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78
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1,
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1,
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[
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[
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78
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[
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78
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1,
1,
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] | alex<agm003484375> | R-3m | As-Cs-Pt | 0.081846 | null | null | 0.000007 | 6,267.05594 | 12.83757 |
[
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33,
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78,
78
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1,
1,
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] | alex<agm003609674> | P2_1/c | As-Cs-Pt | 0 | null | null | 0.000049 | 7,129.076003 | 24.82412 |
[
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[
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] | [
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32,
32
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1,
1,
1
] | mp-1206580 | Cmcm | Gd-Ge-Sn | 0 | 0 | null | 0.095089 | 2,339.148021 | 64.299454 |
[
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[
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-4.44... | [
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] | [
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3,
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20,
12,
12
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1,
1,
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] | alex<agm003611155> | Imma | Ca-Li-Mg | 0.004987 | null | null | -0.000001 | 1,421.985587 | 26.118813 |
[
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[
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[
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46,
46
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1,
1,
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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62,
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12,
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14,
14
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1,
1,
1
] | mp-1208848 | P4/mbm | Mg-Si-Sm | 0 | 0 | null | -0.000001 | 2,624.779641 | 59.636902 |
[
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... | [
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1,
1,
1
] | mp-1207537 | Pnma | Ga-O-Yb | 0.083403 | 0 | null | null | 2,383.04423 | 153.372467 |
[
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] | [
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45
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1,
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] | alex<agm003269235> | I4mm | In-Li-Rh | 0.046341 | null | null | -0 | 4,816.213509 | 81.731331 |
[
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] | [
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49,
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1,
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] | alex<agm003159641> | P3m1 | In-Li-Rh | 0.05486 | null | null | -0.000001 | 4,816.213509 | 85.417564 |
[
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[
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[
2.289689894293... | [
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[
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[
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] | [
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3,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm001046218> | Cmcm | In-Li-Rh | 0.026744 | null | null | 0.000002 | 4,816.213509 | 77.576813 |
[
[
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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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49,
49,
45
] | [
1,
1,
1
] | mp-13396 | Fm-3m | In-Li-Rh | 0 | 0 | null | null | 3,863.728469 | 84.650322 |
[
[
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[
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[
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[
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[
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] | [
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49,
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45
] | [
1,
1,
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] | alex<agm003174922> | Pmmm | In-Li-Rh | 0.058442 | null | null | -0 | 3,863.728469 | 72.132507 |
[
[
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[
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[
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[
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[
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] | [
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49,
49,
45
] | [
1,
1,
1
] | alex<agm003174933> | P4/mmm | In-Li-Rh | 0.084177 | null | null | 0.000042 | 3,863.728469 | 81.421043 |
[
[
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[
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[
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] | [
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[
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] | [
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46,
46
] | [
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1,
1
] | alex<agm002166845> | I4/mmm | Nb-Pd | 0.055306 | null | null | -0.000036 | 8,243.093979 | 185.703079 |
[
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[
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] | [
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[
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] | [
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49,
49,
45
] | [
1,
1,
1
] | alex<agm003174944> | I-4m2 | In-Li-Rh | 0.0961 | null | null | -0 | 3,863.728469 | 75.968719 |
[
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[
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[
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] | [
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[
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] | [
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45
] | [
1,
1,
1
] | mp-31442 | F-43m | In-Li-Rh | 0 | 0 | null | null | 4,797.746168 | 65.145721 |
[
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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,
49,
45
] | [
1,
1,
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] | alex<agm003187906> | P4/mmm | In-Li-Rh | 0.059544 | null | null | 0.000062 | 4,797.746168 | 60.70956 |
[
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[
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0,
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[
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3.529274259284706,
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]
] | [
3,
3,
49,
45
] | [
1,
1,
1
] | alex<agm003188035> | I4/mmm | In-Li-Rh | 0.061237 | null | null | 0.000012 | 4,797.746168 | 65.278564 |
[
[
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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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[
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0,
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] | [
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3,
49,
45
] | [
1,
1,
1
] | alex<agm003188164> | Immm | In-Li-Rh | 0.040233 | null | null | 0.000027 | 4,797.746168 | 59.712463 |
[
[
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0
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[
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[
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2.19736102,
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[
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0,
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] | [
[
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[
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4.39472204,
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[
0,
0,
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]
] | [
3,
3,
49,
45
] | [
1,
1,
1
