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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[
1.2071960161809607,
1.362763386292072,... | [
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0,
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[
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] | [
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25,
25,
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14
] | [
1,
1,
1
] | alex<agm002186555> | I4/mmm | Mn-Sc-Si | 0 | null | null | 0.047782 | 2,162.289454 | 132.496475 |
[
[
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[
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[
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[
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[
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1.0... | [
[
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0,
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[
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] | [
71,
25,
25,
14,
14
] | [
1,
1,
1
] | mp-1207112 | I4/mmm | Lu-Mn-Si | 0 | 0 | null | 0.045009 | 2,335.228031 | 137.283417 |
[
[
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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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71,
71,
71,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm002193007> | P6_3/mmc | Lu-Zn | 0.054624 | null | null | 0.000759 | 2,586.627532 | 70.891792 |
[
[
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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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71,
71,
71,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316061> | P4/mbm | Lu-Mn-Si | 0.075869 | null | null | 0.031747 | 2,689.238878 | 107.089005 |
[
[
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[
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... | [
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[
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] | [
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71,
71,
71,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002240343> | C2/m | Lu-Mn-Si | 0.002672 | null | null | 0.015541 | 2,689.238878 | 102.654572 |
[
[
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[
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[
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[
2.77... | [
[
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[
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] | [
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71,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316060> | P2_1/m | Lu-Mn-Si | 0.064949 | null | null | 0.013732 | 2,438.013225 | 122.206642 |
[
[
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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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25,
25,
25,
14,
14
] | [
1,
1,
1
] | alex<agm002240328> | P6/mmm | Lu-Mn-Si | 0.05396 | null | null | 0.056351 | 2,260.965566 | 156.237549 |
[
[
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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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71,
71,
71,
25,
25,
25,
25,
25,
25,
14,
14
] | [
1,
1,
1
] | alex<agm002241953> | P6_3/mmc | Lu-Mn-Si | 0.067102 | null | null | 0.00188 | 2,596.645182 | 160.44426 |
[
[
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[
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[
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[
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[
-1.190891467535479e-... | [
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[
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[
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] | [
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71,
25,
25,
14,
14
] | [
1,
1,
1
] | alex<agm002241967> | P4/nmm | Lu-Mn-Si | 0 | null | null | 0.039819 | 2,594.558963 | 106.208557 |
[
[
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[
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[
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[
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0,
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[
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0,
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[
-4.03696... | [
[
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[
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[
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] | [
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26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-1207446 | P6/mmm | Fe-Sn-Zr | 0.029637 | 0 | null | null | 1,621.263814 | 112.886963 |
[
[
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[
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[
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[
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[
2.59... | [
[
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[
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] | [
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40,
40,
40,
40,
40,
26,
50,
50
] | [
1,
1,
1
] | mp-1207263 | P-62m | Fe-Sn-Zr | 0 | 0 | null | 0.000042 | 2,237.841137 | 106.65226 |
[
[
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[
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[
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[
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... | [
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] | [
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26,
26,
26,
26,
50
] | [
1,
1,
1
] | alex<agm002150024> | F-43m | Fe-Sn-Zr | 0 | null | null | 0.082889 | 1,707.423254 | 143.8759 |
[
[
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[
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[
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... | [
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[
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] | [
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40,
40,
26,
26,
26,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002150827> | P-62m | Fe-Sn-Zr | 0.059847 | null | null | 0.009548 | 1,901.208899 | 128.745743 |
[
[
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[
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[
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0,
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[
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0,
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... | [
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[
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[
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0,
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] | [
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | mp-1104393 | I4/mmm | Lu-Zn | 0 | 0 | null | null | 2,118.737231 | 78.883667 |
[
[
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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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21,
21,
21,
21,
21,
21,
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49,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-1209292 | Immm | Co-In-Sc | 0 | 0 | null | null | 3,506.399747 | 77.235146 |
[
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[
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[
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0,
5.06906125962... | [
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[
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] | [
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49,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002313936> | I-42m | Co-In-Sc | 0.097472 | null | null | 0.016481 | 2,286.101147 | 89.156517 |
[
[
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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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49,
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27,
27,
27
] | [
1,
1,
1
] | alex<agm002313925> | Pmma | Co-In-Sc | 0.042548 | null | null | -0.000763 | 2,701.973927 | 117.345207 |
[
[
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[
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[
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] | [
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[
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] | [
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27
] | [
1,
1,
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] | alex<agm002184266> | Fm-3m | Co-In-Sc | 0.03952 | null | null | 0.000002 | 2,701.973927 | 135.461578 |
[
[
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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,
27,
27
] | [
1,
1,
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] | alex<agm003176069> | P4/mmm | Co-In-Sc | 0.081871 | null | null | 0.000001 | 2,701.973927 | 129.668274 |
