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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31
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1,
1
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[
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[
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31,
31,
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31
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1,
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[
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52,
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52,
52,
52
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1,
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[
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3.26956464773... | [
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13,
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31,
31
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1,
1
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[
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[
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31,
31,
31,
31,
31,
31
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1,
1,
1
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[
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2.... | [
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56,
13,
13,
31,
31
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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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13,
31
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1,
1,
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[
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] | [
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56,
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31,
31
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1,
1,
1
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[
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[
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] | [
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56,
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31
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1,
1,
1
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[
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[... | [
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] | [
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13,
13,
13,
13,
13,
31
] | [
1,
1,
1
] | alex<agm003510923> | P-4m2 | Al-Ba-Ga | 0.012404 | null | null | 0.00011 | 1,787.252987 | 48.599087 |
[
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[
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[... | [
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[
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] | [
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13,
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13,
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31
] | [
1,
1,
1
] | alex<agm002196426> | P-6m2 | Al-Ba-Ga | 0.016042 | null | null | 0.001021 | 2,071.931981 | 31.537912 |
[
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[
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[
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[
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2.378346325,
1.339846... | [
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[
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] | [
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13,
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31,
31,
31,
31
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1,
1,
1
] | alex<agm003558940> | P4/mmm | Al-Ba-Ga | 0.063629 | null | null | -0.000527 | 1,863.956827 | 51.689152 |
[
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[
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0.7410281583581367... | [
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[
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] | [
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66,
66,
52,
52
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1,
1,
1
] | alex<agm002190164> | I4/mmm | Dy-Te | 0.096462 | null | null | 0.000226 | 3,718.500067 | 49.30291 |
[
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[
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[
2.29620... | [
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[
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4.59241895,
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[
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] | [
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56,
13,
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13,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003343484> | P-4m2 | Al-Ba-Ga | 0.030238 | null | null | 0.000107 | 1,952.557129 | 46.706345 |
[
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[
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[
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[
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[
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] | [
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56,
13,
13,
13,
13,
13,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003343483> | P-4m2 | Al-Ba-Ga | 0.018476 | null | null | 0.000099 | 1,881.324147 | 49.131981 |
[
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[
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[
0... | [
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] | [
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56,
56,
56,
13,
13,
13,
13,
31,
31
] | [
1,
1,
1
] | alex<agm003391844> | C2/m | Al-Ba-Ga | 0.074948 | null | null | 0.000811 | 2,053.87563 | 33.374882 |
[
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[
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-2.5258955836996... | [
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[
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] | [
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13,
13,
13,
13,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003380856> | Immm | Al-Ba-Ga | 0.0423 | null | null | 0.000068 | 1,984.700717 | 42.185268 |
[
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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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47,
52,
52
] | [
1,
1,
1
] | mp-1206851 | P3m1 | Ag-Lu-Te | 0.021116 | 1.1647 | null | -0.000015 | 3,612.947963 | 36.704571 |
[
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[
... | [
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[
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[
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] | [
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71,
47,
47,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002133133> | P-42_1m | Ag-Lu-Te | 0 | null | null | -0.000082 | 3,612.947963 | 45.830906 |
[
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[
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[
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] | [
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47,
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52
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1,
1,
1
] | alex<agm001948294> | R-3m | Ag-Lu-Te | 0.074791 | null | null | 0 | 3,612.947963 | 31.901773 |
[
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] | [
66,
66,
66,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003289499> | I4/mmm | Dy-Te | 0.037666 | null | null | -0.000158 | 4,020.653372 | 47.703041 |
[
[
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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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38,
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72,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003139987> | Cm | Hf-S-Sr | 0.058696 | null | null | 0.000019 | 2,271.922827 | 33.264626 |
[
[
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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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72,
72,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003139991> | Cmcm | Hf-S-Sr | 0.068626 | null | null | -0 | 2,271.922827 | 31.068977 |
[
[
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[
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[
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[
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[
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] | [
