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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1.5188081039301493
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[
2.0427057129641746,
4.358316900209885,
12.06049731606985... | [
[
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0,
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[
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[
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0,
13.57930542
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] | [
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66,
66,
66,
66,
66,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1212856 | Cmcm | Co-Dy-Si | 0.024735 | 0 | null | 0.006629 | 2,775.061241 | 100.197876 |
[
[
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[
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[
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[
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[
1.04698... | [
[
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0,
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[
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[
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0,
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] | [
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66,
66,
66,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-19767 | Pnma | Co-Dy-Si | 0.0223 | 0 | null | null | 2,769.151732 | 121.646591 |
[
[
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[
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[
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[
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[... | [
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0,
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[
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[
0,
0,
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] | [
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66,
66,
66,
27,
27,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002317066> | P2_13 | Co-Dy-Si | 0.093046 | null | null | 0 | 2,769.151732 | 93.99881 |
[
[
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[
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0,
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[
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[
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[
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... | [
[
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0,
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[
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[
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0,
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] | [
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66,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002317065> | P4/nmm | Co-Dy-Si | 0 | null | null | -0.000638 | 2,769.151732 | 119.208321 |
[
[
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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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66,
66,
66,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-31093 | C2/m | Co-Dy-Si | 0.015931 | 0 | null | 0.004303 | 2,778.411659 | 97.370956 |
[
[
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[
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[
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[
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-3.49619263... | [
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0,
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[
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] | [
66,
66,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002318158> | Immm | Co-Dy-Si | 0.054749 | null | null | 0.000058 | 2,778.411659 | 100.911644 |
[
[
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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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12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | alex<agm003288504> | C2/c | Li-Mg | 0.084269 | null | null | 0.000001 | 879.326032 | 32.491016 |
[
[
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[
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[
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[
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[
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1.340002631182961... | [
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[
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] | [
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27,
27,
14,
14
] | [
1,
1,
1
] | mp-5976 | I4/mmm | Co-Dy-Si | 0 | 0 | null | -0.000005 | 2,609.398774 | 148.567352 |
[
[
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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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66,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-8742 | Cmcm | Co-Dy-Si | 0 | 0 | null | -0 | 2,590.164844 | 127.512543 |
[
[
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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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66,
66,
66,
27,
27,
27,
27,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002187240> | P6_3/mmc | Co-Dy-Si | 0.030386 | null | null | -0.000007 | 2,855.23111 | 129.886139 |
[
[
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[
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[
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[
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[
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... | [
[
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[
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0,
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[
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] | [
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66,
27,
27,
27,
14
] | [
1,
1,
1
] | alex<agm002318734> | R-3m | Co-Dy-Si | 0.038736 | null | null | 0.001972 | 2,855.23111 | 129.410355 |
[
[
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[
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[
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[
