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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0.492298024361193... | [
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[
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] | [
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] | [
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] | alex<agm002321564> | R-3c | Bi-Te | 0.088885 | null | null | -0.000171 | 5,474.150083 | 21.492849 |
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[
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[
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[
0.9961556578322822,
-3.92327240... | [
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[
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[
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] | [
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83,
83,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003290125> | C2/m | Bi-Te | 0.079949 | null | null | -0.000001 | 5,506.357459 | 20.073658 |
[
[
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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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-3.45401412... | [
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[
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] | [
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83,
83,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002190315> | R-3m | Bi-Te | 0.053241 | null | null | 0.000037 | 5,506.357459 | 33.642284 |
[
[
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[
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[
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[
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-12.79729159533... | [
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[
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] | [
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83,
83,
83,
83,
83,
83,
83,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002190264> | R-3m | Bi-Te | 0.001751 | null | null | 0 | 5,795.059308 | 22.038866 |
[
[
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[
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[
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[
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[
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-16.2648292... | [
[
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[
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[
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] | [
83,
83,
83,
83,
83,
83,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002190361> | P-3m1 | Bi-Te | 0.004616 | null | null | 0.00003 | 5,742.723451 | 22.330038 |
[
[
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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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83,
83,
52
] | [
1,
1,
1
] | alex<agm001830005> | Pmm2 | Bi-Te | 0.080157 | null | null | -0.000042 | 5,813.979674 | 45.497604 |
[
[
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[
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[
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[
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[
4.7429... | [
[
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[
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] | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
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1,
1,
1
] | mp-22872 | Pnma | Cl-Sb | 0.009708 | 3.7476 | 1.708261 | -0.000084 | 2,514.137358 | 1.773349 |
[
[
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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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17,
17,
17
] | [
1,
1,
1
] | alex<agm003879381> | Cmmm | Cl-Sb | 0.071943 | null | null | -0 | 2,514.137358 | 5.252942 |
[
[
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[
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[
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[
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-4.9119753254955025... | [
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[
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0,
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[
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] | [
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17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142958> | R-3 | Cl-Sb | 0 | null | null | 0.000021 | 2,514.137358 | 2.183101 |
[
[
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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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51,
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17,
17,
17,
17,
17,
17,
17,
17
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1,
1,
1
] | mp-23176 | P6_3/mmc | Cl-Sb | 0.000769 | 1.8399 | 0.822647 | null | 2,273.661065 | 1.647329 |
[
[
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[
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[
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[
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[
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4.785532,
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[
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] | [
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12,
13,
13
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1,
1,
1
] | mp-1094987 | Pmma | Al-Mg | 0.054682 | 0 | null | -0 | 763.046984 | 50.298542 |
[
[
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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,
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15,
15,
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46,
46
] | [
1,
1,
1
] | alex<agm002233240> | P-62m | Nb-P-Pd | 0.09572 | null | null | 0.000057 | 7,932.70171 | 190.008514 |
[
[
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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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2.0056214802492893,
2.7401165993... | [
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[
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] | [
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51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002143627> | Pmmn | Cl-Sb | 0 | null | null | -0 | 2,273.661065 | 1.875347 |
[
[
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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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] | [
51,
51,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002054186> | P1 | Cl-Sb | 0.079127 | null | null | 0.000033 | 2,700.75156 | 3.226656 |
[
[
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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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51,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002054187> | P1 | Cl-Sb | 0.087147 | null | null | 0 | 2,700.75156 | 3.488384 |
[
[
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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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51,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002054191> | P1 | Cl-Sb | 0.081103 | null | null | 0.000034 | 2,700.75156 | 3.534119 |
[
[
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[
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[
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[
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-5.072103332364185... | [
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[
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] | [
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51,
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17,
17,
17
] | [
1,
1,
1
] | alex<agm002054190> | C2 | Cl-Sb | 0.083548 | null | null | 0.000018 | 2,700.75156 | 3.359796 |
[
[
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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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51,
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17,
17
] | [
1,
1,
1
] | alex<agm003284543> | Cm | Cl-Sb | 0.099166 | null | null | 0.000011 | 3,158.540432 | 5.467862 |
[
[
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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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51,
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17,
17
] | [
1,
1,
1
] | alex<agm003196775> | C2/m | Cl-Sb | 0.070425 | null | null | -0 | 3,158.540432 | 7.668774 |
[
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[
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5.86580932009968... | [
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] | [