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72,
16,
16,
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16,
16,
16
] | [
1,
1,
1
] | alex<agm003140002> | R3c | Hf-S-Sr | 0.040369 | null | null | 0 | 2,271.922827 | 87.225342 |
[
[
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[
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[
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[
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16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003139998> | C2/c | Hf-S-Sr | 0.080719 | null | null | -0.000018 | 2,271.922827 | 38.169189 |
[
[
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[
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[
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[
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[
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] | [
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38,
72,
72,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003139983> | C2/m | Hf-S-Sr | 0.062713 | null | null | -0 | 2,271.922827 | 32.216713 |
[
[
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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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38,
72,
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16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003139979> | C2/m | Hf-S-Sr | 0.080595 | null | null | 0 | 2,271.922827 | 37.60463 |
[
[
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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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38,
72,
72,
72,
72,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003453834> | Cmcm | Hf-S-Sr | 0.073722 | null | null | 0.000266 | 2,302.95011 | 55.065056 |
[
[
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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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66,
66,
66,
66,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002321788> | C2/m | Dy-Te | 0.037674 | null | null | 0.000055 | 4,042.580759 | 44.202896 |
[
[
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[
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[
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[
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[
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1.665... | [
[
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[
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[
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] | [
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72,
72,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003447876> | P2_1/m | Hf-S-Sr | 0.098791 | null | null | -0.000037 | 2,319.662234 | 31.833307 |
[
[
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[
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[
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[
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[
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1.270335085082372,
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[
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-1.2703350... | [
[
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[
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[
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] | [
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59,
33,
33,
46,
46
] | [
1,
1,
1
] | mp-1207199 | P6_3/mmc | As-Pd-Pr | 0 | 0 | null | -0.000349 | 4,927.428427 | 94.414879 |
[
[
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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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59,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002198787> | I4_1md | As-Pd-Pr | 0.03638 | null | null | 0.000039 | 4,927.428427 | 78.737343 |
[
[
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[
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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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[
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[
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] | [
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59,
33,
33,
33,
33,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002198341> | P4/nmm | As-Pd-Pr | 0 | null | null | -0 | 5,438.753534 | 88.102211 |
[
[
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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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59,
59,
59,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002329983> | P6_3/mmc | As-Pd-Pr | 0 | null | null | 0.000103 | 4,319.741878 | 79.972427 |
[
[
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[
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[
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[
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] | [
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33,
33,
46
] | [
1,
1,
1
] | alex<agm003632749> | I-4m2 | As-Pd-Pr | 0.036201 | null | null | 0.000051 | 4,752.479984 | 65.265488 |
[
[
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[
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[
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[
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[
2.070... | [
[
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[
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[
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] | [
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59,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002329982> | P4/nmm | As-Pd-Pr | 0.063959 | null | null | 0.000259 | 4,752.479984 | 68.979767 |
[
[
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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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] | [
24,
28,
28,
28
] | [
1,
1,
1
] | mp-1007974 | Pm-3m | Cr-Ni | 0.008272 | 0 | 193.241836 | null | 2,092.739623 | 202.665512 |
[
[
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[
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[
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[
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[
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] | [
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33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002253259> | I4/mmm | As-Pd-Pr | 0.06877 | null | null | -0.000001 | 4,752.479984 | 71.648712 |
[
[
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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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59,
33,
33,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm002253260> | Cmcm | As-Pd-Pr | 0.07122 | null | null | -0.000179 | 4,752.479984 | 80.145729 |
[
[
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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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33,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003748767> | Pmma | As-Pd-Pr | 0.08824 | null | null | 0 | 6,456.55556 | 116.81514 |
[
[
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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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33,
33,
33,
33,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003335832> | Cmce | As-Pd-Pr | 0.066201 | null | null | -0.00006 | 5,136.156466 | 93.007149 |
[
[
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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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4.17762488,
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[
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] | [
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33,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002368824> | P4/mmm | As-Pd-Pr | 0.012239 | null | null | 0.000097 | 6,676.166382 | 132.382233 |
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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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[
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28,
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1,
1,
1
] | mp-1007923 | I4/mmm | Cr-Ni | 0 | 0 | null | null | 2,092.739623 | 207.747421 |
[
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1,
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] | mp-1207623 | C2/m | O-Re-Yb | 0.058929 | 0 | null | -0.00776 | 2,802.926371 | 116.857803 |
[
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[