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[
2.508... | [
[
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[
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[
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0,
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] | [
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66,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003409547> | Cmcm | Co-Dy-Si | 0.07489 | null | null | -0.000001 | 2,485.432972 | 159.431808 |
[
[
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[
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[
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[
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-2.875992763855... | [
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[
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0,
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[
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] | [
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66,
66,
66,
27,
27,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002317050> | C2/c | Co-Dy-Si | 0.012412 | null | null | -0.000001 | 2,874.656163 | 101.360703 |
[
[
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[
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[
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[
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[
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2.031880405,
... | [
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[
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[
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] | [
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66,
66,
27,
27,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002356874> | Cmmm | Co-Dy-Si | 0.022024 | null | null | 0.000185 | 2,526.404557 | 112.238358 |
[
[
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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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27,
27,
27,
14,
14
] | [
1,
1,
1
] | alex<agm002240011> | P6/mmm | Co-Dy-Si | 0 | null | null | -0.000016 | 2,622.900208 | 149.817612 |
[
[
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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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66,
66,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003715874> | Pnma | Co-Dy-Si | 0.032496 | null | null | 0.000012 | 2,444.0671 | 127.126091 |
[
[
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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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3,
3,
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12
] | [
1,
1,
1
] | alex<agm003195059> | I4/m | Li-Mg | 0.021646 | null | null | -0 | 2,472.897501 | 19.936066 |
[
[
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[
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2.828387567908418... | [
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[
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] | [
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27,
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14,
14
] | [
1,
1,
1
] | alex<agm002316386> | I4mm | Co-Dy-Si | 0 | null | null | 0.000048 | 2,444.0671 | 115.313622 |
[
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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,
27,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003553351> | Pmm2 | Co-Dy-Si | 0.060717 | null | null | 0.000438 | 2,847.208103 | 85.604141 |
[
[
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[
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[
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-0.4969445909... | [
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0,
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[
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] | [
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66,
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27,
27,
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27,
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14,
14,
14
] | [
1,
1,
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] | alex<agm003365480> | Fmmm | Co-Dy-Si | 0.08242 | null | null | -0.000001 | 2,616.692984 | 133.761871 |
[
[
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0,
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[
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[
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[
0.7... | [
[
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[
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[
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] | [
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66,
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27,
27,
27,
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14,
14,
14
] | [
1,
1,
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] | alex<agm002316569> | I-43m | Co-Dy-Si | 0.068772 | null | null | 0.005567 | 2,704.809384 | 98.185677 |
[
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[
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[
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0.96589765058... | [
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[
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2.9505915,
2.9505915,
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[
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4.1779635
],
[
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1.54208... | [
[
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0
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[
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5.901183,
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[
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] | [
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56,
77,
71,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1188660 | P4/mnc | Ba-Ir-Lu-O | 0.001869 | 0 | null | 0.013745 | 4,027.021239 | 128.645142 |
[
[
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[
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[