] | alex<agm003187785> | Pmmm | In-Li-Rh | 0.057513 | null | null | 0.00009 | 4,797.746168 | 64.101067 |
[
[
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[
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[
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[
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8.122240882460016,
6.661338147750939e-16
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] | [
[
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[
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[
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3.609884836648896,
0
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] | [
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49,
45,
45
] | [
1,
1,
1
] | mp-862775 | Fm-3m | In-Li-Rh | 0.003026 | 0 | null | -0.000076 | 5,816.394053 | 125.765129 |
[
[
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[
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[
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[
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] | [
[
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[
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3.14947221,
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[
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0,
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] | [
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49,
45,
45
] | [
1,
1,
1
] | alex<agm003180031> | P4/mmm | In-Li-Rh | 0.068778 | null | null | -0 | 5,816.394053 | 116.583679 |
[
[
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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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[
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0,
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] | [
3,
49,
45,
45
] | [
1,
1,
1
] | alex<agm003180026> | C2/m | In-Li-Rh | 0.082792 | null | null | -0 | 5,816.394053 | 124.000687 |
[
[
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2.390786865
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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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3.55232904640079,
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] | [
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49,
45,
45
] | [
1,
1,
1
] | alex<agm003180032> | I-4m2 | In-Li-Rh | 0.083115 | null | null | -0.000006 | 5,816.394053 | 129.514236 |
[
[
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0
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[
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[
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2.45720617
],
[
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0.8865252285939401,
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] | [
[
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[
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[
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] | [
41,
46,
46,
46
] | [
1,
1,
1
] | mp-1135 | I4/mmm | Nb-Pd | 0.002564 | 0 | 200.077215 | -0.000029 | 8,180.327915 | 197.655716 |
[
[
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[
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2.03354634,
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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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0,
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[
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[
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0,
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] | [
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49,
45,
45
] | [
1,
1,
1
] | alex<agm003180027> | P2/m | In-Li-Rh | 0.084423 | null | null | 0.000001 | 5,816.394053 | 111.209618 |
[
[
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[
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[
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[
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6.514964524370413
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[
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1.158054275... | [
[
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0,
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[
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[
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] | [
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3,
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49,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002991314> | P4/mbm | In-Li-Rh | 0.060942 | null | null | 0 | 4,825.881805 | 94.420448 |
[
[
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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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] | [
3,
3,
3,
3,
49,
49,
49,
45
] | [
1,
1,
1
] | alex<agm003551975> | Immm | In-Li-Rh | 0.050766 | null | null | -0.000006 | 3,428.078805 | 46.561226 |
[
[
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[
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[
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[
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[
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[
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[
1.60366035,
1.60366035,
4.6... | [
[
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0,
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[
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3.2073207,
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[
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] | [
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49,
49,
49,
49,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003646695> | P4/mmm | In-Li-Rh | 0.006298 | null | null | 0.000001 | 5,163.359931 | 129.619949 |
[
[
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[
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[
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[
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[
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0.079054486486... | [
[
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0,
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[
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[
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] | [
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3,
3,
3,
3,
3,
3,
49,
49,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003466642> | Pbam | In-Li-Rh | 0.060535 | null | null | 0.000064 | 5,690.097204 | 53.721283 |
[
[
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[
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[
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[
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[
3.835911883070106,
1.1113825958307293... | [
[
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[
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] | [
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3,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | alex<agm002158767> | I4/mcm | In-Li-Rh | 0.017397 | null | null | -0 | 3,111.724887 | 56.011791 |
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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] | [
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3,
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49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | alex<agm003646693> | P4/mmm | In-Li-Rh | 0.029454 | null | null | 0.000023 | 2,962.759353 | 45.164623 |
[
[
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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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3,
3,
3,
3,
49,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | alex<agm003698158> | R-3 | In-Li-Rh | 0.084369 | null | null | -0.000065 | 2,872.841233 | 37.847378 |
[
[
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[
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[
1... | [
[
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[
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[
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] | [
41,
41,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002225744> | P6_3/mmc | Nb-Pd | 0.023961 | null | null | 0.000005 | 8,180.327915 | 192.370895 |
[
[
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[