[
[
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[
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... | [
[
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[
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[
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] | [
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] | [
1,
1,
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] | alex<agm002313949> | Cmcm | Co-In-Sc | 0.066678 | null | null | -0.000002 | 2,702.505824 | 94.605728 |
[
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[
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[
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] | [
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49,
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27
] | [
1,
1,
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] | alex<agm002238753> | C2/m | Co-In-Sc | 0.099741 | null | null | 0.000013 | 2,702.505824 | 94.337921 |
[
[
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[
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[
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[
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6.91859215,
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[
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21,
21,
21,
21,
49,
49,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002183894> | P4/mbm | Co-In-Sc | 0.095932 | null | null | 0.010746 | 2,952.540729 | 108.380692 |
[
[
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[
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[
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[
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2.8081953260989345... | [
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[
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[
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] | [
21,
21,
49,
27,
27
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1,
1,
1
] | alex<agm002238419> | Cmmm | Co-In-Sc | 0.051013 | null | null | 0.013278 | 2,952.540729 | 103.843056 |
[
[
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[
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[
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[
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] | [
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21,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002313627> | Immm | Co-In-Sc | 0.068934 | null | null | 0.000153 | 2,952.540729 | 105.32032 |
[
[
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[
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[
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[
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] | [
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21,
21,
49,
49,
49,
27,
27
] | [
1,
1,
1
] | alex<agm002238552> | C2/m | Co-In-Sc | 0.078235 | null | null | 0.000001 | 2,702.75311 | 84.574631 |
[
[
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[
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[
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[
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[... | [
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[
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21,
21,
49,
49,
49,
27,
27
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1,
1,
1
] | alex<agm002313720> | P-62m | Co-In-Sc | 0.039654 | null | null | 0.000243 | 2,702.75311 | 83.126038 |
[
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[
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27,
27
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1,
1,
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[
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[
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] | [
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27,
27,
27
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1,
1,
1
] | alex<agm002313935> | F-43m | Co-In-Sc | 0 | null | null | 0.051966 | 2,701.38567 | 147.384827 |
[
[
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[
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[
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1.55764549268... | [
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[
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21,
21,
21,
49,
49,
27
] | [
1,
1,
1
] | alex<agm002313833> | P-62m | Co-In-Sc | 0.023191 | null | null | 0.000914 | 3,281.722971 | 67.316833 |
[
[
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[
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[
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21,
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21,
49,
27,
27
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1,
1,
1
] | alex<agm003536039> | C2/m | Co-In-Sc | 0.072802 | null | null | 0.005295 | 3,657.221344 | 73.250198 |
[
[
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[
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[
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[
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[
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2.26... | [
[
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[
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49,
49,
49,
49,
49,
27
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1,
1,
1
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[
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27,
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1,
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[
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[
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] | [
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30,
30
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1,
1,
1
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[
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[
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46
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1,
1,
1
] | mp-1206909 | Pm-3m | B-Ca-Pd | 0.071863 | 0 | null | 0.000025 | 7,120.967502 | 124.217407 |
[
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[
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46
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1,
1,
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] | alex<agm003037019> | Cmm2 | B-Ca-Pd | 0.076469 | null | null | -0.000228 | 7,120.967502 | 102.913109 |
[
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[
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46
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1,
1,
1
] | alex<agm003746854> | Cmcm | B-Ca-Pd | 0.076034 | null | null | -0.000347 | 7,317.25941 | 117.446342 |
[
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[
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[
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46,
46,
46,
46,
46,
46,
46,
46
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1,
1,
1
] | alex<agm002137589> | P6/mmm | B-Ca-Pd | 0.045025 | null | null | -0.000419 | 7,317.25941 | 105.143845 |
[
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[
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1,
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] | alex<agm002200333> | P6_222 | B-Ca-Pd | 0.081975 | null | null | 0.000253 | 6,766.260062 | 91.73127 |
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[
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[
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8.4... | [
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1,
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] | alex<agm002361881> | Fm-3m | B-Ca-Pd | 0 | null | null | -0.000164 | 7,196.860259 | 118.028503 |
[
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[
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[
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] | alex<agm002136881> | R-3m | B-Ca-Pd | 0.020013 | null | null | -0.00043 | 6,972.42094 | 86.038811 |
[
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[
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[
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35,
35,
35,
35,
35
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1,
1,
1
] | mp-1209352 | P-62m | Br-Dy-Rb | 0.071109 | 0 | null | 0.001384 | 5,706.04119 | 5.894883 |
[
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[
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[
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35,
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35,
35
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1,
1,
1
] | alex<agm002257761> | Fm-3m | Br-Dy-Rb | 0.096586 | null | null | 0.002957 | 5,951.07593 | 8.60042 |
[
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[
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0.390425526494... | [