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] | mp-1207558 | Pnma | Ag-Ga-Yb | 0 | 0 | null | null | 2,265.677089 | 53.799377 |
[
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[
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1,
1,
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] | alex<agm002275387> | P-62m | Ag-Ga-Yb | 0.056021 | null | null | 0.000238 | 2,338.391963 | 52.648018 |
[
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31,
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[
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] | alex<agm002213397> | Pnma | Ag-Ga-Yb | 0.020183 | null | null | -0.000101 | 2,338.391963 | 53.745506 |
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31,
31,
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47
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1,
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] | alex<agm002338510> | P4/mbm | Ag-Ga-Yb | 0.069195 | null | null | -0.000077 | 2,386.791165 | 38.45628 |
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] | alex<agm002276770> | P4/nmm | Ag-Ga-Yb | 0.066677 | null | null | -0 | 2,088.897328 | 53.46714 |
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28,
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28
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1,
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] | mp-1226338 | R-3m | Cr-Ni | 0.06903 | 0 | null | -0.008757 | 2,092.739623 | 224.437988 |
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] | alex<agm002373007> | P4/mmm | Ag-Ga-Yb | 0.019418 | null | null | 0 | 2,119.828009 | 52.037403 |
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] | alex<agm002213382> | R-3m | Ag-Ga-Yb | 0.053991 | null | null | -0 | 2,321.186092 | 54.966309 |
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] | mp-1207135 | Pm-3m | C-Gd-Tl | 0 | 0 | null | null | 4,064.442617 | 76.158783 |
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2.... | [
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] | mp-1207365 | I4/mmm | Cs-Ir-P | 0 | 0 | null | -0.000012 | 7,961.018762 | 78.44738 |
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11.811268
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34,
34,
34,
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8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1208982 | P4_12_12 | F-O-Se | 0.022617 | 3.2282 | null | -0.000001 | 1,497.215278 | 4.327257 |
[
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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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34,
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8,
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8,
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9,
9,
9,
9,
9,
9,
9
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1,
1,
1
] | mp-27367 | Pca2_1 | F-O-Se | 0 | 4.0833 | 7.497908 | 0 | 1,617.21604 | 4.683503 |
[
[
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[
-0.082785... | [
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[
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34,
8,
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9,
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9
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1,
1,
1
] | alex<agm003637148> | P2_1/m | F-O-Se | 0.031039 | null | null | -0 | 1,617.21604 | 5.770077 |
[
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[
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[
3.5465... | [
[
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[
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9,
9,
9,
9,
9,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-1208876 | P2_1 | F-Hf-Sm | 0 | 6.8303 | null | 0.000001 | 2,446.033505 | 27.641369 |
[
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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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48,
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79,
79,
79
] | [
1,
1,
1
] | mp-1207149 | P4/mbm | Au-Cd-Nd | 0 | 0 | null | null | 1,804.626396 | 65.561615 |
[
[
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[
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[
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... | [
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] | [
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60,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002331889> | Immm | Au-Cd-Nd | 0.067702 | null | null | 0.000004 | 1,804.626396 | 72.372765 |
[
[
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[
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6.1032940896621675,
6.3112950... | [
[
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[
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] | [
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60,
60,
60,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm001020523> | Pmma | Au-Cd-Nd | 0.029648 | null | null | 0.000332 | 1,742.100921 | 67.581367 |
[
[
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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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] | [
60,
48,
79
] | [
1,
1,
1
] | alex<agm001263110> | P-6m2 | Au-Cd-Nd | 0.079539 | null | null | -0.000001 | 1,742.100921 | 58.911526 |
[
[
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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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60,
60,
60,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002332004> | Pnma | Au-Cd-Nd | 0.031192 | null | null | 0.000421 | 1,742.100921 | 66.008934 |
[
[
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0,
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[
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[
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[
4.072718... | [
[
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[
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] | [
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48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003535201> | C2/m | Au-Cd-Nd | 0.070605 | null | null | 0 | 1,190.433698 | 98.066277 |
[
[
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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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[
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3.74683869,
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[
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] | [
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60,
60,
60,
60,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003641257> | P4/mmm | Au-Cd-Nd | 0.038564 | null | null | 0.000601 | 1,954.84209 | 75.747269 |
[
[
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[
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[
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[
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[
3.0... | [
[
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[
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[
2.6503556153919865e-16,
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] | [
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24,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002265840> | P6_3/mmc | Cr-Ni | 0.020726 | null | null | 0.046423 | 2,092.739623 | 199.065262 |
[
[
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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,
5.3385612
]
] | [
60,
60,
48,
79
] | [
1,
1,
1
] | alex<agm001201002> | P4/mmm | Au-Cd-Nd | 0.052598 | null | null | 0.000582 | 2,069.712009 | 56.504326 |
[
[
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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
]
] | [
60,
60,
48,
79
] | [
1,
1,
1
] | alex<agm001088603> | Fm-3m | Au-Cd-Nd | 0.055839 | null | null | 0.000002 | 2,069.712009 | 56.914902 |
[
[
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[
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[
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[
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]
] | [
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[
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3.78790417,
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[
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0,
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] | [
60,
60,
48,
79
] | [
1,
1,
1
] | alex<agm001125338> | P4/mmm | Au-Cd-Nd | 0.022466 | null | null | -0 | 2,069.712009 | 56.941654 |
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