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[
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[
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... | [
[
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[
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[
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0
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] | [
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56,
71,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-22594 | Fm-3m | Ba-Ir-Lu-O | 0 | 0 | null | 0.013737 | 4,027.021239 | 128.78772 |
[
[
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[
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[
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-5.1299906699182785,
-4.2681908669905... | [
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[
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5,
5,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1189091 | R3m | B-Cl-K-O | 0.029804 | 5.3729 | null | null | 2,932.755856 | 45.092506 |
[
[
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[
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[
... | [
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[
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0
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] | [
3,
3,
3,
3,
3,
3,
3,
12
] | [
1,
1,
1
] | alex<agm003264719> | Fm-3m | Li-Mg | 0.009668 | null | null | 0.00005 | 2,966.277506 | 18.036913 |
[
[
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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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29,
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29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | mp-1206157 | P-3m1 | Cu-Si | 0.052407 | 0 | null | null | 1,443.940334 | 133.452988 |
[
[
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[
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[
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[
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[... | [
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0,
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[
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[
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] | [
29,
29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | mp-867317 | P6_3/mmc | Cu-Si | 0.014046 | 0 | 141.311379 | null | 1,435.796794 | 140.364746 |
[
[
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[
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[
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] | [
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0,
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[
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] | [
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29,
29,
14
] | [
1,
1,
1
] | mp-972828 | I4/mmm | Cu-Si | 0.031516 | 0 | 139.374605 | 0.000009 | 1,435.796794 | 140.559448 |
[
[
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[
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[
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[
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[
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0,
1.15... | [
[
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[
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[
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0,
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] | [
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29,
29,
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29,
29,
14,
14
] | [
1,
1,
1
] | alex<agm003261515> | Pm-3n | Cu-Si | 0.070905 | null | null | -0.000005 | 1,435.796794 | 131.659729 |
[
[
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[
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[
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[
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] | [
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[
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] | [
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29,
29,
14
] | [
1,
1,
1
] | alex<agm002187349> | Fm-3m | Cu-Si | 0.067303 | null | null | -0.000009 | 1,435.796794 | 136.064331 |
[
[
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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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29,
29,
14
] | [
1,
1,
1
] | alex<agm003164115> | Pmmm | Cu-Si | 0.073258 | null | null | -0.000004 | 1,435.796794 | 137.58461 |
[
[
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[
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[
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[
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[
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[
0,
0,
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] | [
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29,
29,
14
] | [
1,
1,
1
] | alex<agm002187346> | Pm-3m | Cu-Si | 0.03682 | null | null | -0.000023 | 1,435.796794 | 136.814606 |
[
[
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[
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[
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[
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[
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] | [
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29,
29,
14
] | [
1,
1,
1
] | alex<agm003164117> | Pmm2 | Cu-Si | 0.065799 | null | null | 0 | 1,435.796794 | 142.625122 |
[
[
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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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]
] | [
29,
29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | alex<agm002187350> | Pmmn | Cu-Si | 0.010613 | null | null | 0 | 1,435.796794 | 143.051926 |
[
[
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[
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[
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[
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[
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-2.745317895... | [
[