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[
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0.30226986836... | [
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[
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[
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] | [
3,
3,
3,
3,
3,
3,
49,
45
] | [
1,
1,
1
] | alex<agm003772171> | Amm2 | In-Li-Rh | 0.028119 | null | null | 0.000005 | 4,733.760909 | 29.595797 |
[
[
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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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[
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[
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] | [
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58,
58,
50,
7
] | [
1,
1,
1
] | mp-1206922 | Pm-3m | Ce-N-Sn | 0 | 0 | null | 0.015448 | 2,712.192895 | 93.70842 |
[
[
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[
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[
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[
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[
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[
2.01256304,
2.0... | [
[
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[
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4.02512608,
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[
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0,
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]
] | [
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58,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm001025234> | P4/nmm | Ce-N-Sn | 0 | null | null | -0 | 2,313.868352 | 71.630676 |
[
[
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[
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[
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[
0.150801800835218... | [
[
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[
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[
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0,
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]
] | [
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58,
58,
58,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm002292065> | Cmcm | Ce-N-Sn | 0.091632 | null | null | 0.000297 | 2,580.607591 | 78.824097 |
[
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[
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[
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[
-1.7719047350000001,
-1.0230096757306228,
-15.12808042221... | [
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[
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[
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] | [
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58,
58,
58,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm002292066> | P6_3/mmc | Ce-N-Sn | 0.084036 | null | null | 0.014824 | 2,580.607591 | 88.29364 |
[
[
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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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7
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1,
1
] | alex<agm001941359> | R-3m | Ce-N-Sn | 0.077575 | null | null | 0.01184 | 2,580.607591 | 90.156654 |
[
[
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0,
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[
3.088358... | [
[
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0,
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58,
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58,
50,
50,
7
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1,
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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[
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1,
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] | mp-973126 | Fm-3m | Bi-Pd-Sc | 0.076776 | 0 | null | -0.000002 | 6,767.489958 | 94.233231 |
[
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[
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[
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] | [
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83,
46,
46
] | [
1,
1,
1
] | alex<agm001144906> | P4/mmm | Bi-Pd-Sc | 0.086971 | null | null | -0.000151 | 6,767.489958 | 94.573013 |
[
[
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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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41,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002166851> | Pmmn | Nb-Pd | 0.001169 | null | null | -0.000036 | 8,180.327915 | 188.165176 |
[
[
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[
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[
... | [
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[
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] | [
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21,
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21,
21,
21,
83,
83,
46
] | [
1,
1,
1
] | alex<agm002313844> | P-62m | Bi-Pd-Sc | 0.032057 | null | null | 0.008798 | 5,758.519987 | 68.27108 |
[
[
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[
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[
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[
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83,
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46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003519557> | C2/m | Bi-Pd-Sc | 0.034289 | null | null | -0.000108 | 7,244.247971 | 117.667244 |
[
[
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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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[
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75,
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45,
45,
45,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209014 | P4_2/mnm | O-Re-Rh | 0.01587 | 0 | null | -0.000009 | 4,731.354853 | 210.74205 |
[
[
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[
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[
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[
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[
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2.329... | [
[
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[
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] | [
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25,
25,
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25,
25,
25,
50,
50,
50,
50,
32,
32
] | [
1,
1,
1
] | mp-1208950 | P6/mmm | Ge-Mn-Sm-Sn | 0.004269 | 0 | null | 0.057444 | 1,904.560617 | 93.607826 |
[
[
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[
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[
... | [
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[
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[
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] | [
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1208755 | P2_1/c | Bi-O-Sm-Sr | 0 | 1.8088 | null | 0.000004 | 3,637.489676 | 105.558228 |
[
[
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[
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[
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[
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-3.6255075316... | [
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[
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] | [
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38,
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8
] | [
1,
1,
1
] | alex<agm002299756> | R-3 | Bi-O-Sm-Sr | 0.023092 | null | null | 0.000001 | 3,637.489676 | 101.49752 |
[
[
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[
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[
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[
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-2.197137675998... | [
[
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[
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0,
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[
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] | [
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62,
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83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004953936> | R3 | Bi-O-Sm-Sr | 0.091847 | null | null | 0.006001 | 3,601.48867 | 93.035896 |
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