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17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142452> | P-1 | Cl-Sb | 0 | null | null | 0.000019 | 1,952.070668 | 2.202175 |
[
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[
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[
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[
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] | [
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17,
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17,
17,
17,
17,
17,
17,
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17
] | [
1,
1,
1
] | alex<agm003286057> | P-1 | Cl-Sb | 0.047565 | null | null | 0.001672 | 2,156.845668 | 2.102326 |
[
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[
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[
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5.202820461250001,
1.212737160927000... | [
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[
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] | [
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20,
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35,
35,
35
] | [
1,
1,
1
] | mp-22888 | Pnnm | Br-Ca | 0.019758 | 4.5304 | 20.73259 | -0.000001 | 5,817.276848 | 20.456579 |
[
[
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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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] | [
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15,
15,
15,
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15,
15,
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46,
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46
] | [
1,
1,
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] | alex<agm002177855> | Pnma | Nb-P-Pd | 0.020558 | null | null | 0.000196 | 7,596.887734 | 175.599487 |
[
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[
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[
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[
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[
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[
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35,
35
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1,
1,
1
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[
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3.10728... | [
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35,
35,
35,
35,
35
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1,
1
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[
[
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[
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[
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35
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[
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[
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35
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1,
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[
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[
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[
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35
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[
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35
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[
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35,
35,
35
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1,
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] | alex<agm002141147> | C2/c | Br-Ca | 0.027905 | null | null | 0.000028 | 6,298.318571 | 8.742776 |
[
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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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45,
45
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[
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45
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[
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[
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0.822... | [
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[
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1.201429421... | [
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] | alex<agm002301337> | I4_1/amd | Mn-O-Tb | 0.094153 | null | null | 0.024335 | 2,244.128817 | 101.085808 |
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[
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[
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[
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[
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1.7774036... | [
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[
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19,
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34,
34,
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34,
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1,
1
] | mp-22395 | P4/nbm | Ce-K-Se | 0.033845 | 0 | null | 0.005812 | 2,658.22024 | 24.67383 |
[
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[
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[
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[
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[
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5.2812... | [
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] | alex<agm002217576> | C2/m | Ce-K-Se | 0 | null | null | -0.00005 | 3,179.856439 | 31.351488 |
[
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[
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34,
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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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33
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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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1,
1,
1
] | mp-23072 | P4/nmm | Bi-Br-O | 0.055086 | 2.2251 | null | null | 5,947.248427 | 24.452682 |
[
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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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3.990576,
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[
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] | [
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83,
83,
35,
8,
8,
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1,
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] | mp-866311 | P4/mmm | Bi-Br-O | 0.000121 | 0.9258 | 59.798411 | -0.000237 | 5,636.666257 | 57.112595 |
[
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[
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[
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83,
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8,
8,
8,
8,
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8,
8,
8
] | [
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1,
1
] | alex<agm003696407> | R-3 | Bi-Br-O | 0.09291 | null | null | -0.000001 | 5,567.609826 | 20.490723 |
[
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[
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[
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2.978450770753888... | [
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[
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] | [
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32,
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46,
46
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1,
1
] | mp-22181 | I4/mmm | Gd-Ge-Pd | 0 | 0 | null | -0.0744 | 4,785.352271 | 102.671478 |
[
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[
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[
1.95307933499999... | [
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[
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3.90615867,
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[
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] | [
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83,
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17,
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1,
1,
1
] | mp-22939 | P4/nmm | Bi-Cl-O | 0.064706 | 2.5681 | 25.607746 | null | 5,049.523716 | 18.300039 |
[
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[
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[
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[
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[
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3.96419463,
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[
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] | [
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83,
83,
17,
8,
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1,
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] | mp-2756056 | P4/mmm | Bi-Cl-O | 0.00965 | null | null | null | 5,295.799732 | 61.565327 |
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