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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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3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | alex<agm003293443> | R-3m | Li-Mg | 0.074795 | null | null | 0.000076 | 1,424.671711 | 36.596085 |
[
[
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0,
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[
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[
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[
3.105... | [
[
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[
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] | [
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29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | alex<agm003264640> | I4/mmm | Cu-Si | 0.036432 | null | null | -0 | 1,435.796794 | 140.209488 |
[
[
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[
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[
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[
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-0.66707637463158... | [
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[
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[
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] | [
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29,
29,
14
] | [
1,
1,
1
] | alex<agm003164116> | Imm2 | Cu-Si | 0.056839 | null | null | -0 | 1,435.796794 | 143.352249 |
[
[
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[
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[
2.0... | [
[
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[
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[
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] | [
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29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | alex<agm003283083> | P6_3/mmc | Cu-Si | 0.057138 | null | null | -0.000113 | 1,435.796794 | 124.319954 |
[
[
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[
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[
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[
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] | [
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[
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[
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] | [
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003164113> | P4/mmm | Cu-Si | 0.09859 | null | null | -0.000002 | 1,435.796794 | 125.548592 |
[
[
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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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0,
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]
] | [
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | alex<agm003197219> | Cmmm | Cu-Si | 0.091576 | null | null | -0.000117 | 1,409.505244 | 139.734222 |
[
[
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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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29,
29,
29,
29,
29,
29,
29,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002187333> | Pnma | Cu-Si | 0.096216 | null | null | 0 | 1,409.505244 | 141.108688 |
[
[
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] | [
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[
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] | [
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29,
14
] | [
1,
1,
1
] | alex<agm003158113> | I4/mmm | Cu-Si | 0.097992 | null | null | 0.000008 | 1,409.505244 | 135.113785 |
[
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[
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2.5579058... | [
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[
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[
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] | [
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29,
29,
29,
29,
29,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002187331> | P-62m | Cu-Si | 0.079175 | null | null | -0.000056 | 1,409.505244 | 136.392929 |
[
[
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[
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] | [
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[
-2.5157005261422203e-16,
4.108450743338812,
-1.6312658808001732
],
[
0,
0,
5.98933507
]
] | [
58,
58,
31,
31
] | [
1,
1,
1
] | mp-1018276 | Cmcm | Ce-Ga | 0.028858 | 0 | null | 0.02031 | 2,701.27717 | 70.960808 |
[
[
2.03419248,
2.4379875061803724,
0.38289090262563796
],
[
-1.8882912916048132e-16,
3.0838137051752637,
1.7430236985234797
],
[
2.03419248,
0,
1.2455836547408082e-16
],
[
-3.6639341162542255e-17,
0.5983658502688611,
1.2601797599935165
],
[
2.034192... | [
[
4.06838496,
0,
2.4911673094816164e-16
],
[
-2.2546847032302357e-16,
3.682179555444125,
-1.748393881483004
],
[
0,
0,
4.75159734
]
] | [
29,
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003298988> | Cmmm | Cu-Si | 0.038636 | null | null | 0 | 1,459.392364 | 138.408463 |
[
[
2.940699370060167e-11,
0.042998107811433775,
0.0006800277156736919
],
[
1.326579606045134,
1.5281663049502767,
1.5632383921853696
],
[
2.0345685709098544e-9,
2.9748909882236836,
3.2049548393645475
],
[
1.5656411141325472e-8,
3.4954924368141285,
0.6616081... | [
[
2.65315921,
0,
1.6245914670774101e-16
],
[
-1.326579601916808,
4.508159899037285,
-1.242073071750848
],
[
0,
0,
5.97013766
]
] | [
29,
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003197221> | Cm | Cu-Si | 0.041655 | null | null | -0 | 1,459.392364 | 142.76355 |
[
[
1.1459532832923898,
1.82313577,
3.4655592914009663
],
[
0.5597906845605526,
0,
1.6929030215725054
],
[
-1.1163486925707726e-16,
1.82313577,
1.1163486925707726e-16
],
[
2.8749020351597627,
0,
2.932773515102067
],
[
2.2887394364279254,
1.823135... | [
[
3.4346927197203154,
0,
-1.135746683325428
],
[
-2.2326973851415453e-16,
3.64627154,
2.2326973851415453e-16
],
[
0,
0,
5.76142322
]
] | [
29,
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003203700> | Cmmm | Cu-Si | 0.019846 | null | null | 0 | 1,459.392364 | 136.804092 |
[
[
-8.855506440404437e-34,
-1.1963098515977249e-17,
1.4517733977985139
],
[
4.11759012,
-1.2572726430319645,
3.731079101100743
],
[
4.11759012,
-2.602572963566469,
1.5025962011007428
],
[