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37,
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66,
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35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm003752979> | C2/c | Br-Dy-Rb | 0.046231 | null | null | 0.000039 | 5,676.531289 | 5.010502 |
[
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[
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[
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66,
66,
35,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm003507508> | Cmmm | Br-Dy-Rb | 0.05726 | null | null | -0.000034 | 5,547.219322 | 8.032095 |
[
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[
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[
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69,
69,
69,
28,
28,
28,
28,
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83
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1,
1,
1
] | mp-1208016 | I4/mcm | Bi-Ni-Tm | 0.00209 | 0 | null | -0.000008 | 3,457.139726 | 65.344536 |
[
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] | [
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28,
83
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1,
1,
1
] | mp-568269 | F-43m | Bi-Ni-Tm | 0 | 0.1491 | null | 0 | 4,272.982878 | 84.1492 |
[
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[
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28,
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83
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] | alex<agm003694284> | Im-3 | Bi-Ni-Tm | 0 | null | null | 0.000001 | 3,116.453145 | 72.324982 |
[
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[
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69,
69,
69,
28,
28,
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83
] | [
1,
1,
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] | alex<agm003631110> | P2_1/m | Bi-Ni-Tm | 0.085609 | null | null | -0 | 3,945.744034 | 57.278034 |
[
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69,
69,
69,
69,
28,
83,
83
] | [
1,
1,
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] | alex<agm003530576> | C2/m | Bi-Ni-Tm | 0.089379 | null | null | 0.000167 | 3,711.651347 | 44.901627 |
[
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30,
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] | alex<agm002246267> | Fm-3m | Lu-Zn | 0.070961 | null | null | -0.000001 | 2,465.63522 | 78.741882 |
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28,
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83
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1,
1,
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] | alex<agm003320903> | Imm2 | Bi-Ni-Tm | 0.046475 | null | null | 0.000093 | 3,696.236771 | 39.78495 |
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[
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6.6696320950... | [
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] | [
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28,
28,
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83
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1,
1,
1
] | alex<agm001182039> | F-43m | Bi-Ni-Tm | 0.09059 | null | null | 0.000098 | 3,476.056526 | 120.356522 |
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[
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... | [
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] | [
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28,
28,
83,
83,
83,
83
] | [
1,
1,
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] | alex<agm002227539> | P4/nmm | Bi-Ni-Tm | 0.094059 | null | null | -0 | 4,832.0275 | 66.237442 |
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69,
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28,
28,
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83,
83,
83
] | [
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] | alex<agm003489670> | P2_1/c | Bi-Ni-Tm | 0.093717 | null | null | 0.000182 | 3,850.323625 | 36.166847 |
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[
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] | [
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69,
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69,
69,
69,
28,
83,
83
] | [
1,
1,
1
] | alex<agm002227538> | P-62m | Bi-Ni-Tm | 0.012223 | null | null | 0.008058 | 3,850.323625 | 37.629162 |
[
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[
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69,
69,
69,
69,
69,
28,
28,
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28,
83,
83
] | [
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1,
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] | alex<agm003496510> | Immm | Bi-Ni-Tm | 0.025429 | null | null | -0 | 3,412.114086 | 35.138485 |
[
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[
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] | [
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64,
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31,
6
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1,
1,
1
] | mp-1207153 | Pm-3m | C-Ga-Gd | 0 | 0 | null | null | 2,892.414086 | 91.999161 |
[
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[
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[
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[
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] | [
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44,
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6
] | [
1,
1,
1
] | mp-1206911 | Pm-3m | C-Er-Ru | 0 | 0 | null | -0.000048 | 6,114.637051 | 229.388489 |
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[
1.473... | [
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] | [
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1,
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] | alex<agm002258408> | C2/m | C-Er-Ru | 0.081779 | null | null | 0.00015 | 3,668.962242 | 108.327271 |
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[
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] | alex<agm002139726> | Immm | C-Er-Ru | 0 | null | null | 0 | 3,668.962242 | 159.026642 |
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] | [
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] | alex<agm003386388> | Fmmm | Ca-Li-Mg | 0.040226 | null | null | 0.000001 | 2,377.917494 | 18.870548 |
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[
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30
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1,
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] | alex<agm002193214> | P6_3/mmc | Lu-Zn | 0.042372 | null | null | -0.00039 | 2,465.63522 | 81.041733 |
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[
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[
1.7784356899999998,
2.341173333483185,
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[
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2.862180859668402
],
[
1.77843569,
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2.025660284841183
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] | [
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0,
2.1779555752479145e-16
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[
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3.78322612882792,
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[
0,
0,
3.93274183
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] | [
68,
44,
6,
6
] | [
1,
1,
1
] | alex<agm003636997> | Amm2 | C-Er-Ru | 0.084701 | null | null | 0.000001 | 4,580.372047 | 154.063522 |
[
[
4.7370555450000005,
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3.6186065763557673
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[
1.5790185149999998,
1.6008768130653927e-17,
5.864852413644234
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[
4.7370555450000005,
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2.9324262068221163
],
[
1.5790185149999998,
5.079111179662388,
6.55103278317788... | [
[
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0,
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[
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8.212916401087917,
4.741729495000002
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[
5.028960891128559e-16,
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59,
59,
59,
59,
59,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | mp-1209653 | P6_3/mcm | Pr-Sb-Ti | 0.012471 | 0.218 | null | null | 3,202.687171 | 55.959774 |
[
[
4.693693815,
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4.207014043556484
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[
1.5645646049999997,
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[
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[
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4.207014043556484
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[