2.05879506,
-1.2866152021994777,
2.2284828999999995
],
[
2.05... | [
[
4.11759012,
0,
2.521296780329383e-16
],
[
-2.363473783661873e-16,
3.8598456065984337,
2.228482900000001
],
[
2.363473783661873e-16,
-3.8598456065984337,
2.228482899999999
]
] | [
29,
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003203699> | P-62m | Cu-Si | 0.009278 | null | null | -0.000052 | 1,459.392364 | 145.712555 |
[
[
-4.017851558494108,
-3.255928184734422,
-0.013427009732961516
],
[
-1.9928457542011608,
-1.6471668963250743,
-0.04217197155409898
],
[
-4.326054351392568,
-0.7846492721067936,
0.6661983614999537
],
[
-6.351060155685515,
-2.3934105605161413,
0.69494332332... | [
[
-3.3375623651767072,
0,
-1.5135488036411722
],
[
-1.6687811795332619,
-4.040577456841215,
-0.7567744009506628
],
[
-3.3375623651767072,
0,
2.9230945563588273
]
] | [
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003195015> | I4/m | Cu-Si | 0.02036 | null | null | 0 | 1,450.250558 | 140.108307 |
[
[
0.7385661014734004,
8.355921579301645,
1.2792340124999995
],
[
1.4771322029468001,
4.177960789650823,
4.440892098500626e-16
],
[
-0.7385661014733995,
10.444901974127056,
1.2792340124999995
],
[
-2.2156983044201994,
6.2669411844762335,
1.2792340124999997
... | [
[
1.4771322029468001,
4.177960789650823,
2.5584680250000003
],
[
1.4771322029468001,
4.177960789650823,
-2.5584680249999994
],
[
-2.9542644058936,
4.177960789650823,
0
]
] | [
29,
29,
29,
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003264641> | Fm-3m | Cu-Si | 0.017947 | null | null | 0 | 1,470.305504 | 140.338623 |
[
[
-2.3130809704004713,
0,
1.0855992926283806
],
[
-4.640821009561272,
0,
2.214061829410939
],
[
-2.3151643412913487,
-3.59024533291278,
1.0916910893609488
],
[
-6.95390197920282,
-3.5966835333782914,
3.299661122008268
],
[
-4.638737637155265,
-... | [
[
-3.4769509899808715,
0,
-1.18910419898034
],
[
-1.7384754938568312,
-5.372374991038967,
-0.5945520995365521
],
[
-3.4769509899808715,
0,
4.48876532101966
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
14
] | [
1,
1,
1
] | alex<agm003268343> | I4/mmm | Cu-Si | 0.009045 | null | null | 0 | 1,473.822987 | 144.552185 |
[
[
2.940714422273087,
1.9907045383815825,
1.0483608477130493
],
[
1.444298500873882,
3.928586742006886,
8.283826377076233
],
[
0,
0,
0
],
[
1.1405292634615014,
3.1277459358644277,
3.9228022320206684
],
[
3.2444836596854674,
2.7915453445240406,
... | [
[
4.448770286376143,
0,
0.5235289812013013
],
[
-0.06375736322917397,
5.919291280388468,
2.0229895735879806
],
[
0,
0,
6.78566867
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
14,
14
] | [
1,
1,
1
] | alex<agm003285660> | P-1 | Cu-Si | 0.0213 | null | null | -0.000253 | 1,468.166738 | 143.540771 |
[
[
-0.37711617198808556,
-0.22364375255004865,
-10.84582382490761
],
[
-6.920305786835517,
-4.103995717825133,
-3.8593273162544217
],
[
-1.0832536159828978,
-0.6424092140219283,
-7.347661512934307
],
[
-6.214168342840704,
-3.6852302563532535,
-7.35748962822... | [
[
-2.3654863357481672,
-4.327639470375182,
-0.9955583055810165
],
[
-4.931935623075435,
0,
-0.9955583055810165
],
[
0,
0,
-12.71403453
]
] | [
57,
57,
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-1189382 | R-3m | Co-La | 0.031085 | 0 | null | 0.059991 | 2,860.969731 | 129.182938 |
[
[
0,
0,
0
],
[
3.960388,
1.4499222794306705,
2.5113390550000005
],
[
3.960388,
-1.4499222794306705,
2.5113390549999997
],
[
1.9801939999999998,
0,
2.5113390550000005
],
[
1.9801939999999998,
2.174883419146006,
3.767008582500001
],
[
... | [
[
3.960388,
0,
2.425038243790794e-16
],
[
-2.6634640177758074e-16,
4.349766838292012,
2.511339055000001
],
[
2.6634640177758074e-16,
-4.349766838292012,
2.511339054999999
]
] | [
57,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-1731 | P6/mmm | Co-La | 0.028815 | 0 | 133.179721 | 0.078164 | 2,828.150017 | 135.181366 |
[
[
3.8878784725722917,
1.8707983751802022,
9.344276009210825
],
[
2.9552678941125143,
-1.2481576838793564,
4.3230959749138815
],
[
1.205816945181731,
1.2481576838793562,
6.492124599383061
],
[
2.2819750321265535,
0.20850566419283686,
0.6980840593830614
],... | [
[
0.14354750848504566,
-4.158608078746078,
0.7728605057030575
],
[
4.161084839294245,
0,
-0.7728605057030575
],
[
-0.14354750848504566,
4.158608078746078,
10.815220574296943
]
] | [
58,
58,
58,
58,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002151411> | I4_1/amd | Ce-Ga | 0.042161 | null | null | -0.020743 | 2,701.27717 | 69.962631 |
[
[
2.399393999618372,
1.5535525131105108,
0.6835314806320003
],
[
-8.866523442750829e-10,
3.609432489018125,
7.058972519368001
],
[
-3.816281363623463e-10,
1.5535525131105108,
3.1877205193680003
],
[
2.399393999113348,
3.609432489018125,
4.5547834806320004
... | [
[
4.798788,
0,
2.9384101819933646e-16
],
[
-2.3993940012682806,
5.162985002128636,
3.4861322505116874e-16
],
[
0,
0,
7.742504
]
] | [
57,
57,
57,
57,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | mp-569054 | Cmce | Co-La | 0.006573 | 0 | 75.018832 | 0.020092 | 2,944.438635 | 77.757568 |
[
[
2.2351970810279607,
0.787141056075359,
-1.404880128657991
],
[
-2.791725953626617,
-1.769666653371922,
-6.2921093259932785
],
[
-0.7961799317870649,
0.08098168114951376,
-3.177997082013553
],
[
-3.7447689227745817,
1.1933751545640778,
-4.518992372637716
... | [
[
-2.706061189594815,
4.513764866020309,
-0.938715731020274
],
[
5.262778774331165,
0,
-0.938715731020274
],
[
-2.5567175847363504,
-4.513764866020309,
-6.2282244879594515
]
] | [
57,
57,
57,
57,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm003205034> | Fdd2 | Co-La | 0.041461 | null | null | 0.015634 | 2,944.438635 | 80.646667 |
[
[
1.0336826210488619,
-1.4117138600961365,
-2.9837901456518545
],
[
-0.03954725775613149,
-3.1284433837043975,
-0.09847075437613126
],
[
-1.1559577432155348,
-3.491664771113493,
-2.878280455274221
],
[
2.150093106508265,
-1.0484924726870406,
-0.20398044475... | [
[
3.844013468909894,
0,
-1.5438096748965955
],
[
0.9941353632927304,
-4.540157243800534,
2.475350289972013
],
[
-3.844013468909894,
0,
-4.013801515103404
]
] | [
57,
57,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002332942> | Immm | Co-La | 0.042536 | null | null | 0.009948 | 2,944.438635 | 83.925591 |
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