3.12912921,
1... | [
[
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0,
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[
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6.31079229,
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[
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0,
13.43804489
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] | [
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59,
59,
59,
22,
22,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm003725373> | Pbcm | Pr-Sb-Ti | 0 | null | null | 0.000117 | 3,168.194536 | 60.308128 |
[
[
0,
0,
0
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[
-2.676041545,
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[
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[
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1.5450133063683718,
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[
-2.676041545,
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... | [
[
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[
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[
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] | [
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33,
33,
33,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1210094 | P6/mmm | As-I-Na-O | 0.033305 | 2.4607 | null | -0.00001 | 3,422.761601 | 18.479315 |
[
[
0,
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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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[
-2.595... | [
[
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[
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[
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005080458> | P-31c | As-I-Na-O | 0.059905 | null | null | 0.004615 | 3,018.341641 | 66.797615 |
[
[
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[
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[
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[
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1.6888573... | [
[
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[
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] | [
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15,
15,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209305 | P-3m1 | O-P-Rb-Yb | 0 | 0 | null | 0.004404 | 3,963.237595 | 44.539345 |
[
[
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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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11.... | [
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29,
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-1207399 | C2/m | Cu-Se-Tl-Zr | 0 | 0.3182 | null | null | 3,302.334926 | 22.555614 |
[
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[
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[
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[
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[
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[
1.94173816... | [
[
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[
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] | [
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40,
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29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-7050 | Cmcm | Cu-Se-Tl-Zr | 0 | 0.2271 | null | null | 3,541.857225 | 27.482864 |
[
[
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[
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[
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[
0.9749414424999996,
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[
... | [
[
3.89976577,
0,
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[
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[
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0,
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] | [
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40,
81,
81,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005025116> | P2_1/m | Cu-Se-Tl-Zr | 0.000585 | null | null | 0 | 3,541.857225 | 29.221798 |
[
[
2.1563849497330985,
0.8562925165479709,
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[
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[
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[
0.019421055338404193,
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[
0.008... | [
[
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[
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[
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0,
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] | [
71,
71,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm002324421> | Cmcm | Lu-Zn | 0.000761 | null | null | 0 | 2,465.63522 | 70.794701 |
[
[
3.2585111738874275,
1.9558811698823253,
0.9450471897757848
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[
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[
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4.992322780199254
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[
6.517022380041064,
1.9705103457714979,
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[... | [
[
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0,
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[
3.258511174533158,
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[
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] | [
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40,
81,
81,
81,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004635553> | C2/m | Cu-Se-Tl-Zr | 0.09138 | null | null | -0.000108 | 4,092.794799 | 36.853458 |
[
[
4.083487912500001,
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[
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[
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[
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[
4.083487... | [
[
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[
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] | [
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81,
81,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005052606> | P2_1/m | Cu-Se-Tl-Zr | 0.084833 | null | null | -0.000033 | 3,349.794509 | 32.858028 |
[
[
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[
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[
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[
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5.318238020375652,
0.8094989711623... | [
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[
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] | [
40,
81,
81,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004765729> | P2/m | Cu-Se-Tl-Zr | 0.095395 | null | null | -0.000021 | 4,081.96022 | 31.344568 |
[
[
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[
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[
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[
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[
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[
2.9140319999999997,
4.366741060704,
... | [
[
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[
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[
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] | [
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67,
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46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209969 | Pm-3 | Ho-Na-O-Pd | 0 | 0.0424 | null | -0.000004 | 5,966.812565 | 153.843094 |
[
[
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[
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[
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[
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[
-0.9837011872038145,
-2.73085376290105... | [
[
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[
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[
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] | [
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67,
67,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004683367> | R-3m | Ho-Na-O-Pd | 0.048526 | null | null | 0 | 3,111.714567 | 75.042152 |
[
[
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0,
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[
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[
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[
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[
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[
-1.972041571291129,
-2.7350520... | [
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[
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[
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] | [
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67,
46,
46,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004713486> | C2/m | Ho-Na-O-Pd | 0.08613 | null | null | 0.00486 | 4,509.501519 | 81.582031 |
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